----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- #counterpoise vibfreq psi4.set_memory('50 GB') psi4.set_num_threads(10) psi4.core.IOManager.shared_object().set_default_path('/path/to/user/home/COdimer/vib+cp/temp') dimer = psi4.geometry(""" 0 1 C 0.0000000000 0.6890807464 0.9171748908 O 0.0000000000 0.0000000000 0.0000000000 -- 0 1 C 0.0000000000 -0.6890807457 4.3410689806 O 0.0000000000 0.0000000000 5.2582438714 units angstrom """) psi4.set_options({ "basis": "AUG-CC-PVDZ", "freeze_core": True, "scf_type": "pk" }) freq_e, freq_wfn = psi4.frequency('ccsd(t)', bsse_type = 'cp', molecule=dimer, return_wfn=True) -------------------------------------------------------------------------- Memory set to 46.566 GiB by Python driver. Threads set to 10 by Python driver. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Computations // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:17:36 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.93753 B = 0.11456 C = 0.11132 [cm^-1] Rotational constants: A = 118044.14014 B = 3434.51253 C = 3337.41007 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5368594442E-03. Reciprocal condition number of the overlap matrix is 6.1068004311E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577761 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72302413664627 -9.07333e-01 8.04507e-03 DIIS/ADIIS @RHF iter 2: -112.73167411709593 -8.64998e-03 6.80417e-03 DIIS/ADIIS @RHF iter 3: -112.75206830738810 -2.03942e-02 4.94784e-04 DIIS/ADIIS @RHF iter 4: -112.75221195951077 -1.43652e-04 4.97072e-05 DIIS @RHF iter 5: -112.75221425342119 -2.29391e-06 1.02773e-05 DIIS @RHF iter 6: -112.75221438919657 -1.35775e-07 2.17670e-06 DIIS @RHF iter 7: -112.75221439421419 -5.01763e-09 3.50954e-07 DIIS @RHF iter 8: -112.75221439433840 -1.24203e-10 7.27092e-08 DIIS @RHF iter 9: -112.75221439434348 -5.08749e-12 1.37569e-08 DIIS @RHF iter 10: -112.75221439434365 -1.70530e-13 1.89734e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679058 2Ap -11.381709 3Ap -1.516773 4Ap -0.806685 5Ap -0.632915 1App -0.632915 6Ap -0.556827 Virtual: 2App 0.077342 7Ap 0.077342 8Ap 0.081720 9Ap 0.105051 3App 0.165721 10Ap 0.165721 11Ap 0.225044 4App 0.247787 12Ap 0.247787 13Ap 0.335116 14Ap 0.433321 5App 0.433321 15Ap 0.519351 6App 0.599244 16Ap 0.599244 17Ap 0.696906 7App 0.748486 18Ap 0.748486 19Ap 0.922854 20Ap 1.050681 21Ap 1.053552 8App 1.053552 9App 1.203560 22Ap 1.203560 23Ap 1.428839 10App 1.649620 24Ap 1.649620 11App 1.659751 25Ap 1.659751 12App 1.959992 26Ap 1.959992 27Ap 2.115859 28Ap 2.204122 29Ap 2.965421 30Ap 3.551069 13App 3.551069 14App 3.670448 31Ap 3.670448 32Ap 4.011698 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75221439434365 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3737111165207239 Two-Electron Energy = 62.4799739310270894 Total Energy = -112.7522143943436532 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 : 7.7296237 -7.8130433 -0.0834197 Dipole Y : -59.2682622 59.1572296 -0.1110326 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1388779 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:17:37 2025 Module time: user time = 6.97 seconds = 0.12 minutes system time = 0.50 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 6.97 seconds = 0.12 minutes system time = 0.50 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:17:37 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.53671292154648 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75221439434365 One-electron energy = -56.42181916769087 Two-electron energy = 24.06479490374377 Reference energy = -112.75221439434360 *** tstop() called on nod13 at Thu Nov 6 15:17:37 2025 Module time: user time = 1.10 seconds = 0.02 minutes system time = 0.13 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 10.38 seconds = 0.17 minutes system time = 0.78 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752214394343653 Reference energy (file100) = -112.752214394343596 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027375032512933 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302737503251293 0.000e+00 0.000000 0.000000 0.000000 0.145507 1 -0.294305235619800 7.280e-02 0.017517 0.037222 0.037222 0.146781 2 -0.305701183681653 2.882e-02 0.015972 0.033237 0.033237 0.155722 3 -0.309141941836180 1.196e-02 0.019464 0.040554 0.040554 0.163375 4 -0.308895068025203 2.258e-03 0.019827 0.041187 0.041187 0.163588 5 -0.309001225563077 8.703e-04 0.020032 0.041604 0.041604 0.163509 6 -0.309002454429170 1.811e-04 0.020068 0.041678 0.041678 0.163406 7 -0.309002754873413 4.162e-05 0.020073 0.041690 0.041690 0.163385 8 -0.309003077058003 1.374e-05 0.020076 0.041696 0.041696 0.163381 9 -0.309002828387685 3.888e-06 0.020077 0.041697 0.041697 0.163380 10 -0.309002692620910 1.003e-06 0.020077 0.041697 0.041697 0.163380 11 -0.309002718380956 3.111e-07 0.020077 0.041697 0.041697 0.163380 12 -0.309002702027126 1.090e-07 0.020077 0.041697 0.041697 0.163380 13 -0.309002706264183 3.218e-08 0.020077 0.041697 0.041697 0.163380 Iterations converged. Largest TIA Amplitudes: 2 3 0.0318736009 4 27 0.0318736009 2 0 0.0193942996 4 26 0.0193942996 2 18 0.0124345598 4 35 0.0124345598 3 6 -0.0114712565 2 11 0.0111950962 4 31 0.0111950962 3 1 0.0106558297 Largest TIjAb Amplitudes: 3 3 3 3 -0.0452727028 3 3 27 27 -0.0452727028 2 2 3 3 -0.0447340512 4 4 27 27 -0.0447340512 2 4 3 27 -0.0300529756 4 2 27 3 -0.0300529756 2 2 0 3 -0.0297948488 2 2 3 0 -0.0297948488 4 4 26 27 -0.0297948488 4 4 27 26 -0.0297948488 SCF energy (wfn) = -112.752214394343653 Reference energy (file100) = -112.752214394343596 Opposite-spin MP2 correlation energy = -0.222670378167775 Same-spin MP2 correlation energy = -0.080067125083518 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302737503251293 * MP2 total energy = -113.054951897594890 Opposite-spin CCSD correlation energy = -0.241434473518717 Same-spin CCSD correlation energy = -0.067568232745466 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309002706264183 * CCSD total energy = -113.061217100607777 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752214394343653 Reference energy (file100) = -112.752214394343596 CCSD energy (file100) = -0.309002706264183 Total CCSD energy (file100) = -113.061217100607777 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012835695438653 * CCSD(T) total energy = -113.074052796046431 Psi4 stopped on: Thursday, 06 November 2025 03:17PM Psi4 wall time for execution: 0:00:03.40 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [-1.3032649034841324, 3.235111056147856, 0.0, 0.0008185214984322554, 4.968320408906546, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:17:39 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303264903484 3.235111056148 0.000000000000 12.000000000000 O 0.000818521498 4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.92769 B = 0.11456 C = 0.11132 [cm^-1] Rotational constants: A = 117749.32311 B = 3434.53971 C = 3337.19950 [MHz] Nuclear repulsion = 22.129808648327753 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5384800465E-03. Reciprocal condition number of the overlap matrix is 6.1111045804E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81442440631052 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72284764093006 -9.08423e-01 8.05290e-03 DIIS/ADIIS @RHF iter 2: -112.73147331042222 -8.62567e-03 6.81883e-03 DIIS/ADIIS @RHF iter 3: -112.75196270655078 -2.04894e-02 4.94994e-04 DIIS/ADIIS @RHF iter 4: -112.75210654871215 -1.43842e-04 4.98551e-05 DIIS @RHF iter 5: -112.75210885815851 -2.30945e-06 1.03166e-05 DIIS @RHF iter 6: -112.75210899531257 -1.37154e-07 2.19927e-06 DIIS @RHF iter 7: -112.75210900041662 -5.10406e-09 3.58885e-07 DIIS @RHF iter 8: -112.75210900054520 -1.28580e-10 7.54742e-08 DIIS @RHF iter 9: -112.75210900055097 -5.76961e-12 1.40210e-08 DIIS @RHF iter 10: -112.75210900055110 -1.27898e-13 1.88583e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679075 2Ap -11.381962 3Ap -1.516354 4Ap -0.806634 5Ap -0.632659 1App -0.632659 6Ap -0.556892 Virtual: 2App 0.077284 7Ap 0.077284 8Ap 0.081733 9Ap 0.105030 3App 0.165557 10Ap 0.165557 11Ap 0.225038 4App 0.247785 12Ap 0.247785 13Ap 0.335121 14Ap 0.433302 5App 0.433302 15Ap 0.519234 16Ap 0.599120 6App 0.599120 17Ap 0.696885 7App 0.748563 18Ap 0.748563 19Ap 0.922190 20Ap 1.050467 8App 1.053525 21Ap 1.053525 9App 1.203444 22Ap 1.203444 23Ap 1.428924 24Ap 1.649510 10App 1.649510 11App 1.659335 25Ap 1.659335 26Ap 1.959762 12App 1.959762 27Ap 2.114955 28Ap 2.203252 29Ap 2.964634 13App 3.551107 30Ap 3.551107 14App 3.670445 31Ap 3.670445 32Ap 4.010834 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75210900055110 => Energetics <= Nuclear Repulsion Energy = 22.1298086483277530 One-Electron Energy = -197.3513648516498904 Two-Electron Energy = 62.4694472027710361 Total Energy = -112.7521090005511013 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 : 7.7288295 -7.8130412 -0.0842117 Dipole Y : -59.2691523 59.1572296 -0.1119227 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1400653 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:17:40 2025 Module time: user time = 6.21 seconds = 0.10 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 34.04 seconds = 0.57 minutes system time = 2.38 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:17:40 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.53085386195806 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.12980864832775 SCF energy = -112.75210900055110 One-electron energy = -56.41173149263564 Two-electron energy = 24.06066770571475 Reference energy = -112.75210900055120 *** tstop() called on nod13 at Thu Nov 6 15:17:41 2025 Module time: user time = 1.36 seconds = 0.02 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 37.97 seconds = 0.63 minutes system time = 2.77 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752109000551101 Reference energy (file100) = -112.752109000551201 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028494718721774 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302849471872177 0.000e+00 0.000000 0.000000 0.000000 0.145579 1 -0.294364946424377 7.292e-02 0.017551 0.037299 0.037299 0.146805 2 -0.305780810025004 2.889e-02 0.015997 0.033294 0.033294 0.155748 3 -0.309229618819691 1.198e-02 0.019497 0.040629 0.040629 0.163411 4 -0.308982054030398 2.264e-03 0.019862 0.041266 0.041266 0.163626 5 -0.309088572667332 8.731e-04 0.020068 0.041685 0.041685 0.163546 6 -0.309089779514389 1.816e-04 0.020103 0.041759 0.041759 0.163443 7 -0.309090083421740 4.173e-05 0.020109 0.041771 0.041771 0.163422 8 -0.309090406136849 1.377e-05 0.020111 0.041777 0.041777 0.163418 9 -0.309090156125241 3.901e-06 0.020112 0.041778 0.041778 0.163417 10 -0.309090019825361 1.006e-06 0.020112 0.041778 0.041778 0.163417 11 -0.309090045694601 3.121e-07 0.020112 0.041778 0.041778 0.163417 12 -0.309090029264932 1.095e-07 0.020112 0.041778 0.041778 0.163417 13 -0.309090033505117 3.229e-08 0.020112 0.041778 0.041778 0.163417 Iterations converged. Largest TIA Amplitudes: 2 3 0.0319256846 4 27 0.0319256846 2 0 0.0194745291 4 26 0.0194745291 2 18 0.0124441823 4 35 0.0124441823 3 6 -0.0114791018 2 11 0.0112093632 4 31 0.0112093632 3 1 0.0106595216 Largest TIjAb Amplitudes: 3 3 3 3 -0.0452300790 3 3 27 27 -0.0452300790 2 2 3 3 -0.0447344925 4 4 27 27 -0.0447344925 2 4 3 27 -0.0300510100 4 2 27 3 -0.0300510100 2 2 0 3 -0.0298674825 2 2 3 0 -0.0298674825 4 4 26 27 -0.0298674825 4 4 27 26 -0.0298674825 SCF energy (wfn) = -112.752109000551101 Reference energy (file100) = -112.752109000551201 Opposite-spin MP2 correlation energy = -0.222748129381880 Same-spin MP2 correlation energy = -0.080101342490297 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302849471872177 * MP2 total energy = -113.054958472423380 Opposite-spin CCSD correlation energy = -0.241506283884385 Same-spin CCSD correlation energy = -0.067583749620731 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309090033505117 * CCSD total energy = -113.061199034056315 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752109000551101 Reference energy (file100) = -112.752109000551201 CCSD energy (file100) = -0.309090033505117 Total CCSD energy (file100) = -113.061199034056315 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012853220572976 * CCSD(T) total energy = -113.074052254629294 Psi4 stopped on: Thursday, 06 November 2025 03:17PM Psi4 wall time for execution: 0:00:05.16 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [-1.3010828732371804, 3.235111056147856, 0.0, -0.0008185214984328639, 4.968320408906546, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:17:45 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.301082873237 3.235111056148 0.000000000000 12.000000000000 O -0.000818521498 4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.94740 B = 0.11456 C = 0.11133 [cm^-1] Rotational constants: A = 118340.06386 B = 3434.48535 C = 3337.62036 [MHz] Nuclear repulsion = 22.153238349673124 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5352426804E-03. Reciprocal condition number of the overlap matrix is 6.1025066827E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81695767960645 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72319863448027 -9.06241e-01 8.03726e-03 DIIS/ADIIS @RHF iter 2: -112.73187269814801 -8.67406e-03 6.78956e-03 DIIS/ADIIS @RHF iter 3: -112.75217227601807 -2.02996e-02 4.94577e-04 DIIS/ADIIS @RHF iter 4: -112.75231573940620 -1.43463e-04 4.95611e-05 DIIS @RHF iter 5: -112.75231801800952 -2.27860e-06 1.02381e-05 DIIS @RHF iter 6: -112.75231815242354 -1.34414e-07 2.15450e-06 DIIS @RHF iter 7: -112.75231815735697 -4.93343e-09 3.43223e-07 DIIS @RHF iter 8: -112.75231815747668 -1.19712e-10 6.99563e-08 DIIS @RHF iter 9: -112.75231815748160 -4.91696e-12 1.34624e-08 DIIS @RHF iter 10: -112.75231815748170 -9.94760e-14 1.90828e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679041 2Ap -11.381456 3Ap -1.517192 4Ap -0.806736 5Ap -0.633171 1App -0.633171 6Ap -0.556761 Virtual: 7Ap 0.077400 2App 0.077400 8Ap 0.081707 9Ap 0.105072 10Ap 0.165886 3App 0.165886 11Ap 0.225050 12Ap 0.247790 4App 0.247790 13Ap 0.335112 5App 0.433341 14Ap 0.433341 15Ap 0.519468 16Ap 0.599367 6App 0.599367 17Ap 0.696926 18Ap 0.748409 7App 0.748409 19Ap 0.923516 20Ap 1.050897 21Ap 1.053579 8App 1.053579 22Ap 1.203676 9App 1.203676 23Ap 1.428754 24Ap 1.649730 10App 1.649730 25Ap 1.660166 11App 1.660166 12App 1.960223 26Ap 1.960223 27Ap 2.116757 28Ap 2.204999 29Ap 2.966211 30Ap 3.551031 13App 3.551031 31Ap 3.670451 14App 3.670451 32Ap 4.012563 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75231815748170 => Energetics <= Nuclear Repulsion Energy = 22.1532383496731242 One-Electron Energy = -197.3960573886274403 Two-Electron Energy = 62.4905008814726202 Total Energy = -112.7523181574816817 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 : 7.7304157 -7.8130454 -0.0826298 Dipole Y : -59.2673723 59.1572296 -0.1101427 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1376920 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:17:46 2025 Module time: user time = 9.31 seconds = 0.16 minutes system time = 0.57 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 76.77 seconds = 1.28 minutes system time = 6.14 seconds = 0.10 minutes total time = 10 seconds = 0.17 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:17:46 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.54257269656007 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.15323834967312 SCF energy = -112.75231815748170 One-electron energy = -56.43190554150290 Two-electron energy = 24.06892173090788 Reference energy = -112.75231815748197 *** tstop() called on nod13 at Thu Nov 6 15:17:47 2025 Module time: user time = 1.13 seconds = 0.02 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 81.62 seconds = 1.36 minutes system time = 6.59 seconds = 0.11 minutes total time = 11 seconds = 0.18 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752318157481696 Reference energy (file100) = -112.752318157481966 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3026256747635809 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302625674763581 0.000e+00 0.000000 0.000000 0.000000 0.145435 1 -0.294245517141063 7.269e-02 0.017483 0.037145 0.037145 0.146756 2 -0.305621620679464 2.876e-02 0.015948 0.033181 0.033181 0.155697 3 -0.309054342592399 1.194e-02 0.019431 0.040479 0.040479 0.163338 4 -0.308808158583018 2.252e-03 0.019793 0.041109 0.041109 0.163550 5 -0.308913956518610 8.674e-04 0.019997 0.041524 0.041524 0.163472 6 -0.308915207078669 1.806e-04 0.020032 0.041597 0.041597 0.163369 7 -0.308915504071412 4.152e-05 0.020038 0.041609 0.041609 0.163349 8 -0.308915825721452 1.371e-05 0.020040 0.041615 0.041615 0.163345 9 -0.308915578381593 3.876e-06 0.020041 0.041616 0.041616 0.163344 10 -0.308915443144641 9.998e-07 0.020041 0.041617 0.041617 0.163344 11 -0.308915468795822 3.102e-07 0.020041 0.041617 0.041617 0.163344 12 -0.308915452517599 1.086e-07 0.020041 0.041617 0.041617 0.163344 13 -0.308915456751410 3.207e-08 0.020041 0.041617 0.041617 0.163344 Iterations converged. Largest TIA Amplitudes: 2 3 0.0318214430 4 27 0.0318214430 2 0 0.0193144387 4 26 0.0193144387 2 18 0.0124249277 4 35 0.0124249277 3 6 -0.0114634347 2 11 0.0111808498 4 31 0.0111808498 3 1 0.0106521301 Largest TIjAb Amplitudes: 3 3 3 3 -0.0453147542 3 3 27 27 -0.0453147542 2 2 3 3 -0.0447329845 4 4 27 27 -0.0447329845 2 4 3 27 -0.0300545299 4 2 27 3 -0.0300545299 2 2 0 3 -0.0297221604 2 2 3 0 -0.0297221604 4 4 26 27 -0.0297221604 4 4 27 26 -0.0297221604 SCF energy (wfn) = -112.752318157481696 Reference energy (file100) = -112.752318157481966 Opposite-spin MP2 correlation energy = -0.222592718006272 Same-spin MP2 correlation energy = -0.080032956757309 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302625674763581 * MP2 total energy = -113.054943832245542 Opposite-spin CCSD correlation energy = -0.241362726345213 Same-spin CCSD correlation energy = -0.067552730406197 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308915456751410 * CCSD total energy = -113.061233614233373 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752318157481696 Reference energy (file100) = -112.752318157481966 CCSD energy (file100) = -0.308915456751410 Total CCSD energy (file100) = -113.061233614233373 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012818210750236 * CCSD(T) total energy = -113.074051824983613 Psi4 stopped on: Thursday, 06 November 2025 03:17PM Psi4 wall time for execution: 0:00:04.42 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [-1.3021738883606564, 3.23402004102438, 0.0, -3.0422188429368274e-16, 4.969138930404979, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:17:49 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.234020041024 0.000000000000 12.000000000000 O -0.000000000000 4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.93654 B = 0.11455 C = 0.11131 [cm^-1] Rotational constants: A = 118014.59228 B = 3434.24079 C = 3337.12985 [MHz] Nuclear repulsion = 22.125938054979343 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5390164162E-03. Reciprocal condition number of the overlap matrix is 6.1125291672E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81400565570286 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72278887941528 -9.08783e-01 8.05550e-03 DIIS/ADIIS @RHF iter 2: -112.73140646486357 -8.61759e-03 6.82369e-03 DIIS/ADIIS @RHF iter 3: -112.75192745262643 -2.05210e-02 4.95063e-04 DIIS/ADIIS @RHF iter 4: -112.75207135787198 -1.43905e-04 4.99044e-05 DIIS @RHF iter 5: -112.75207367250273 -2.31463e-06 1.03297e-05 DIIS @RHF iter 6: -112.75207381011620 -1.37613e-07 2.20680e-06 DIIS @RHF iter 7: -112.75207381524937 -5.13317e-09 3.61548e-07 DIIS @RHF iter 8: -112.75207381537949 -1.30115e-10 7.63900e-08 DIIS @RHF iter 9: -112.75207381538513 -5.64171e-12 1.41018e-08 DIIS @RHF iter 10: -112.75207381538542 -2.84217e-13 1.88195e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679080 2Ap -11.382046 3Ap -1.516215 4Ap -0.806617 1App -0.632575 5Ap -0.632575 6Ap -0.556914 Virtual: 2App 0.077265 7Ap 0.077265 8Ap 0.081737 9Ap 0.105023 3App 0.165503 10Ap 0.165503 11Ap 0.225036 12Ap 0.247784 4App 0.247784 13Ap 0.335122 14Ap 0.433296 5App 0.433296 15Ap 0.519195 16Ap 0.599079 6App 0.599079 17Ap 0.696879 18Ap 0.748588 7App 0.748588 19Ap 0.921969 20Ap 1.050396 8App 1.053516 21Ap 1.053516 22Ap 1.203405 9App 1.203405 23Ap 1.428952 24Ap 1.649473 10App 1.649473 11App 1.659198 25Ap 1.659198 12App 1.959686 26Ap 1.959686 27Ap 2.114655 28Ap 2.202967 29Ap 2.964374 13App 3.551120 30Ap 3.551120 31Ap 3.670444 14App 3.670444 32Ap 4.010548 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75207381538542 => Energetics <= Nuclear Repulsion Energy = 22.1259380549793434 One-Electron Energy = -197.3439805955339352 Two-Electron Energy = 62.4659687251691764 Total Energy = -112.7520738153854154 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 : 7.7287339 -7.8130433 -0.0843094 Dipole Y : -59.2695722 59.1572317 -0.1123405 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1404581 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:17:50 2025 Module time: user time = 6.63 seconds = 0.11 minutes system time = 0.40 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 105.09 seconds = 1.75 minutes system time = 8.21 seconds = 0.14 minutes total time = 14 seconds = 0.23 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:17:50 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.52891790995727 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.12593805497934 SCF energy = -112.75207381538542 One-electron energy = -56.40839776411092 Two-electron energy = 24.05930380370333 Reference energy = -112.75207381538551 *** tstop() called on nod13 at Thu Nov 6 15:17:51 2025 Module time: user time = 1.35 seconds = 0.02 minutes system time = 0.33 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 109.38 seconds = 1.82 minutes system time = 8.70 seconds = 0.15 minutes total time = 15 seconds = 0.25 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752073815385415 Reference energy (file100) = -112.752073815385515 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028865024168863 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302886502416886 0.000e+00 0.000000 0.000000 0.000000 0.145603 1 -0.294384675957197 7.296e-02 0.017562 0.037324 0.037324 0.146814 2 -0.305807136251027 2.891e-02 0.016005 0.033312 0.033312 0.155756 3 -0.309258608524046 1.199e-02 0.019508 0.040654 0.040654 0.163424 4 -0.309010815145569 2.266e-03 0.019873 0.041292 0.041292 0.163638 5 -0.309117453437013 8.740e-04 0.020079 0.041712 0.041712 0.163558 6 -0.309118652935985 1.818e-04 0.020115 0.041786 0.041786 0.163455 7 -0.309118957990257 4.176e-05 0.020120 0.041798 0.041798 0.163434 8 -0.309119280879785 1.378e-05 0.020123 0.041804 0.041804 0.163430 9 -0.309119030422558 3.905e-06 0.020124 0.041805 0.041805 0.163429 10 -0.309118893945787 1.007e-06 0.020124 0.041805 0.041805 0.163429 11 -0.309118919851183 3.124e-07 0.020124 0.041805 0.041805 0.163429 12 -0.309118903396403 1.096e-07 0.020124 0.041805 0.041805 0.163429 13 -0.309118907637594 3.233e-08 0.020124 0.041805 0.041805 0.163429 Iterations converged. Largest TIA Amplitudes: 2 3 0.0319428791 4 27 0.0319428791 2 0 0.0195011219 4 26 0.0195011219 2 18 0.0124473600 4 35 0.0124473600 3 6 -0.0114816994 2 11 0.0112140823 4 31 0.0112140823 3 1 0.0106607398 Largest TIjAb Amplitudes: 3 3 3 3 -0.0452158684 3 3 27 27 -0.0452158684 2 2 3 3 -0.0447345007 4 4 27 27 -0.0447345007 2 4 3 27 -0.0300502701 4 2 27 3 -0.0300502701 2 2 0 3 -0.0298914717 2 2 3 0 -0.0298914717 4 4 26 27 -0.0298914717 4 4 27 26 -0.0298914717 SCF energy (wfn) = -112.752073815385415 Reference energy (file100) = -112.752073815385515 Opposite-spin MP2 correlation energy = -0.222773842082305 Same-spin MP2 correlation energy = -0.080112660334582 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302886502416886 * MP2 total energy = -113.054960317802397 Opposite-spin CCSD correlation energy = -0.241530027313138 Same-spin CCSD correlation energy = -0.067588880324456 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309118907637594 * CCSD total energy = -113.061192723023112 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752073815385415 Reference energy (file100) = -112.752073815385515 CCSD energy (file100) = -0.309118907637594 Total CCSD energy (file100) = -113.061192723023112 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012859020613445 * CCSD(T) total energy = -113.074051743636559 Psi4 stopped on: Thursday, 06 November 2025 03:17PM Psi4 wall time for execution: 0:00:04.41 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [-1.3021738883606564, 3.236202071271332, 0.0, -3.0422188429368274e-16, 4.967501887408114, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:17:53 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236202071271 0.000000000000 12.000000000000 O -0.000000000000 4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.93852 B = 0.11457 C = 0.11133 [cm^-1] Rotational constants: A = 118073.71259 B = 3434.78399 C = 3337.69003 [MHz] Nuclear repulsion = 22.157123290526940 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5347074410E-03. Reciprocal condition number of the overlap matrix is 6.1010852571E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81737747324171 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72325605300937 -9.05879e-01 8.03468e-03 DIIS/ADIIS @RHF iter 2: -112.73193805237653 -8.68200e-03 6.78473e-03 DIIS/ADIIS @RHF iter 3: -112.75220638910010 -2.02683e-02 4.94508e-04 DIIS/ADIIS @RHF iter 4: -112.75234979019609 -1.43401e-04 4.95130e-05 DIIS @RHF iter 5: -112.75235206377396 -2.27358e-06 1.02252e-05 DIIS @RHF iter 6: -112.75235219774103 -1.33967e-07 2.14722e-06 DIIS @RHF iter 7: -112.75235220264649 -4.90546e-09 3.40705e-07 DIIS @RHF iter 8: -112.75235220276487 -1.18376e-10 6.90468e-08 DIIS @RHF iter 9: -112.75235220276966 -4.78906e-12 1.33578e-08 DIIS @RHF iter 10: -112.75235220276979 -1.27898e-13 1.91172e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679035 2Ap -11.381372 3Ap -1.517331 4Ap -0.806753 1App -0.633256 5Ap -0.633256 6Ap -0.556739 Virtual: 2App 0.077419 7Ap 0.077419 8Ap 0.081703 9Ap 0.105079 3App 0.165940 10Ap 0.165940 11Ap 0.225052 4App 0.247790 12Ap 0.247790 13Ap 0.335110 14Ap 0.433347 5App 0.433347 15Ap 0.519507 16Ap 0.599408 6App 0.599408 17Ap 0.696933 18Ap 0.748384 7App 0.748384 19Ap 0.923735 20Ap 1.050970 21Ap 1.053588 8App 1.053588 22Ap 1.203714 9App 1.203714 23Ap 1.428726 10App 1.649767 24Ap 1.649767 11App 1.660304 25Ap 1.660304 12App 1.960299 26Ap 1.960299 27Ap 2.117053 28Ap 2.205292 29Ap 2.966474 30Ap 3.551019 13App 3.551019 31Ap 3.670453 14App 3.670453 32Ap 4.012850 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75235220276979 => Energetics <= Nuclear Repulsion Energy = 22.1571232905269397 One-Electron Energy = -197.4034669347507247 Two-Electron Energy = 62.4939914414539928 Total Energy = -112.7523522027697709 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 : 7.7305139 -7.8130433 -0.0825295 Dipole Y : -59.2669542 59.1572275 -0.1097267 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1372992 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:17:54 2025 Module time: user time = 6.40 seconds = 0.11 minutes system time = 0.30 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 140.04 seconds = 2.33 minutes system time = 11.37 seconds = 0.19 minutes total time = 18 seconds = 0.30 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:17:54 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.54451583041271 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.15712329052694 SCF energy = -112.75235220276979 One-electron energy = -56.43524967929061 Two-electron energy = 24.07029001640658 Reference energy = -112.75235220276980 *** tstop() called on nod13 at Thu Nov 6 15:17:55 2025 Module time: user time = 0.72 seconds = 0.01 minutes system time = 0.17 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 143.63 seconds = 2.39 minutes system time = 11.72 seconds = 0.20 minutes total time = 19 seconds = 0.32 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752352202769785 Reference energy (file100) = -112.752352202769799 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3025886257334874 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302588625733487 0.000e+00 0.000000 0.000000 0.000000 0.145411 1 -0.294225714120816 7.265e-02 0.017472 0.037120 0.037120 0.146747 2 -0.305595253267095 2.873e-02 0.015940 0.033162 0.033162 0.155688 3 -0.309025313710538 1.193e-02 0.019420 0.040454 0.040454 0.163325 4 -0.308779358163561 2.250e-03 0.019781 0.041083 0.041083 0.163538 5 -0.308885037191821 8.665e-04 0.019985 0.041498 0.041498 0.163460 6 -0.308886294873871 1.804e-04 0.020020 0.041571 0.041571 0.163357 7 -0.308886590724736 4.149e-05 0.020026 0.041582 0.041582 0.163337 8 -0.308886912196645 1.370e-05 0.020029 0.041588 0.041588 0.163333 9 -0.308886665295562 3.871e-06 0.020029 0.041590 0.041590 0.163332 10 -0.308886530233566 9.988e-07 0.020029 0.041590 0.041590 0.163332 11 -0.308886555848724 3.099e-07 0.020029 0.041590 0.041590 0.163332 12 -0.308886539595520 1.084e-07 0.020029 0.041590 0.041590 0.163332 13 -0.308886543828228 3.203e-08 0.020029 0.041590 0.041590 0.163332 Iterations converged. Largest TIA Amplitudes: 2 3 0.0318041324 4 27 0.0318041324 2 0 0.0192880396 4 26 0.0192880396 2 18 0.0124217319 4 35 0.0124217319 3 6 -0.0114608463 2 11 0.0111761306 4 31 0.0111761306 3 1 0.0106509017 Largest TIjAb Amplitudes: 3 3 3 3 -0.0453285710 3 3 27 27 -0.0453285710 2 2 3 3 -0.0447324927 4 4 27 27 -0.0447324927 2 4 3 27 -0.0300549545 4 2 27 3 -0.0300549545 2 2 0 3 -0.0296980467 2 2 3 0 -0.0296980467 4 4 26 27 -0.0296980467 4 4 27 26 -0.0296980467 SCF energy (wfn) = -112.752352202769785 Reference energy (file100) = -112.752352202769799 Opposite-spin MP2 correlation energy = -0.222566987638835 Same-spin MP2 correlation energy = -0.080021638094652 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302588625733487 * MP2 total energy = -113.054940828503291 Opposite-spin CCSD correlation energy = -0.241338950458722 Same-spin CCSD correlation energy = -0.067547593369507 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308886543828228 * CCSD total energy = -113.061238746598022 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752352202769785 Reference energy (file100) = -112.752352202769799 CCSD energy (file100) = -0.308886543828228 Total CCSD energy (file100) = -113.061238746598022 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012812422111080 * CCSD(T) total energy = -113.074051168709104 Psi4 stopped on: Thursday, 06 November 2025 03:17PM Psi4 wall time for execution: 0:00:03.13 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [-1.3010828732371804, 3.236202071271332, 0.0, -0.0008185214984328639, 4.967501887408114, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:17:57 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.301082873237 3.236202071271 0.000000000000 12.000000000000 O -0.000818521498 4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.94839 B = 0.11457 C = 0.11134 [cm^-1] Rotational constants: A = 118369.75847 B = 3434.75682 C = 3337.90036 [MHz] Nuclear repulsion = 22.168863643324638 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5330926186E-03. Reciprocal condition number of the overlap matrix is 6.0967969402E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81864565324388 -1.11819e+02 0.00000e+00 @RHF iter 1: -112.72342822303580 -9.04783e-01 8.02691e-03 DIIS/ADIIS @RHF iter 2: -112.73213405312615 -8.70583e-03 6.77016e-03 DIIS/ADIIS @RHF iter 3: -112.75230837845486 -2.01743e-02 4.94302e-04 DIIS/ADIIS @RHF iter 4: -112.75245159219155 -1.43214e-04 4.93691e-05 DIIS @RHF iter 5: -112.75245385073556 -2.25854e-06 1.01863e-05 DIIS @RHF iter 6: -112.75245398336139 -1.32626e-07 2.12544e-06 DIIS @RHF iter 7: -112.75245398818484 -4.82345e-09 3.33234e-07 DIIS @RHF iter 8: -112.75245398829961 -1.14767e-10 6.63104e-08 DIIS @RHF iter 9: -112.75245398830390 -4.29168e-12 1.30203e-08 DIIS @RHF iter 10: -112.75245398830400 -9.94760e-14 1.92128e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679018 2Ap -11.381118 3Ap -1.517751 4Ap -0.806805 1App -0.633512 5Ap -0.633512 6Ap -0.556673 Virtual: 2App 0.077477 7Ap 0.077477 8Ap 0.081690 9Ap 0.105100 10Ap 0.166105 3App 0.166105 11Ap 0.225058 4App 0.247793 12Ap 0.247793 13Ap 0.335106 14Ap 0.433366 5App 0.433366 15Ap 0.519623 16Ap 0.599532 6App 0.599532 17Ap 0.696953 7App 0.748307 18Ap 0.748307 19Ap 0.924395 20Ap 1.051190 21Ap 1.053615 8App 1.053615 9App 1.203831 22Ap 1.203831 23Ap 1.428642 10App 1.649878 24Ap 1.649878 11App 1.660720 25Ap 1.660720 26Ap 1.960530 12App 1.960530 27Ap 2.117943 28Ap 2.206181 29Ap 2.967269 13App 3.550981 30Ap 3.550981 14App 3.670456 31Ap 3.670456 32Ap 4.013717 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75245398830400 => Energetics <= Nuclear Repulsion Energy = 22.1688636433246380 One-Electron Energy = -197.4258568968421628 Two-Electron Energy = 62.5045392652135234 Total Energy = -112.7524539883039978 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 : 7.7313056 -7.8130454 -0.0817398 Dipole Y : -59.2660640 59.1572275 -0.1088364 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1361131 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:17:57 2025 Module time: user time = 6.27 seconds = 0.10 minutes system time = 0.36 seconds = 0.01 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 165.11 seconds = 2.75 minutes system time = 13.20 seconds = 0.22 minutes total time = 21 seconds = 0.35 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:17:58 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.55038801662464 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.16886364332464 SCF energy = -112.75245398830400 One-electron energy = -56.44535403012991 Two-electron energy = 24.07442441512565 Reference energy = -112.75245398830425 *** tstop() called on nod13 at Thu Nov 6 15:17:58 2025 Module time: user time = 1.44 seconds = 0.02 minutes system time = 0.27 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 169.49 seconds = 2.82 minutes system time = 13.68 seconds = 0.23 minutes total time = 22 seconds = 0.37 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.168863643324638 SCF energy (wfn) = -112.752453988303998 Reference energy (file100) = -112.752453988304254 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3024767654080361 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302476765408036 0.000e+00 0.000000 0.000000 0.000000 0.145340 1 -0.294165869031447 7.254e-02 0.017438 0.037043 0.037043 0.146723 2 -0.305515619216474 2.867e-02 0.015915 0.033106 0.033106 0.155663 3 -0.308937646908882 1.190e-02 0.019387 0.040378 0.040378 0.163289 4 -0.308692380929592 2.245e-03 0.019747 0.041005 0.041005 0.163500 5 -0.308797701638768 8.637e-04 0.019950 0.041417 0.041417 0.163422 6 -0.308798980627698 1.799e-04 0.019985 0.041490 0.041490 0.163321 7 -0.308799273035844 4.138e-05 0.019990 0.041502 0.041502 0.163300 8 -0.308799593966818 1.366e-05 0.019993 0.041508 0.041508 0.163296 9 -0.308799348384467 3.859e-06 0.019994 0.041509 0.041509 0.163295 10 -0.308799213848983 9.957e-07 0.019994 0.041509 0.041509 0.163295 11 -0.308799239355507 3.089e-07 0.019994 0.041509 0.041509 0.163295 12 -0.308799223177749 1.080e-07 0.019994 0.041509 0.041509 0.163295 13 -0.308799227407047 3.192e-08 0.019994 0.041509 0.041509 0.163295 Iterations converged. Largest TIA Amplitudes: 2 3 0.0317517747 4 27 0.0317517747 2 0 0.0192085125 4 26 0.0192085125 2 18 0.0124120683 4 35 0.0124120683 3 6 -0.0114530402 2 11 0.0111618839 4 31 0.0111618839 3 1 0.0106471845 Largest TIjAb Amplitudes: 3 3 3 3 -0.0453699387 3 3 27 27 -0.0453699387 2 2 3 3 -0.0447305893 4 4 27 27 -0.0447305893 2 4 3 27 -0.0300559630 4 2 27 3 -0.0300559630 2 2 0 3 -0.0296251461 2 2 3 0 -0.0296251461 4 4 26 27 -0.0296251461 4 4 27 26 -0.0296251461 SCF energy (wfn) = -112.752453988303998 Reference energy (file100) = -112.752453988304254 Opposite-spin MP2 correlation energy = -0.222489297022070 Same-spin MP2 correlation energy = -0.079987468385966 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302476765408036 * MP2 total energy = -113.054930753712284 Opposite-spin CCSD correlation energy = -0.241267147293968 Same-spin CCSD correlation energy = -0.067532080113079 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308799227407047 * CCSD total energy = -113.061253215711304 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.168863643324638 SCF energy (wfn) = -112.752453988303998 Reference energy (file100) = -112.752453988304254 CCSD energy (file100) = -0.308799227407047 Total CCSD energy (file100) = -113.061253215711304 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012794957062067 * CCSD(T) total energy = -113.074048172773374 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:05.56 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [-1.3032649034841324, 3.23402004102438, 0.0, 0.0008185214984322554, 4.969138930404979, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:02 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303264903484 3.234020041024 0.000000000000 12.000000000000 O 0.000818521498 4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.92671 B = 0.11455 C = 0.11131 [cm^-1] Rotational constants: A = 117719.89667 B = 3434.26798 C = 3336.91931 [MHz] Nuclear repulsion = 22.114248617371810 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5406389765E-03. Reciprocal condition number of the overlap matrix is 6.1168387913E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81274056852108 -1.11813e+02 0.00000e+00 @RHF iter 1: -112.72261007811316 -9.09870e-01 8.06337e-03 DIIS/ADIIS @RHF iter 2: -112.73120309329050 -8.59302e-03 6.83841e-03 DIIS/ADIIS @RHF iter 3: -112.75181989507553 -2.06168e-02 4.95275e-04 DIIS/ADIIS @RHF iter 4: -112.75196399171692 -1.44097e-04 5.00544e-05 DIIS @RHF iter 5: -112.75196632215956 -2.33044e-06 1.03693e-05 DIIS @RHF iter 6: -112.75196646117251 -1.39013e-07 2.22980e-06 DIIS @RHF iter 7: -112.75196646639498 -5.22246e-09 3.69717e-07 DIIS @RHF iter 8: -112.75196646652984 -1.34861e-10 7.91607e-08 DIIS @RHF iter 9: -112.75196646653595 -6.11067e-12 1.43270e-08 DIIS @RHF iter 10: -112.75196646653612 -1.70530e-13 1.87017e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679097 2Ap -11.382299 3Ap -1.515796 4Ap -0.806566 5Ap -0.632319 1App -0.632319 6Ap -0.556979 Virtual: 7Ap 0.077206 2App 0.077206 8Ap 0.081750 9Ap 0.105002 3App 0.165339 10Ap 0.165339 11Ap 0.225030 12Ap 0.247782 4App 0.247782 13Ap 0.335127 5App 0.433277 14Ap 0.433277 15Ap 0.519077 16Ap 0.598955 6App 0.598955 17Ap 0.696858 7App 0.748664 18Ap 0.748664 19Ap 0.921303 20Ap 1.050186 21Ap 1.053490 8App 1.053490 22Ap 1.203290 9App 1.203290 23Ap 1.429038 10App 1.649363 24Ap 1.649363 25Ap 1.658782 11App 1.658782 26Ap 1.959456 12App 1.959456 27Ap 2.113745 28Ap 2.202109 29Ap 2.963592 30Ap 3.551158 13App 3.551158 31Ap 3.670442 14App 3.670442 32Ap 4.009685 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75196646653612 => Energetics <= Nuclear Repulsion Energy = 22.1142486173718105 One-Electron Energy = -197.3216778921832883 Two-Electron Energy = 62.4554628082753709 Total Energy = -112.7519664665361177 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 : 7.7279395 -7.8130412 -0.0851017 Dipole Y : -59.2704619 59.1572317 -0.1132302 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1416453 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:03 2025 Module time: user time = 7.84 seconds = 0.13 minutes system time = 0.58 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 210.37 seconds = 3.51 minutes system time = 17.56 seconds = 0.29 minutes total time = 27 seconds = 0.45 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:04 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.52307121685605 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.11424861737181 SCF energy = -112.75196646653612 One-electron energy = -56.39832802436602 Two-electron energy = 24.05518415731416 Reference energy = -112.75196646653610 *** tstop() called on nod13 at Thu Nov 6 15:18:04 2025 Module time: user time = 0.94 seconds = 0.02 minutes system time = 0.25 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 214.95 seconds = 3.58 minutes system time = 17.99 seconds = 0.30 minutes total time = 28 seconds = 0.47 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.114248617371810 SCF energy (wfn) = -112.751966466536118 Reference energy (file100) = -112.751966466536103 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029984390996373 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302998439099637 0.000e+00 0.000000 0.000000 0.000000 0.145675 1 -0.294444259837770 7.307e-02 0.017597 0.037402 0.037402 0.146838 2 -0.305886691548068 2.898e-02 0.016030 0.033369 0.033369 0.155781 3 -0.309346217901291 1.201e-02 0.019541 0.040730 0.040730 0.163460 4 -0.309097733341114 2.271e-03 0.019908 0.041370 0.041370 0.163676 5 -0.309204734026233 8.769e-04 0.020115 0.041792 0.041792 0.163595 6 -0.309205911113212 1.823e-04 0.020151 0.041867 0.041867 0.163491 7 -0.309206219639213 4.187e-05 0.020156 0.041879 0.041879 0.163471 8 -0.309206543052839 1.382e-05 0.020159 0.041885 0.041885 0.163466 9 -0.309206291242435 3.918e-06 0.020159 0.041886 0.041886 0.163466 10 -0.309206154229197 1.010e-06 0.020160 0.041886 0.041886 0.163465 11 -0.309206180244013 3.134e-07 0.020160 0.041886 0.041886 0.163465 12 -0.309206163713238 1.101e-07 0.020160 0.041886 0.041886 0.163465 13 -0.309206167957390 3.244e-08 0.020160 0.041886 0.041886 0.163465 Iterations converged. Largest TIA Amplitudes: 2 3 0.0319947616 4 27 0.0319947616 2 0 0.0195816859 4 26 0.0195816859 2 18 0.0124569512 4 35 0.0124569512 3 6 -0.0114895608 2 11 0.0112283489 4 31 0.0112283489 3 1 0.0106644140 Largest TIjAb Amplitudes: 3 3 3 3 -0.0451725698 3 3 27 27 -0.0451725698 2 2 3 3 -0.0447341106 4 4 27 27 -0.0447341106 2 4 3 27 -0.0300477626 4 2 27 3 -0.0300477626 2 2 0 3 -0.0299638885 2 2 3 0 -0.0299638885 4 4 26 27 -0.0299638885 4 4 27 26 -0.0299638885 SCF energy (wfn) = -112.751966466536118 Reference energy (file100) = -112.751966466536103 Opposite-spin MP2 correlation energy = -0.222851562799442 Same-spin MP2 correlation energy = -0.080146876300196 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302998439099637 * MP2 total energy = -113.054964905635742 Opposite-spin CCSD correlation energy = -0.241601781689516 Same-spin CCSD correlation energy = -0.067604386267873 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309206167957390 * CCSD total energy = -113.061172634493488 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.114248617371810 SCF energy (wfn) = -112.751966466536118 Reference energy (file100) = -112.751966466536103 CCSD energy (file100) = -0.309206167957390 Total CCSD energy (file100) = -113.061172634493488 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012876565443287 * CCSD(T) total energy = -113.074049199936780 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:04.83 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.001091015123475941, -3.0422188429368274e-16, 4.968320408906546, 0.0008185214984325597], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:07 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 -0.001091015123 12.000000000000 O -0.000000000000 4.968320408907 0.000818521498 15.994914619570 Running in c1 symmetry. Rotational constants: A = 3.93752 B = 0.11456 C = 0.11132 [cm^-1] Rotational constants: A = 118043.95352 B = 3434.51253 C = 3337.40992 [MHz] Nuclear repulsion = 22.141514201692786 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5368606310E-03. Reciprocal condition number of the overlap matrix is 6.1068035831E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 46 46 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569036706509 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72302400796960 -9.07334e-01 6.10875e-03 DIIS/ADIIS @RHF iter 2: -112.73167397067807 -8.64996e-03 5.16651e-03 DIIS/ADIIS @RHF iter 3: -112.75207234571326 -2.03984e-02 3.68047e-04 DIIS/ADIIS @RHF iter 4: -112.75221188873510 -1.39543e-04 3.76383e-05 DIIS @RHF iter 5: -112.75221417704115 -2.28831e-06 7.79619e-06 DIIS @RHF iter 6: -112.75221431254536 -1.35504e-07 1.64823e-06 DIIS @RHF iter 7: -112.75221431753664 -4.99128e-09 2.65261e-07 DIIS @RHF iter 8: -112.75221431765959 -1.22952e-10 5.48857e-08 DIIS @RHF iter 9: -112.75221431766485 -5.25802e-12 1.04190e-08 DIIS @RHF iter 10: -112.75221431766505 -1.98952e-13 1.44413e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679058 2A -11.381709 3A -1.516773 4A -0.806685 5A -0.632915 6A -0.632915 7A -0.556827 Virtual: 8A 0.077342 9A 0.077342 10A 0.081720 11A 0.105051 12A 0.165721 13A 0.165721 14A 0.225044 15A 0.247787 16A 0.247787 17A 0.335116 18A 0.433321 19A 0.433321 20A 0.519351 21A 0.599244 22A 0.599244 23A 0.696906 24A 0.748486 25A 0.748486 26A 0.922854 27A 1.050681 28A 1.053552 29A 1.053552 30A 1.203560 31A 1.203560 32A 1.428839 33A 1.649620 34A 1.649620 35A 1.659750 36A 1.659750 37A 1.959992 38A 1.959992 39A 2.115859 40A 2.204121 41A 2.965421 42A 3.551069 43A 3.551069 44A 3.670448 45A 3.670448 46A 4.011698 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75221431766505 => Energetics <= Nuclear Repulsion Energy = 22.1415142016927859 One-Electron Energy = -197.3736947318594730 Two-Electron Energy = 62.4799662125016440 Total Energy = -112.7522143176650502 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 : 7.7296232 -7.8130433 -0.0834201 Dipole Y : -59.2682628 59.1572296 -0.1110332 Dipole Z : -0.0001244 0.0000021 -0.0001223 Magnitude : 0.1388788 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:08 2025 Module time: user time = 7.86 seconds = 0.13 minutes system time = 0.42 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 246.61 seconds = 4.11 minutes system time = 20.40 seconds = 0.34 minutes total time = 32 seconds = 0.53 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 46 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 517967 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:09 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 46 2 5 0 39 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 = -102.53670862535773 Size of irrep 0 of integrals: 2.313 (MW) / 18.508 (MB) Total: 2.313 (MW) / 18.508 (MB) Size of irrep 0 of integrals: 0.297 (MW) / 2.373 (MB) Total: 0.297 (MW) / 2.373 (MB) Size of irrep 0 of tijab amplitudes: 0.038 (MW) / 0.304 (MB) Total: 0.038 (MW) / 0.304 (MB) Nuclear Rep. energy = 22.14151420169279 SCF energy = -112.75221431766505 One-electron energy = -56.42181177178835 Two-electron energy = 24.06479187778836 Reference energy = -112.75221431766494 *** tstop() called on nod13 at Thu Nov 6 15:18:10 2025 Module time: user time = 8.23 seconds = 0.14 minutes system time = 0.48 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 258.31 seconds = 4.31 minutes system time = 21.11 seconds = 0.35 minutes total time = 34 seconds = 0.57 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752214317665050 Reference energy (file100) = -112.752214317664937 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027375852985171 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302737585298517 0.000e+00 0.000000 0.000000 0.000000 0.145507 1 -0.294305279404843 7.280e-02 0.017517 0.037222 0.037222 0.146781 2 -0.305701242043130 2.882e-02 0.015972 0.033237 0.033237 0.155722 3 -0.309142006095312 1.196e-02 0.019464 0.040554 0.040554 0.163375 4 -0.308895131778126 2.258e-03 0.019827 0.041187 0.041187 0.163588 5 -0.309001289580221 8.703e-04 0.020032 0.041605 0.041605 0.163509 6 -0.309002518430290 1.811e-04 0.020068 0.041678 0.041678 0.163406 7 -0.309002818877067 4.162e-05 0.020073 0.041690 0.041690 0.163385 8 -0.309003141062048 1.374e-05 0.020076 0.041696 0.041696 0.163381 9 -0.309002892390750 3.888e-06 0.020077 0.041697 0.041697 0.163380 10 -0.309002756623586 1.003e-06 0.020077 0.041698 0.041698 0.163380 11 -0.309002782383711 3.111e-07 0.020077 0.041698 0.041698 0.163380 12 -0.309002766029826 1.090e-07 0.020077 0.041698 0.041698 0.163380 13 -0.309002770266885 3.218e-08 0.020077 0.041698 0.041698 0.163380 Iterations converged. Largest TIA Amplitudes: 2 4 0.0318341347 3 5 -0.0318341347 2 1 0.0193877518 3 0 -0.0193877518 2 28 0.0124322993 3 27 -0.0124322993 4 9 -0.0114712623 2 17 0.0111942368 3 16 0.0111942368 4 2 0.0106558325 Largest TIjAb Amplitudes: 4 4 4 4 -0.0452726718 4 4 5 5 -0.0452726718 2 2 4 4 -0.0446374627 3 3 5 5 -0.0446374627 2 3 4 5 0.0299563852 3 2 5 4 0.0299563852 2 2 1 4 -0.0297530512 2 2 4 1 -0.0297530512 3 3 0 5 -0.0297530512 3 3 5 0 -0.0297530512 SCF energy (wfn) = -112.752214317665050 Reference energy (file100) = -112.752214317664937 Opposite-spin MP2 correlation energy = -0.222670435143822 Same-spin MP2 correlation energy = -0.080067150154695 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302737585298517 * MP2 total energy = -113.054951902963452 Opposite-spin CCSD correlation energy = -0.241434526149333 Same-spin CCSD correlation energy = -0.067568244117553 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309002770266885 * CCSD total energy = -113.061217087931823 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752214317665050 Reference energy (file100) = -112.752214317664937 CCSD energy (file100) = -0.309002770266885 Total CCSD energy (file100) = -113.061217087931823 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 237276 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012835708273764 * CCSD(T) total energy = -113.074052796205592 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:04.98 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Computations // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [1.3021738883606564, -3.235111056147856, 0.0, 3.0422188429368274e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:12 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.93753 B = 0.11456 C = 0.11132 [cm^-1] Rotational constants: A = 118044.14014 B = 3434.51253 C = 3337.41007 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5368594442E-03. Reciprocal condition number of the overlap matrix is 6.1068004311E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577773 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72302413664619 -9.07333e-01 8.04507e-03 DIIS/ADIIS @RHF iter 2: -112.73167411709605 -8.64998e-03 6.80417e-03 DIIS/ADIIS @RHF iter 3: -112.75206830738820 -2.03942e-02 4.94784e-04 DIIS/ADIIS @RHF iter 4: -112.75221195951084 -1.43652e-04 4.97072e-05 DIIS @RHF iter 5: -112.75221425342110 -2.29391e-06 1.02773e-05 DIIS @RHF iter 6: -112.75221438919654 -1.35775e-07 2.17670e-06 DIIS @RHF iter 7: -112.75221439421412 -5.01758e-09 3.50954e-07 DIIS @RHF iter 8: -112.75221439433835 -1.24231e-10 7.27092e-08 DIIS @RHF iter 9: -112.75221439434355 -5.20117e-12 1.37569e-08 DIIS @RHF iter 10: -112.75221439434361 -5.68434e-14 1.89734e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679058 2Ap -11.381709 3Ap -1.516773 4Ap -0.806685 5Ap -0.632915 1App -0.632915 6Ap -0.556827 Virtual: 7Ap 0.077342 2App 0.077342 8Ap 0.081720 9Ap 0.105051 10Ap 0.165721 3App 0.165721 11Ap 0.225044 12Ap 0.247787 4App 0.247787 13Ap 0.335116 14Ap 0.433321 5App 0.433321 15Ap 0.519351 16Ap 0.599244 6App 0.599244 17Ap 0.696906 7App 0.748486 18Ap 0.748486 19Ap 0.922854 20Ap 1.050681 21Ap 1.053552 8App 1.053552 22Ap 1.203560 9App 1.203560 23Ap 1.428839 10App 1.649620 24Ap 1.649620 11App 1.659751 25Ap 1.659751 26Ap 1.959992 12App 1.959992 27Ap 2.115859 28Ap 2.204122 29Ap 2.965421 30Ap 3.551069 13App 3.551069 31Ap 3.670448 14App 3.670448 32Ap 4.011698 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75221439434361 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3737111165206102 Two-Electron Energy = 62.4799739310270184 Total Energy = -112.7522143943436106 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 : -7.7296237 7.8130433 0.0834197 Dipole Y : 59.2682622 -59.1572296 0.1110326 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1388779 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:13 2025 Module time: user time = 7.15 seconds = 0.12 minutes system time = 0.36 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 288.26 seconds = 4.80 minutes system time = 23.08 seconds = 0.38 minutes total time = 37 seconds = 0.62 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:13 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.53671292154655 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75221439434361 One-electron energy = -56.42181916769095 Two-electron energy = 24.06479490374390 Reference energy = -112.75221439434362 *** tstop() called on nod13 at Thu Nov 6 15:18:14 2025 Module time: user time = 1.54 seconds = 0.03 minutes system time = 0.24 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 292.71 seconds = 4.88 minutes system time = 23.56 seconds = 0.39 minutes total time = 38 seconds = 0.63 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752214394343611 Reference energy (file100) = -112.752214394343625 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027375032512949 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302737503251295 0.000e+00 0.000000 0.000000 0.000000 0.145507 1 -0.294305235619801 7.280e-02 0.017517 0.037222 0.037222 0.146781 2 -0.305701183681655 2.882e-02 0.015972 0.033237 0.033237 0.155722 3 -0.309141941836181 1.196e-02 0.019464 0.040554 0.040554 0.163375 4 -0.308895068025205 2.258e-03 0.019827 0.041187 0.041187 0.163588 5 -0.309001225563078 8.703e-04 0.020032 0.041604 0.041604 0.163509 6 -0.309002454429172 1.811e-04 0.020068 0.041678 0.041678 0.163406 7 -0.309002754873414 4.162e-05 0.020073 0.041690 0.041690 0.163385 8 -0.309003077058005 1.374e-05 0.020076 0.041696 0.041696 0.163381 9 -0.309002828387686 3.888e-06 0.020077 0.041697 0.041697 0.163380 10 -0.309002692620912 1.003e-06 0.020077 0.041697 0.041697 0.163380 11 -0.309002718380957 3.111e-07 0.020077 0.041697 0.041697 0.163380 12 -0.309002702027127 1.090e-07 0.020077 0.041697 0.041697 0.163380 13 -0.309002706264184 3.218e-08 0.020077 0.041697 0.041697 0.163380 Iterations converged. Largest TIA Amplitudes: 2 3 0.0318736009 4 27 0.0318736009 2 0 0.0193942996 4 26 0.0193942996 2 18 0.0124345598 4 35 0.0124345598 3 6 -0.0114712565 2 11 0.0111950962 4 31 0.0111950962 3 1 0.0106558297 Largest TIjAb Amplitudes: 3 3 3 3 -0.0452727028 3 3 27 27 -0.0452727028 2 2 3 3 -0.0447340512 4 4 27 27 -0.0447340512 2 4 3 27 -0.0300529756 4 2 27 3 -0.0300529756 2 2 0 3 -0.0297948488 2 2 3 0 -0.0297948488 4 4 26 27 -0.0297948488 4 4 27 26 -0.0297948488 SCF energy (wfn) = -112.752214394343611 Reference energy (file100) = -112.752214394343625 Opposite-spin MP2 correlation energy = -0.222670378167776 Same-spin MP2 correlation energy = -0.080067125083519 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302737503251295 * MP2 total energy = -113.054951897594918 Opposite-spin CCSD correlation energy = -0.241434473518718 Same-spin CCSD correlation energy = -0.067568232745466 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309002706264184 * CCSD total energy = -113.061217100607806 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752214394343611 Reference energy (file100) = -112.752214394343625 CCSD energy (file100) = -0.309002706264184 Total CCSD energy (file100) = -113.061217100607806 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012835695438653 * CCSD(T) total energy = -113.074052796046459 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:03.97 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [1.3010828732371804, -3.235111056147856, 0.0, 0.0008185214984328639, -4.968320408906546, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:16 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.301082873237 -3.235111056148 0.000000000000 12.000000000000 O 0.000818521498 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.94740 B = 0.11456 C = 0.11133 [cm^-1] Rotational constants: A = 118340.06386 B = 3434.48535 C = 3337.62036 [MHz] Nuclear repulsion = 22.153238349673124 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5352426804E-03. Reciprocal condition number of the overlap matrix is 6.1025066827E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81695767960652 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72319863448034 -9.06241e-01 8.03726e-03 DIIS/ADIIS @RHF iter 2: -112.73187269814802 -8.67406e-03 6.78956e-03 DIIS/ADIIS @RHF iter 3: -112.75217227601813 -2.02996e-02 4.94577e-04 DIIS/ADIIS @RHF iter 4: -112.75231573940626 -1.43463e-04 4.95611e-05 DIIS @RHF iter 5: -112.75231801800946 -2.27860e-06 1.02381e-05 DIIS @RHF iter 6: -112.75231815242373 -1.34414e-07 2.15450e-06 DIIS @RHF iter 7: -112.75231815735702 -4.93330e-09 3.43223e-07 DIIS @RHF iter 8: -112.75231815747674 -1.19712e-10 6.99563e-08 DIIS @RHF iter 9: -112.75231815748162 -4.88853e-12 1.34624e-08 DIIS @RHF iter 10: -112.75231815748178 -1.56319e-13 1.90828e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679041 2Ap -11.381456 3Ap -1.517192 4Ap -0.806736 1App -0.633171 5Ap -0.633171 6Ap -0.556761 Virtual: 2App 0.077400 7Ap 0.077400 8Ap 0.081707 9Ap 0.105072 10Ap 0.165886 3App 0.165886 11Ap 0.225050 4App 0.247790 12Ap 0.247790 13Ap 0.335112 14Ap 0.433341 5App 0.433341 15Ap 0.519468 6App 0.599367 16Ap 0.599367 17Ap 0.696926 7App 0.748409 18Ap 0.748409 19Ap 0.923516 20Ap 1.050897 21Ap 1.053579 8App 1.053579 9App 1.203676 22Ap 1.203676 23Ap 1.428754 10App 1.649730 24Ap 1.649730 11App 1.660166 25Ap 1.660166 12App 1.960223 26Ap 1.960223 27Ap 2.116757 28Ap 2.204999 29Ap 2.966211 30Ap 3.551031 13App 3.551031 14App 3.670451 31Ap 3.670451 32Ap 4.012563 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75231815748178 => Energetics <= Nuclear Repulsion Energy = 22.1532383496731242 One-Electron Energy = -197.3960573886274403 Two-Electron Energy = 62.4905008814725278 Total Energy = -112.7523181574817812 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 : -7.7304157 7.8130454 0.0826298 Dipole Y : 59.2673723 -59.1572296 0.1101427 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1376920 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:17 2025 Module time: user time = 6.17 seconds = 0.10 minutes system time = 0.39 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 318.83 seconds = 5.31 minutes system time = 25.93 seconds = 0.43 minutes total time = 41 seconds = 0.68 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:17 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.54257269656004 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.15323834967312 SCF energy = -112.75231815748178 One-electron energy = -56.43190554150294 Two-electron energy = 24.06892173090790 Reference energy = -112.75231815748197 *** tstop() called on nod13 at Thu Nov 6 15:18:17 2025 Module time: user time = 1.06 seconds = 0.02 minutes system time = 0.18 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 322.10 seconds = 5.37 minutes system time = 26.25 seconds = 0.44 minutes total time = 41 seconds = 0.68 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752318157481781 Reference energy (file100) = -112.752318157481966 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3026256747635824 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302625674763582 0.000e+00 0.000000 0.000000 0.000000 0.145435 1 -0.294245517141064 7.269e-02 0.017483 0.037145 0.037145 0.146756 2 -0.305621620679466 2.876e-02 0.015948 0.033181 0.033181 0.155697 3 -0.309054342592400 1.194e-02 0.019431 0.040479 0.040479 0.163338 4 -0.308808158583019 2.252e-03 0.019793 0.041109 0.041109 0.163550 5 -0.308913956518611 8.674e-04 0.019997 0.041524 0.041524 0.163472 6 -0.308915207078670 1.806e-04 0.020032 0.041597 0.041597 0.163369 7 -0.308915504071413 4.152e-05 0.020038 0.041609 0.041609 0.163349 8 -0.308915825721453 1.371e-05 0.020040 0.041615 0.041615 0.163345 9 -0.308915578381594 3.876e-06 0.020041 0.041616 0.041616 0.163344 10 -0.308915443144642 9.998e-07 0.020041 0.041617 0.041617 0.163344 11 -0.308915468795823 3.102e-07 0.020041 0.041617 0.041617 0.163344 12 -0.308915452517600 1.086e-07 0.020041 0.041617 0.041617 0.163344 13 -0.308915456751411 3.207e-08 0.020041 0.041617 0.041617 0.163344 Iterations converged. Largest TIA Amplitudes: 2 3 0.0318214430 4 27 0.0318214430 2 0 0.0193144387 4 26 0.0193144387 2 18 0.0124249277 4 35 0.0124249277 3 6 -0.0114634347 2 11 0.0111808498 4 31 0.0111808498 3 1 0.0106521301 Largest TIjAb Amplitudes: 3 3 3 3 -0.0453147542 3 3 27 27 -0.0453147542 2 2 3 3 -0.0447329845 4 4 27 27 -0.0447329845 2 4 3 27 -0.0300545299 4 2 27 3 -0.0300545299 2 2 0 3 -0.0297221604 2 2 3 0 -0.0297221604 4 4 26 27 -0.0297221604 4 4 27 26 -0.0297221604 SCF energy (wfn) = -112.752318157481781 Reference energy (file100) = -112.752318157481966 Opposite-spin MP2 correlation energy = -0.222592718006273 Same-spin MP2 correlation energy = -0.080032956757309 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302625674763582 * MP2 total energy = -113.054943832245542 Opposite-spin CCSD correlation energy = -0.241362726345214 Same-spin CCSD correlation energy = -0.067552730406197 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308915456751411 * CCSD total energy = -113.061233614233373 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752318157481781 Reference energy (file100) = -112.752318157481966 CCSD energy (file100) = -0.308915456751411 Total CCSD energy (file100) = -113.061233614233373 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012818210750235 * CCSD(T) total energy = -113.074051824983613 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:02.84 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [1.3032649034841324, -3.235111056147856, 0.0, -0.0008185214984322554, -4.968320408906546, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:19 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.303264903484 -3.235111056148 0.000000000000 12.000000000000 O -0.000818521498 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.92769 B = 0.11456 C = 0.11132 [cm^-1] Rotational constants: A = 117749.32311 B = 3434.53971 C = 3337.19950 [MHz] Nuclear repulsion = 22.129808648327753 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5384800465E-03. Reciprocal condition number of the overlap matrix is 6.1111045804E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81442440631058 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72284764093010 -9.08423e-01 8.05290e-03 DIIS/ADIIS @RHF iter 2: -112.73147331042220 -8.62567e-03 6.81883e-03 DIIS/ADIIS @RHF iter 3: -112.75196270655066 -2.04894e-02 4.94994e-04 DIIS/ADIIS @RHF iter 4: -112.75210654871225 -1.43842e-04 4.98551e-05 DIIS @RHF iter 5: -112.75210885815842 -2.30945e-06 1.03166e-05 DIIS @RHF iter 6: -112.75210899531251 -1.37154e-07 2.19927e-06 DIIS @RHF iter 7: -112.75210900041675 -5.10424e-09 3.58885e-07 DIIS @RHF iter 8: -112.75210900054525 -1.28495e-10 7.54742e-08 DIIS @RHF iter 9: -112.75210900055089 -5.64171e-12 1.40210e-08 DIIS @RHF iter 10: -112.75210900055109 -1.98952e-13 1.88583e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679075 2Ap -11.381962 3Ap -1.516354 4Ap -0.806634 5Ap -0.632659 1App -0.632659 6Ap -0.556892 Virtual: 2App 0.077284 7Ap 0.077284 8Ap 0.081733 9Ap 0.105030 3App 0.165557 10Ap 0.165557 11Ap 0.225038 4App 0.247785 12Ap 0.247785 13Ap 0.335121 14Ap 0.433302 5App 0.433302 15Ap 0.519234 16Ap 0.599120 6App 0.599120 17Ap 0.696885 7App 0.748563 18Ap 0.748563 19Ap 0.922190 20Ap 1.050467 8App 1.053525 21Ap 1.053525 22Ap 1.203444 9App 1.203444 23Ap 1.428924 10App 1.649510 24Ap 1.649510 25Ap 1.659335 11App 1.659335 26Ap 1.959762 12App 1.959762 27Ap 2.114955 28Ap 2.203252 29Ap 2.964634 30Ap 3.551107 13App 3.551107 31Ap 3.670445 14App 3.670445 32Ap 4.010834 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75210900055109 => Energetics <= Nuclear Repulsion Energy = 22.1298086483277530 One-Electron Energy = -197.3513648516496346 Two-Electron Energy = 62.4694472027707945 Total Energy = -112.7521090005510871 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 : -7.7288295 7.8130412 0.0842117 Dipole Y : 59.2691523 -59.1572296 0.1119227 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1400653 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:20 2025 Module time: user time = 5.61 seconds = 0.09 minutes system time = 0.24 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 342.05 seconds = 5.70 minutes system time = 27.91 seconds = 0.47 minutes total time = 44 seconds = 0.73 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:20 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.53085386195808 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.12980864832775 SCF energy = -112.75210900055109 One-electron energy = -56.41173149263570 Two-electron energy = 24.06066770571484 Reference energy = -112.75210900055119 *** tstop() called on nod13 at Thu Nov 6 15:18:20 2025 Module time: user time = 1.08 seconds = 0.02 minutes system time = 0.13 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 345.36 seconds = 5.76 minutes system time = 28.17 seconds = 0.47 minutes total time = 44 seconds = 0.73 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752109000551087 Reference energy (file100) = -112.752109000551187 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028494718721807 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302849471872181 0.000e+00 0.000000 0.000000 0.000000 0.145579 1 -0.294364946424380 7.292e-02 0.017551 0.037299 0.037299 0.146805 2 -0.305780810025007 2.889e-02 0.015997 0.033294 0.033294 0.155748 3 -0.309229618819695 1.198e-02 0.019497 0.040629 0.040629 0.163411 4 -0.308982054030402 2.264e-03 0.019862 0.041266 0.041266 0.163626 5 -0.309088572667336 8.731e-04 0.020068 0.041685 0.041685 0.163546 6 -0.309089779514393 1.816e-04 0.020103 0.041759 0.041759 0.163443 7 -0.309090083421743 4.173e-05 0.020109 0.041771 0.041771 0.163422 8 -0.309090406136853 1.377e-05 0.020111 0.041777 0.041777 0.163418 9 -0.309090156125245 3.901e-06 0.020112 0.041778 0.041778 0.163417 10 -0.309090019825364 1.006e-06 0.020112 0.041778 0.041778 0.163417 11 -0.309090045694605 3.121e-07 0.020112 0.041778 0.041778 0.163417 12 -0.309090029264936 1.095e-07 0.020112 0.041778 0.041778 0.163417 13 -0.309090033505120 3.229e-08 0.020112 0.041778 0.041778 0.163417 Iterations converged. Largest TIA Amplitudes: 2 3 0.0319256846 4 27 0.0319256846 2 0 0.0194745291 4 26 0.0194745291 2 18 0.0124441823 4 35 0.0124441823 3 6 -0.0114791018 2 11 0.0112093632 4 31 0.0112093632 3 1 0.0106595216 Largest TIjAb Amplitudes: 3 3 3 3 -0.0452300790 3 3 27 27 -0.0452300790 2 2 3 3 -0.0447344925 4 4 27 27 -0.0447344925 2 4 3 27 -0.0300510100 4 2 27 3 -0.0300510100 2 2 0 3 -0.0298674825 2 2 3 0 -0.0298674825 4 4 26 27 -0.0298674825 4 4 27 26 -0.0298674825 SCF energy (wfn) = -112.752109000551087 Reference energy (file100) = -112.752109000551187 Opposite-spin MP2 correlation energy = -0.222748129381883 Same-spin MP2 correlation energy = -0.080101342490298 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302849471872181 * MP2 total energy = -113.054958472423365 Opposite-spin CCSD correlation energy = -0.241506283884388 Same-spin CCSD correlation energy = -0.067583749620732 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309090033505120 * CCSD total energy = -113.061199034056301 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752109000551087 Reference energy (file100) = -112.752109000551187 CCSD energy (file100) = -0.309090033505120 Total CCSD energy (file100) = -113.061199034056301 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012853220572976 * CCSD(T) total energy = -113.074052254629279 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:02.28 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [1.3021738883606564, -3.236202071271332, 0.0, 3.0422188429368274e-16, -4.967501887408114, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:21 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.302173888361 -3.236202071271 0.000000000000 12.000000000000 O 0.000000000000 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.93852 B = 0.11457 C = 0.11133 [cm^-1] Rotational constants: A = 118073.71259 B = 3434.78399 C = 3337.69003 [MHz] Nuclear repulsion = 22.157123290526940 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5347074410E-03. Reciprocal condition number of the overlap matrix is 6.1010852571E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81737747324186 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72325605300929 -9.05879e-01 8.03468e-03 DIIS/ADIIS @RHF iter 2: -112.73193805237669 -8.68200e-03 6.78473e-03 DIIS/ADIIS @RHF iter 3: -112.75220638909992 -2.02683e-02 4.94508e-04 DIIS/ADIIS @RHF iter 4: -112.75234979019609 -1.43401e-04 4.95130e-05 DIIS @RHF iter 5: -112.75235206377403 -2.27358e-06 1.02252e-05 DIIS @RHF iter 6: -112.75235219774092 -1.33967e-07 2.14722e-06 DIIS @RHF iter 7: -112.75235220264646 -4.90554e-09 3.40705e-07 DIIS @RHF iter 8: -112.75235220276494 -1.18476e-10 6.90468e-08 DIIS @RHF iter 9: -112.75235220276960 -4.66116e-12 1.33578e-08 DIIS @RHF iter 10: -112.75235220276988 -2.84217e-13 1.91172e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679035 2Ap -11.381372 3Ap -1.517331 4Ap -0.806753 5Ap -0.633256 1App -0.633256 6Ap -0.556739 Virtual: 7Ap 0.077419 2App 0.077419 8Ap 0.081703 9Ap 0.105079 3App 0.165940 10Ap 0.165940 11Ap 0.225052 12Ap 0.247790 4App 0.247790 13Ap 0.335110 14Ap 0.433347 5App 0.433347 15Ap 0.519507 16Ap 0.599408 6App 0.599408 17Ap 0.696933 18Ap 0.748384 7App 0.748384 19Ap 0.923735 20Ap 1.050970 21Ap 1.053588 8App 1.053588 22Ap 1.203714 9App 1.203714 23Ap 1.428726 24Ap 1.649767 10App 1.649767 25Ap 1.660304 11App 1.660304 26Ap 1.960299 12App 1.960299 27Ap 2.117053 28Ap 2.205292 29Ap 2.966474 13App 3.551019 30Ap 3.551019 31Ap 3.670453 14App 3.670453 32Ap 4.012850 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75235220276988 => Energetics <= Nuclear Repulsion Energy = 22.1571232905269397 One-Electron Energy = -197.4034669347511226 Two-Electron Energy = 62.4939914414542841 Total Energy = -112.7523522027698846 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 : -7.7305139 7.8130433 0.0825295 Dipole Y : 59.2669542 -59.1572275 0.1097267 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1372992 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:22 2025 Module time: user time = 6.74 seconds = 0.11 minutes system time = 0.32 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 362.23 seconds = 6.04 minutes system time = 29.27 seconds = 0.49 minutes total time = 46 seconds = 0.77 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:22 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.54451583041275 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.15712329052694 SCF energy = -112.75235220276988 One-electron energy = -56.43524967929061 Two-electron energy = 24.07029001640656 Reference energy = -112.75235220276986 *** tstop() called on nod13 at Thu Nov 6 15:18:23 2025 Module time: user time = 0.95 seconds = 0.02 minutes system time = 0.19 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 365.96 seconds = 6.10 minutes system time = 29.62 seconds = 0.49 minutes total time = 47 seconds = 0.78 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752352202769885 Reference energy (file100) = -112.752352202769856 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3025886257334903 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302588625733490 0.000e+00 0.000000 0.000000 0.000000 0.145411 1 -0.294225714120818 7.265e-02 0.017472 0.037120 0.037120 0.146747 2 -0.305595253267097 2.873e-02 0.015940 0.033162 0.033162 0.155688 3 -0.309025313710540 1.193e-02 0.019420 0.040454 0.040454 0.163325 4 -0.308779358163563 2.250e-03 0.019781 0.041083 0.041083 0.163538 5 -0.308885037191823 8.665e-04 0.019985 0.041498 0.041498 0.163460 6 -0.308886294873873 1.804e-04 0.020020 0.041571 0.041571 0.163357 7 -0.308886590724738 4.149e-05 0.020026 0.041582 0.041582 0.163337 8 -0.308886912196648 1.370e-05 0.020029 0.041588 0.041588 0.163333 9 -0.308886665295564 3.871e-06 0.020029 0.041590 0.041590 0.163332 10 -0.308886530233569 9.988e-07 0.020029 0.041590 0.041590 0.163332 11 -0.308886555848726 3.099e-07 0.020029 0.041590 0.041590 0.163332 12 -0.308886539595522 1.084e-07 0.020029 0.041590 0.041590 0.163332 13 -0.308886543828230 3.203e-08 0.020029 0.041590 0.041590 0.163332 Iterations converged. Largest TIA Amplitudes: 2 3 0.0318041324 4 27 0.0318041324 2 0 0.0192880396 4 26 0.0192880396 2 18 0.0124217319 4 35 0.0124217319 3 6 -0.0114608463 2 11 0.0111761306 4 31 0.0111761306 3 1 0.0106509017 Largest TIjAb Amplitudes: 3 3 3 3 -0.0453285710 3 3 27 27 -0.0453285710 2 2 3 3 -0.0447324927 4 4 27 27 -0.0447324927 2 4 3 27 -0.0300549545 4 2 27 3 -0.0300549545 2 2 0 3 -0.0296980467 2 2 3 0 -0.0296980467 4 4 26 27 -0.0296980467 4 4 27 26 -0.0296980467 SCF energy (wfn) = -112.752352202769885 Reference energy (file100) = -112.752352202769856 Opposite-spin MP2 correlation energy = -0.222566987638837 Same-spin MP2 correlation energy = -0.080021638094653 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302588625733490 * MP2 total energy = -113.054940828503348 Opposite-spin CCSD correlation energy = -0.241338950458723 Same-spin CCSD correlation energy = -0.067547593369507 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308886543828230 * CCSD total energy = -113.061238746598093 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752352202769885 Reference energy (file100) = -112.752352202769856 CCSD energy (file100) = -0.308886543828230 Total CCSD energy (file100) = -113.061238746598093 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012812422111080 * CCSD(T) total energy = -113.074051168709161 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:03.74 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [1.3021738883606564, -3.23402004102438, 0.0, 3.0422188429368274e-16, -4.969138930404979, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:25 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.302173888361 -3.234020041024 0.000000000000 12.000000000000 O 0.000000000000 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.93654 B = 0.11455 C = 0.11131 [cm^-1] Rotational constants: A = 118014.59228 B = 3434.24079 C = 3337.12985 [MHz] Nuclear repulsion = 22.125938054979343 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5390164162E-03. Reciprocal condition number of the overlap matrix is 6.1125291672E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81400565570291 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72278887941521 -9.08783e-01 8.05550e-03 DIIS/ADIIS @RHF iter 2: -112.73140646486358 -8.61759e-03 6.82369e-03 DIIS/ADIIS @RHF iter 3: -112.75192745262638 -2.05210e-02 4.95063e-04 DIIS/ADIIS @RHF iter 4: -112.75207135787198 -1.43905e-04 4.99044e-05 DIIS @RHF iter 5: -112.75207367250280 -2.31463e-06 1.03297e-05 DIIS @RHF iter 6: -112.75207381011614 -1.37613e-07 2.20680e-06 DIIS @RHF iter 7: -112.75207381524928 -5.13313e-09 3.61548e-07 DIIS @RHF iter 8: -112.75207381537956 -1.30285e-10 7.63900e-08 DIIS @RHF iter 9: -112.75207381538519 -5.62750e-12 1.41018e-08 DIIS @RHF iter 10: -112.75207381538550 -3.12639e-13 1.88195e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679080 2Ap -11.382046 3Ap -1.516215 4Ap -0.806617 1App -0.632575 5Ap -0.632575 6Ap -0.556914 Virtual: 7Ap 0.077265 2App 0.077265 8Ap 0.081737 9Ap 0.105023 3App 0.165503 10Ap 0.165503 11Ap 0.225036 12Ap 0.247784 4App 0.247784 13Ap 0.335122 5App 0.433296 14Ap 0.433296 15Ap 0.519195 16Ap 0.599079 6App 0.599079 17Ap 0.696879 18Ap 0.748588 7App 0.748588 19Ap 0.921969 20Ap 1.050396 8App 1.053516 21Ap 1.053516 22Ap 1.203405 9App 1.203405 23Ap 1.428952 24Ap 1.649473 10App 1.649473 25Ap 1.659198 11App 1.659198 26Ap 1.959686 12App 1.959686 27Ap 2.114655 28Ap 2.202967 29Ap 2.964374 13App 3.551120 30Ap 3.551120 31Ap 3.670444 14App 3.670444 32Ap 4.010548 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75207381538550 => Energetics <= Nuclear Repulsion Energy = 22.1259380549793434 One-Electron Energy = -197.3439805955341910 Two-Electron Energy = 62.4659687251693470 Total Energy = -112.7520738153855007 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 : -7.7287339 7.8130433 0.0843094 Dipole Y : 59.2695722 -59.1572317 0.1123405 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1404581 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:26 2025 Module time: user time = 5.44 seconds = 0.09 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 392.32 seconds = 6.54 minutes system time = 32.14 seconds = 0.54 minutes total time = 50 seconds = 0.83 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:26 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.52891790995710 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.12593805497934 SCF energy = -112.75207381538550 One-electron energy = -56.40839776411080 Two-electron energy = 24.05930380370314 Reference energy = -112.75207381538542 *** tstop() called on nod13 at Thu Nov 6 15:18:26 2025 Module time: user time = 1.15 seconds = 0.02 minutes system time = 0.11 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 395.60 seconds = 6.59 minutes system time = 32.36 seconds = 0.54 minutes total time = 50 seconds = 0.83 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752073815385501 Reference energy (file100) = -112.752073815385415 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028865024168887 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302886502416889 0.000e+00 0.000000 0.000000 0.000000 0.145603 1 -0.294384675957198 7.296e-02 0.017562 0.037324 0.037324 0.146814 2 -0.305807136251028 2.891e-02 0.016005 0.033312 0.033312 0.155756 3 -0.309258608524046 1.199e-02 0.019508 0.040654 0.040654 0.163424 4 -0.309010815145570 2.266e-03 0.019873 0.041292 0.041292 0.163638 5 -0.309117453437013 8.740e-04 0.020079 0.041712 0.041712 0.163558 6 -0.309118652935986 1.818e-04 0.020115 0.041786 0.041786 0.163455 7 -0.309118957990258 4.176e-05 0.020120 0.041798 0.041798 0.163434 8 -0.309119280879786 1.378e-05 0.020123 0.041804 0.041804 0.163430 9 -0.309119030422558 3.905e-06 0.020124 0.041805 0.041805 0.163429 10 -0.309118893945788 1.007e-06 0.020124 0.041805 0.041805 0.163429 11 -0.309118919851184 3.124e-07 0.020124 0.041805 0.041805 0.163429 12 -0.309118903396404 1.096e-07 0.020124 0.041805 0.041805 0.163429 13 -0.309118907637595 3.233e-08 0.020124 0.041805 0.041805 0.163429 Iterations converged. Largest TIA Amplitudes: 2 3 0.0319428791 4 27 0.0319428791 2 0 0.0195011219 4 26 0.0195011219 2 18 0.0124473600 4 35 0.0124473600 3 6 -0.0114816994 2 11 0.0112140823 4 31 0.0112140823 3 1 0.0106607398 Largest TIjAb Amplitudes: 3 3 3 3 -0.0452158684 3 3 27 27 -0.0452158684 2 2 3 3 -0.0447345007 4 4 27 27 -0.0447345007 2 4 3 27 -0.0300502701 4 2 27 3 -0.0300502701 2 2 0 3 -0.0298914717 2 2 3 0 -0.0298914717 4 4 26 27 -0.0298914717 4 4 27 26 -0.0298914717 SCF energy (wfn) = -112.752073815385501 Reference energy (file100) = -112.752073815385415 Opposite-spin MP2 correlation energy = -0.222773842082306 Same-spin MP2 correlation energy = -0.080112660334582 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302886502416889 * MP2 total energy = -113.054960317802298 Opposite-spin CCSD correlation energy = -0.241530027313139 Same-spin CCSD correlation energy = -0.067588880324457 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309118907637595 * CCSD total energy = -113.061192723023012 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752073815385501 Reference energy (file100) = -112.752073815385415 CCSD energy (file100) = -0.309118907637595 Total CCSD energy (file100) = -113.061192723023012 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012859020613445 * CCSD(T) total energy = -113.074051743636460 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:02.63 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [1.3032649034841324, -3.23402004102438, 0.0, -0.0008185214984322554, -4.969138930404979, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:28 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.303264903484 -3.234020041024 0.000000000000 12.000000000000 O -0.000818521498 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.92671 B = 0.11455 C = 0.11131 [cm^-1] Rotational constants: A = 117719.89667 B = 3434.26798 C = 3336.91931 [MHz] Nuclear repulsion = 22.114248617371810 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5406389765E-03. Reciprocal condition number of the overlap matrix is 6.1168387913E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81274056852105 -1.11813e+02 0.00000e+00 @RHF iter 1: -112.72261007811326 -9.09870e-01 8.06337e-03 DIIS/ADIIS @RHF iter 2: -112.73120309329046 -8.59302e-03 6.83841e-03 DIIS/ADIIS @RHF iter 3: -112.75181989507540 -2.06168e-02 4.95275e-04 DIIS/ADIIS @RHF iter 4: -112.75196399171682 -1.44097e-04 5.00544e-05 DIIS @RHF iter 5: -112.75196632215970 -2.33044e-06 1.03693e-05 DIIS @RHF iter 6: -112.75196646117250 -1.39013e-07 2.22980e-06 DIIS @RHF iter 7: -112.75196646639495 -5.22245e-09 3.69717e-07 DIIS @RHF iter 8: -112.75196646652988 -1.34932e-10 7.91607e-08 DIIS @RHF iter 9: -112.75196646653603 -6.15330e-12 1.43270e-08 DIIS @RHF iter 10: -112.75196646653617 -1.42109e-13 1.87017e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679097 2Ap -11.382299 3Ap -1.515796 4Ap -0.806566 5Ap -0.632319 1App -0.632319 6Ap -0.556979 Virtual: 7Ap 0.077206 2App 0.077206 8Ap 0.081750 9Ap 0.105002 10Ap 0.165339 3App 0.165339 11Ap 0.225030 12Ap 0.247782 4App 0.247782 13Ap 0.335127 5App 0.433277 14Ap 0.433277 15Ap 0.519077 16Ap 0.598955 6App 0.598955 17Ap 0.696858 18Ap 0.748664 7App 0.748664 19Ap 0.921303 20Ap 1.050186 21Ap 1.053490 8App 1.053490 22Ap 1.203290 9App 1.203290 23Ap 1.429038 10App 1.649363 24Ap 1.649363 25Ap 1.658782 11App 1.658782 12App 1.959456 26Ap 1.959456 27Ap 2.113745 28Ap 2.202109 29Ap 2.963592 30Ap 3.551158 13App 3.551158 14App 3.670442 31Ap 3.670442 32Ap 4.009685 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75196646653617 => Energetics <= Nuclear Repulsion Energy = 22.1142486173718105 One-Electron Energy = -197.3216778921834020 Two-Electron Energy = 62.4554628082754348 Total Energy = -112.7519664665361745 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 : -7.7279395 7.8130412 0.0851017 Dipole Y : 59.2704619 -59.1572317 0.1132302 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1416453 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:28 2025 Module time: user time = 5.43 seconds = 0.09 minutes system time = 0.24 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 413.80 seconds = 6.90 minutes system time = 33.47 seconds = 0.56 minutes total time = 52 seconds = 0.87 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:28 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.52307121685608 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.11424861737181 SCF energy = -112.75196646653617 One-electron energy = -56.39832802436609 Two-electron energy = 24.05518415731419 Reference energy = -112.75196646653616 *** tstop() called on nod13 at Thu Nov 6 15:18:29 2025 Module time: user time = 1.50 seconds = 0.03 minutes system time = 0.25 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 417.73 seconds = 6.96 minutes system time = 33.88 seconds = 0.56 minutes total time = 53 seconds = 0.88 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.114248617371810 SCF energy (wfn) = -112.751966466536174 Reference energy (file100) = -112.751966466536160 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029984390996347 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302998439099635 0.000e+00 0.000000 0.000000 0.000000 0.145675 1 -0.294444259837769 7.307e-02 0.017597 0.037402 0.037402 0.146838 2 -0.305886691548066 2.898e-02 0.016030 0.033369 0.033369 0.155781 3 -0.309346217901289 1.201e-02 0.019541 0.040730 0.040730 0.163460 4 -0.309097733341112 2.271e-03 0.019908 0.041370 0.041370 0.163676 5 -0.309204734026231 8.769e-04 0.020115 0.041792 0.041792 0.163595 6 -0.309205911113210 1.823e-04 0.020151 0.041867 0.041867 0.163491 7 -0.309206219639211 4.187e-05 0.020156 0.041879 0.041879 0.163471 8 -0.309206543052837 1.382e-05 0.020159 0.041885 0.041885 0.163466 9 -0.309206291242433 3.918e-06 0.020159 0.041886 0.041886 0.163466 10 -0.309206154229195 1.010e-06 0.020160 0.041886 0.041886 0.163465 11 -0.309206180244011 3.134e-07 0.020160 0.041886 0.041886 0.163465 12 -0.309206163713236 1.101e-07 0.020160 0.041886 0.041886 0.163465 13 -0.309206167957387 3.244e-08 0.020160 0.041886 0.041886 0.163465 Iterations converged. Largest TIA Amplitudes: 2 3 0.0319947616 4 27 0.0319947616 2 0 0.0195816859 4 26 0.0195816859 2 18 0.0124569512 4 35 0.0124569512 3 6 -0.0114895608 2 11 0.0112283489 4 31 0.0112283489 3 1 0.0106644140 Largest TIjAb Amplitudes: 3 3 3 3 -0.0451725698 3 3 27 27 -0.0451725698 2 2 3 3 -0.0447341106 4 4 27 27 -0.0447341106 2 4 3 27 -0.0300477626 4 2 27 3 -0.0300477626 2 2 0 3 -0.0299638885 2 2 3 0 -0.0299638885 4 4 26 27 -0.0299638885 4 4 27 26 -0.0299638885 SCF energy (wfn) = -112.751966466536174 Reference energy (file100) = -112.751966466536160 Opposite-spin MP2 correlation energy = -0.222851562799440 Same-spin MP2 correlation energy = -0.080146876300195 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302998439099635 * MP2 total energy = -113.054964905635799 Opposite-spin CCSD correlation energy = -0.241601781689515 Same-spin CCSD correlation energy = -0.067604386267873 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309206167957387 * CCSD total energy = -113.061172634493545 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.114248617371810 SCF energy (wfn) = -112.751966466536174 Reference energy (file100) = -112.751966466536160 CCSD energy (file100) = -0.309206167957387 Total CCSD energy (file100) = -113.061172634493545 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012876565443287 * CCSD(T) total energy = -113.074049199936837 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:03.94 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [1.3010828732371804, -3.236202071271332, 0.0, 0.0008185214984328639, -4.967501887408114, 0.0], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:32 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.301082873237 -3.236202071271 0.000000000000 12.000000000000 O 0.000818521498 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 3.94839 B = 0.11457 C = 0.11134 [cm^-1] Rotational constants: A = 118369.75847 B = 3434.75682 C = 3337.90036 [MHz] Nuclear repulsion = 22.168863643324638 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5330926186E-03. Reciprocal condition number of the overlap matrix is 6.0967969402E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 32 32 A" 14 14 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81864565324392 -1.11819e+02 0.00000e+00 @RHF iter 1: -112.72342822303568 -9.04783e-01 8.02691e-03 DIIS/ADIIS @RHF iter 2: -112.73213405312626 -8.70583e-03 6.77016e-03 DIIS/ADIIS @RHF iter 3: -112.75230837845487 -2.01743e-02 4.94302e-04 DIIS/ADIIS @RHF iter 4: -112.75245159219170 -1.43214e-04 4.93691e-05 DIIS @RHF iter 5: -112.75245385073549 -2.25854e-06 1.01863e-05 DIIS @RHF iter 6: -112.75245398336141 -1.32626e-07 2.12544e-06 DIIS @RHF iter 7: -112.75245398818495 -4.82355e-09 3.33234e-07 DIIS @RHF iter 8: -112.75245398829951 -1.14554e-10 6.63104e-08 DIIS @RHF iter 9: -112.75245398830378 -4.27747e-12 1.30203e-08 DIIS @RHF iter 10: -112.75245398830413 -3.41061e-13 1.92128e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679018 2Ap -11.381118 3Ap -1.517751 4Ap -0.806805 1App -0.633512 5Ap -0.633512 6Ap -0.556673 Virtual: 2App 0.077477 7Ap 0.077477 8Ap 0.081690 9Ap 0.105100 10Ap 0.166105 3App 0.166105 11Ap 0.225058 4App 0.247793 12Ap 0.247793 13Ap 0.335106 14Ap 0.433366 5App 0.433366 15Ap 0.519623 16Ap 0.599532 6App 0.599532 17Ap 0.696953 7App 0.748307 18Ap 0.748307 19Ap 0.924395 20Ap 1.051190 21Ap 1.053615 8App 1.053615 9App 1.203831 22Ap 1.203831 23Ap 1.428642 10App 1.649878 24Ap 1.649878 11App 1.660720 25Ap 1.660720 26Ap 1.960530 12App 1.960530 27Ap 2.117943 28Ap 2.206181 29Ap 2.967269 13App 3.550981 30Ap 3.550981 14App 3.670456 31Ap 3.670456 32Ap 4.013717 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75245398830413 => Energetics <= Nuclear Repulsion Energy = 22.1688636433246380 One-Electron Energy = -197.4258568968422196 Two-Electron Energy = 62.5045392652134595 Total Energy = -112.7524539883041257 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 : -7.7313056 7.8130454 0.0817398 Dipole Y : 59.2660640 -59.1572275 0.1088364 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1361131 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:32 2025 Module time: user time = 5.20 seconds = 0.09 minutes system time = 0.23 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 446.54 seconds = 7.44 minutes system time = 36.26 seconds = 0.60 minutes total time = 56 seconds = 0.93 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 271133 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:32 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 32 2 4 0 26 0 App 14 0 1 0 13 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 = -102.55038801662462 Size of irrep 0 of integrals: 0.714 (MW) / 5.712 (MB) Size of irrep 1 of integrals: 0.457 (MW) / 3.656 (MB) Total: 1.171 (MW) / 9.368 (MB) Size of irrep 0 of integrals: 0.099 (MW) / 0.791 (MB) Size of irrep 1 of integrals: 0.053 (MW) / 0.422 (MB) Total: 0.152 (MW) / 1.213 (MB) Size of irrep 0 of tijab amplitudes: 0.014 (MW) / 0.115 (MB) Size of irrep 1 of tijab amplitudes: 0.005 (MW) / 0.043 (MB) Total: 0.020 (MW) / 0.158 (MB) Nuclear Rep. energy = 22.16886364332464 SCF energy = -112.75245398830413 One-electron energy = -56.44535403012990 Two-electron energy = 24.07442441512561 Reference energy = -112.75245398830427 *** tstop() called on nod13 at Thu Nov 6 15:18:33 2025 Module time: user time = 1.26 seconds = 0.02 minutes system time = 0.14 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 449.83 seconds = 7.50 minutes system time = 36.53 seconds = 0.61 minutes total time = 57 seconds = 0.95 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.168863643324638 SCF energy (wfn) = -112.752453988304126 Reference energy (file100) = -112.752453988304268 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3024767654080369 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302476765408037 0.000e+00 0.000000 0.000000 0.000000 0.145340 1 -0.294165869031447 7.254e-02 0.017438 0.037043 0.037043 0.146723 2 -0.305515619216474 2.867e-02 0.015915 0.033106 0.033106 0.155663 3 -0.308937646908882 1.190e-02 0.019387 0.040378 0.040378 0.163289 4 -0.308692380929592 2.245e-03 0.019747 0.041005 0.041005 0.163500 5 -0.308797701638768 8.637e-04 0.019950 0.041417 0.041417 0.163422 6 -0.308798980627698 1.799e-04 0.019985 0.041490 0.041490 0.163321 7 -0.308799273035844 4.138e-05 0.019990 0.041502 0.041502 0.163300 8 -0.308799593966817 1.366e-05 0.019993 0.041508 0.041508 0.163296 9 -0.308799348384467 3.859e-06 0.019994 0.041509 0.041509 0.163295 10 -0.308799213848983 9.957e-07 0.019994 0.041509 0.041509 0.163295 11 -0.308799239355507 3.089e-07 0.019994 0.041509 0.041509 0.163295 12 -0.308799223177749 1.080e-07 0.019994 0.041509 0.041509 0.163295 13 -0.308799227407047 3.192e-08 0.019994 0.041509 0.041509 0.163295 Iterations converged. Largest TIA Amplitudes: 2 3 0.0317517747 4 27 0.0317517747 2 0 0.0192085125 4 26 0.0192085125 2 18 0.0124120683 4 35 0.0124120683 3 6 -0.0114530402 2 11 0.0111618839 4 31 0.0111618839 3 1 0.0106471845 Largest TIjAb Amplitudes: 3 3 3 3 -0.0453699387 3 3 27 27 -0.0453699387 2 2 3 3 -0.0447305893 4 4 27 27 -0.0447305893 2 4 3 27 -0.0300559630 4 2 27 3 -0.0300559630 2 2 0 3 -0.0296251461 2 2 3 0 -0.0296251461 4 4 26 27 -0.0296251461 4 4 27 26 -0.0296251461 SCF energy (wfn) = -112.752453988304126 Reference energy (file100) = -112.752453988304268 Opposite-spin MP2 correlation energy = -0.222489297022071 Same-spin MP2 correlation energy = -0.079987468385966 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302476765408037 * MP2 total energy = -113.054930753712298 Opposite-spin CCSD correlation energy = -0.241267147293968 Same-spin CCSD correlation energy = -0.067532080113079 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308799227407047 * CCSD total energy = -113.061253215711318 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.168863643324638 SCF energy (wfn) = -112.752453988304126 Reference energy (file100) = -112.752453988304268 CCSD energy (file100) = -0.308799227407047 Total CCSD energy (file100) = -113.061253215711318 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012794957062067 * CCSD(T) total energy = -113.074048172773388 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:02.63 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', ''], 'atomic_numbers': [6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1]], 'geometry': [1.3021738883606564, -3.235111056147856, -0.001091015123475941, 3.0422188429368274e-16, -4.968320408906546, 0.0008185214984325597], 'mass_numbers': [12, 16], 'masses': [12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'CO', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:34 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.302173888361 -3.235111056148 -0.001091015123 12.000000000000 O 0.000000000000 -4.968320408907 0.000818521498 15.994914619570 Running in c1 symmetry. Rotational constants: A = 3.93752 B = 0.11456 C = 0.11132 [cm^-1] Rotational constants: A = 118043.95352 B = 3434.51253 C = 3337.40992 [MHz] Nuclear repulsion = 22.141514201692786 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 18 Number of basis functions: 46 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 1169642 doubles for integral storage. We computed 32793 shell quartets total. Whereas there are 14706 unique shell quartets. 122.99 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 2.5368606310E-03. Reciprocal condition number of the overlap matrix is 6.1068035831E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 46 46 ------------------------- Total 46 46 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569036706527 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72302400796961 -9.07334e-01 6.10875e-03 DIIS/ADIIS @RHF iter 2: -112.73167397067795 -8.64996e-03 5.16651e-03 DIIS/ADIIS @RHF iter 3: -112.75207234571346 -2.03984e-02 3.68047e-04 DIIS/ADIIS @RHF iter 4: -112.75221188873520 -1.39543e-04 3.76383e-05 DIIS @RHF iter 5: -112.75221417704111 -2.28831e-06 7.79619e-06 DIIS @RHF iter 6: -112.75221431254521 -1.35504e-07 1.64823e-06 DIIS @RHF iter 7: -112.75221431753643 -4.99122e-09 2.65261e-07 DIIS @RHF iter 8: -112.75221431765951 -1.23080e-10 5.48857e-08 DIIS @RHF iter 9: -112.75221431766482 -5.31486e-12 1.04190e-08 DIIS @RHF iter 10: -112.75221431766491 -8.52651e-14 1.44413e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679058 2A -11.381709 3A -1.516773 4A -0.806685 5A -0.632915 6A -0.632915 7A -0.556827 Virtual: 8A 0.077342 9A 0.077342 10A 0.081720 11A 0.105051 12A 0.165721 13A 0.165721 14A 0.225044 15A 0.247787 16A 0.247787 17A 0.335116 18A 0.433321 19A 0.433321 20A 0.519351 21A 0.599244 22A 0.599244 23A 0.696906 24A 0.748486 25A 0.748486 26A 0.922854 27A 1.050681 28A 1.053552 29A 1.053552 30A 1.203560 31A 1.203560 32A 1.428839 33A 1.649620 34A 1.649620 35A 1.659750 36A 1.659750 37A 1.959992 38A 1.959992 39A 2.115859 40A 2.204121 41A 2.965421 42A 3.551069 43A 3.551069 44A 3.670448 45A 3.670448 46A 4.011698 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75221431766491 => Energetics <= Nuclear Repulsion Energy = 22.1415142016927859 One-Electron Energy = -197.3736947318592456 Two-Electron Energy = 62.4799662125015516 Total Energy = -112.7522143176649081 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 : -7.7296232 7.8130433 0.0834201 Dipole Y : 59.2682628 -59.1572296 0.1110332 Dipole Z : -0.0001244 0.0000021 -0.0001223 Magnitude : 0.1388788 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:35 2025 Module time: user time = 8.65 seconds = 0.14 minutes system time = 0.32 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 473.25 seconds = 7.89 minutes system time = 37.81 seconds = 0.63 minutes total time = 59 seconds = 0.98 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 2 Number of AO shells: 18 Number of SO shells: 18 Number of primitives: 50 Number of atomic orbitals: 50 Number of basis functions: 46 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 46 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 517967 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:36 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 46 Number of active MOs = 44 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 46 2 5 0 39 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 = -102.53670862535766 Size of irrep 0 of integrals: 2.313 (MW) / 18.508 (MB) Total: 2.313 (MW) / 18.508 (MB) Size of irrep 0 of integrals: 0.297 (MW) / 2.373 (MB) Total: 0.297 (MW) / 2.373 (MB) Size of irrep 0 of tijab amplitudes: 0.038 (MW) / 0.304 (MB) Total: 0.038 (MW) / 0.304 (MB) Nuclear Rep. energy = 22.14151420169279 SCF energy = -112.75221431766491 One-electron energy = -56.42181177178848 Two-electron energy = 24.06479187778843 Reference energy = -112.75221431766492 *** tstop() called on nod13 at Thu Nov 6 15:18:37 2025 Module time: user time = 9.59 seconds = 0.16 minutes system time = 0.64 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 486.49 seconds = 8.11 minutes system time = 38.64 seconds = 0.64 minutes total time = 61 seconds = 1.02 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752214317664908 Reference energy (file100) = -112.752214317664922 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027375852985184 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302737585298518 0.000e+00 0.000000 0.000000 0.000000 0.145507 1 -0.294305279404845 7.280e-02 0.017517 0.037222 0.037222 0.146781 2 -0.305701242043133 2.882e-02 0.015972 0.033237 0.033237 0.155722 3 -0.309142006095314 1.196e-02 0.019464 0.040554 0.040554 0.163375 4 -0.308895131778129 2.258e-03 0.019827 0.041187 0.041187 0.163588 5 -0.309001289580223 8.703e-04 0.020032 0.041605 0.041605 0.163509 6 -0.309002518430293 1.811e-04 0.020068 0.041678 0.041678 0.163406 7 -0.309002818877070 4.162e-05 0.020073 0.041690 0.041690 0.163385 8 -0.309003141062050 1.374e-05 0.020076 0.041696 0.041696 0.163381 9 -0.309002892390752 3.888e-06 0.020077 0.041697 0.041697 0.163380 10 -0.309002756623589 1.003e-06 0.020077 0.041698 0.041698 0.163380 11 -0.309002782383714 3.111e-07 0.020077 0.041698 0.041698 0.163380 12 -0.309002766029828 1.090e-07 0.020077 0.041698 0.041698 0.163380 13 -0.309002770266888 3.218e-08 0.020077 0.041698 0.041698 0.163380 Iterations converged. Largest TIA Amplitudes: 2 4 0.0318735888 3 5 0.0318735888 2 0 0.0193943277 3 1 0.0193943277 2 27 0.0124339881 3 28 -0.0124339881 4 9 -0.0114712623 2 16 0.0111948274 3 17 -0.0111948274 4 2 0.0106558325 Largest TIjAb Amplitudes: 4 4 4 4 -0.0452726718 4 4 5 5 -0.0452726718 2 2 4 4 -0.0447339286 3 3 5 5 -0.0447339286 2 3 4 5 -0.0300528511 3 2 5 4 -0.0300528511 2 2 0 4 -0.0297947953 2 2 4 0 -0.0297947953 3 3 1 5 -0.0297947953 3 3 5 1 -0.0297947953 SCF energy (wfn) = -112.752214317664908 Reference energy (file100) = -112.752214317664922 Opposite-spin MP2 correlation energy = -0.222670435143823 Same-spin MP2 correlation energy = -0.080067150154695 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302737585298518 * MP2 total energy = -113.054951902963438 Opposite-spin CCSD correlation energy = -0.241434526149335 Same-spin CCSD correlation energy = -0.067568244117554 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309002770266888 * CCSD total energy = -113.061217087931809 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752214317664908 Reference energy (file100) = -112.752214317664922 CCSD energy (file100) = -0.309002770266888 Total CCSD energy (file100) = -113.061217087931809 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 237276 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012835708273764 * CCSD(T) total energy = -113.074052796205578 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:05.75 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Computations // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -4.563328264413296e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, 4.563328264413296e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:40 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.07007 B = 1717.25627 C = 1668.70504 [MHz] Nuclear repulsion = 67.443084952054761 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9519019704E-03. Reciprocal condition number of the overlap matrix is 4.2533059312E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853324263016 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382942375603 -1.80530e+00 8.10537e-03 DIIS/ADIIS @RHF iter 2: -225.46184941291159 -1.80200e-02 6.91168e-03 DIIS/ADIIS @RHF iter 3: -225.50402294031710 -4.21735e-02 5.12335e-04 DIIS/ADIIS @RHF iter 4: -225.50435438005468 -3.31440e-04 5.18962e-05 DIIS @RHF iter 5: -225.50435989907152 -5.51902e-06 1.12555e-05 DIIS @RHF iter 6: -225.50436025007096 -3.50999e-07 2.37254e-06 DIIS @RHF iter 7: -225.50436026322876 -1.31578e-08 4.06102e-07 DIIS @RHF iter 8: -225.50436026366054 -4.31783e-10 1.10924e-07 DIIS @RHF iter 9: -225.50436026370468 -4.41389e-11 3.43434e-08 DIIS @RHF iter 10: -225.50436026371057 -5.88329e-12 8.85576e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680087 1Ag -20.680086 2Ag -11.382726 2Bu -11.382725 3Ag -1.517619 3Bu -1.517604 4Ag -0.807954 4Bu -0.807166 5Ag -0.634602 1Au -0.633900 1Bg -0.633568 5Bu -0.633142 6Ag -0.564707 6Bu -0.552297 Virtual: 2Au 0.065413 7Ag 0.076124 7Bu 0.076447 8Bu 0.082797 8Ag 0.088667 2Bg 0.098508 9Ag 0.126737 9Bu 0.161060 3Au 0.164685 10Ag 0.165389 3Bg 0.166504 10Bu 0.186046 11Ag 0.236126 11Bu 0.237967 4Bg 0.248782 4Au 0.256018 12Bu 0.264418 12Ag 0.288696 13Bu 0.333098 13Ag 0.344693 5Au 0.400941 14Ag 0.432441 14Bu 0.486071 5Bg 0.489084 15Bu 0.528269 15Ag 0.545941 16Ag 0.595793 6Au 0.597623 6Bg 0.608282 16Bu 0.626751 17Ag 0.694786 7Bg 0.748085 7Au 0.748794 17Bu 0.754323 18Ag 0.762016 18Bu 0.872640 19Bu 0.927131 19Ag 0.928146 8Au 1.035902 20Bu 1.040320 20Ag 1.042504 8Bg 1.094713 21Ag 1.109018 21Bu 1.133145 9Au 1.205239 9Bg 1.206956 22Ag 1.219506 22Bu 1.227779 23Bu 1.437162 23Ag 1.443560 24Bu 1.631615 10Au 1.640875 10Bg 1.640986 24Ag 1.671521 11Au 1.677748 11Bg 1.682072 25Bu 1.701435 25Ag 1.760811 12Au 1.953695 26Ag 1.959573 12Bg 1.966783 26Bu 2.009178 27Ag 2.105156 27Bu 2.183343 28Ag 2.221188 28Bu 2.236054 29Ag 2.968521 29Bu 2.997269 13Au 3.542273 30Ag 3.555135 13Bg 3.568095 30Bu 3.579632 31Bu 3.670048 14Bg 3.670101 14Au 3.671372 31Ag 3.683562 32Ag 4.016163 32Bu 4.036475 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50436026371057 => Energetics <= Nuclear Repulsion Energy = 67.4430849520547611 One-Electron Energy = -441.0385261658698255 Two-Electron Energy = 148.0910809501045264 Total Energy = -225.5043602637105664 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:42 2025 Module time: user time = 13.25 seconds = 0.22 minutes system time = 0.41 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 525.61 seconds = 8.76 minutes system time = 40.92 seconds = 0.68 minutes total time = 66 seconds = 1.10 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:43 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53742539402819 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.44308495205476 SCF energy = -225.50436026371057 One-electron energy = -136.21492269961769 Two-electron energy = 59.80490287787912 Reference energy = -225.50436026371199 *** tstop() called on nod13 at Thu Nov 6 15:18:45 2025 Module time: user time = 2.83 seconds = 0.05 minutes system time = 0.64 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 532.17 seconds = 8.87 minutes system time = 41.70 seconds = 0.69 minutes total time = 69 seconds = 1.15 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443084952054761 SCF energy (wfn) = -225.504360263710566 Reference energy (file100) = -225.504360263711987 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064800203629575 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480020362957 0.000e+00 0.000000 0.000000 0.000000 0.145738 1 -0.589366252906284 1.031e-01 0.017564 0.037891 0.037891 0.148049 2 -0.612179113073763 4.089e-02 0.015979 0.033593 0.033593 0.157077 3 -0.619069846644389 1.691e-02 0.019466 0.041045 0.041045 0.164783 4 -0.618574860331397 3.203e-03 0.019830 0.041640 0.041640 0.165016 5 -0.618787447952243 1.236e-03 0.020034 0.042081 0.042081 0.164947 6 -0.618791253409053 2.589e-04 0.020069 0.042140 0.042140 0.164848 7 -0.618791024888340 6.882e-05 0.020075 0.042162 0.042162 0.164826 8 -0.618791848245813 2.402e-05 0.020077 0.042165 0.042165 0.164821 9 -0.618791652237054 7.953e-06 0.020078 0.042167 0.042167 0.164820 10 -0.618791172990684 3.313e-06 0.020078 0.042168 0.042168 0.164820 11 -0.618791282238490 1.347e-06 0.020078 0.042168 0.042168 0.164820 12 -0.618791155433014 6.470e-07 0.020078 0.042168 0.042168 0.164820 13 -0.618791136627835 2.218e-07 0.020078 0.042168 0.042168 0.164820 14 -0.618791150434886 7.639e-08 0.020078 0.042168 0.042168 0.164820 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319520146 5 40 0.0317002449 4 27 0.0298619899 2 3 -0.0246981868 2 1 -0.0242412558 4 26 0.0216855155 5 39 0.0199782755 2 0 0.0130630595 8 55 -0.0125542563 5 48 0.0120115860 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238546090 8 8 54 54 -0.0231633673 2 2 54 54 -0.0229387680 9 9 40 40 -0.0229093248 5 5 40 40 -0.0223581394 4 4 40 40 -0.0221560980 3 3 40 40 -0.0219192607 3 3 54 54 -0.0215651984 3 9 40 27 -0.0213184858 9 3 27 40 -0.0213184858 SCF energy (wfn) = -225.504360263710566 Reference energy (file100) = -225.504360263711987 Opposite-spin MP2 correlation energy = -0.445956281539002 Same-spin MP2 correlation energy = -0.160523738823956 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480020362957 * MP2 total energy = -226.110840284074953 Opposite-spin CCSD correlation energy = -0.483327000452587 Same-spin CCSD correlation energy = -0.135464149982299 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791150434886 * CCSD total energy = -226.123151414146861 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443084952054761 SCF energy (wfn) = -225.504360263710566 Reference energy (file100) = -225.504360263711987 CCSD energy (file100) = -0.618791150434886 Total CCSD energy (file100) = -226.123151414146861 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814527600928 * CCSD(T) total energy = -226.148965941747804 Psi4 stopped on: Thursday, 06 November 2025 03:18PM Psi4 wall time for execution: 0:00:10.75 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.303194509086816, 3.235111056147856, 0.0, -6.084437685889764e-16, 4.968320408906546, 0.0, 1.303194509086816, -3.235111056147856, 0.0, 6.084437685889764e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:18:51 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303194509087 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.303194509087 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96571 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58930.57427 B = 1717.22956 C = 1668.60657 [MHz] Nuclear repulsion = 67.429775599194201 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9529917860E-03. Reciprocal condition number of the overlap matrix is 4.2560159976E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63717382803213 -2.23637e+02 0.00000e+00 @RHF iter 1: -225.44363925847790 -1.80647e+00 8.10958e-03 DIIS/ADIIS @RHF iter 2: -225.46163125906006 -1.79920e-02 6.91962e-03 DIIS/ADIIS @RHF iter 3: -225.50390957410698 -4.22783e-02 5.12420e-04 DIIS/ADIIS @RHF iter 4: -225.50424120065921 -3.31627e-04 5.19738e-05 DIIS @RHF iter 5: -225.50424673744124 -5.53678e-06 1.12757e-05 DIIS @RHF iter 6: -225.50424709005844 -3.52617e-07 2.38333e-06 DIIS @RHF iter 7: -225.50424710330461 -1.32462e-08 4.08855e-07 DIIS @RHF iter 8: -225.50424710373932 -4.34710e-10 1.11465e-07 DIIS @RHF iter 9: -225.50424710378374 -4.44231e-11 3.42861e-08 DIIS @RHF iter 10: -225.50424710378954 -5.79803e-12 8.88708e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680104 1Ag -20.680103 2Ag -11.382869 2Bu -11.382869 3Ag -1.517403 3Bu -1.517388 4Ag -0.807935 4Bu -0.807146 5Ag -0.634474 1Au -0.633771 1Bg -0.633439 5Bu -0.633012 6Ag -0.564739 6Bu -0.552349 Virtual: 2Au 0.065380 7Ag 0.076112 7Bu 0.076440 8Bu 0.082797 8Ag 0.088599 2Bg 0.098451 9Ag 0.126710 9Bu 0.160976 3Au 0.164592 10Ag 0.165346 3Bg 0.166428 10Bu 0.185981 11Ag 0.236080 11Bu 0.237970 4Bg 0.248745 4Au 0.256022 12Bu 0.264388 12Ag 0.288701 13Bu 0.333095 13Ag 0.344687 5Au 0.400896 14Ag 0.432391 14Bu 0.486110 5Bg 0.489108 15Bu 0.528211 15Ag 0.545797 16Ag 0.595871 6Au 0.597579 6Bg 0.608154 16Bu 0.626675 17Ag 0.694684 7Bg 0.748122 7Au 0.748820 17Bu 0.754245 18Ag 0.762025 18Bu 0.872544 19Bu 0.926787 19Ag 0.927774 8Au 1.035875 20Bu 1.040252 20Ag 1.042463 8Bg 1.094663 21Ag 1.108879 21Bu 1.133063 9Au 1.205171 9Bg 1.206874 22Ag 1.219429 22Bu 1.227706 23Bu 1.437203 23Ag 1.443581 24Bu 1.631345 10Au 1.640780 10Bg 1.640794 24Ag 1.671452 11Au 1.677515 11Bg 1.681990 25Bu 1.701379 25Ag 1.760617 12Au 1.953564 26Ag 1.959388 12Bg 1.966649 26Bu 2.009035 27Ag 2.104630 27Bu 2.182671 28Ag 2.220684 28Bu 2.235685 29Ag 2.968062 29Bu 2.996916 13Au 3.542289 30Ag 3.555133 13Bg 3.568089 30Bu 3.579637 31Bu 3.670018 14Bg 3.670084 14Au 3.671365 31Ag 3.683558 32Ag 4.015693 32Bu 4.035960 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50424710378954 => Energetics <= Nuclear Repulsion Energy = 67.4297755991942012 One-Electron Energy = -441.0128428010626749 Two-Electron Energy = 148.0788200980789213 Total Energy = -225.5042471037895382 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:18:53 2025 Module time: user time = 13.08 seconds = 0.22 minutes system time = 0.34 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 598.46 seconds = 9.97 minutes system time = 45.76 seconds = 0.76 minutes total time = 77 seconds = 1.28 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:18:54 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53073762643851 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.42977559919420 SCF energy = -225.50424710378954 One-electron energy = -136.20325747354471 Two-electron energy = 59.79997239699829 Reference energy = -225.50424710379073 *** tstop() called on nod13 at Thu Nov 6 15:18:56 2025 Module time: user time = 3.57 seconds = 0.06 minutes system time = 0.85 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 605.62 seconds = 10.09 minutes system time = 46.74 seconds = 0.78 minutes total time = 80 seconds = 1.33 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.429775599194201 SCF energy (wfn) = -225.504247103789538 Reference energy (file100) = -225.504247103790732 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6066002236292460 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606600223629246 0.000e+00 0.000000 0.000000 0.000000 0.145777 1 -0.589430104613140 1.032e-01 0.017582 0.037933 0.037933 0.148061 2 -0.612264422929113 4.094e-02 0.015992 0.033623 0.033623 0.157089 3 -0.619163729066752 1.693e-02 0.019484 0.041086 0.041086 0.164801 4 -0.618668005146554 3.207e-03 0.019848 0.041682 0.041682 0.165034 5 -0.618880980331817 1.238e-03 0.020053 0.042125 0.042125 0.164965 6 -0.618884765130618 2.593e-04 0.020088 0.042183 0.042183 0.164866 7 -0.618884537704048 6.892e-05 0.020094 0.042206 0.042206 0.164844 8 -0.618885362688990 2.406e-05 0.020096 0.042209 0.042209 0.164839 9 -0.618885165900388 7.968e-06 0.020097 0.042211 0.042211 0.164838 10 -0.618884685655269 3.320e-06 0.020097 0.042212 0.042212 0.164838 11 -0.618884795150220 1.350e-06 0.020097 0.042211 0.042211 0.164838 12 -0.618884668043327 6.487e-07 0.020097 0.042212 0.042212 0.164838 13 -0.618884649131537 2.223e-07 0.020097 0.042212 0.042212 0.164838 14 -0.618884662992360 7.661e-08 0.020097 0.042212 0.042212 0.164838 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0320235902 5 40 0.0317295844 4 27 0.0298790711 2 3 -0.0247065043 2 1 -0.0242550254 4 26 0.0217409902 5 39 0.0200181387 2 0 0.0131504542 8 55 -0.0124846624 5 48 0.0120148680 Largest TIjAb Amplitudes: 9 9 54 54 -0.0239023096 8 8 54 54 -0.0232327151 2 2 54 54 -0.0230075500 9 9 40 40 -0.0228994989 5 5 40 40 -0.0223600741 4 4 40 40 -0.0221588553 3 3 40 40 -0.0219093869 3 3 54 54 -0.0216091784 3 9 40 27 -0.0213011676 9 3 27 40 -0.0213011676 SCF energy (wfn) = -225.504247103789538 Reference energy (file100) = -225.504247103790732 Opposite-spin MP2 correlation energy = -0.446039772350900 Same-spin MP2 correlation energy = -0.160560451278346 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606600223629246 * MP2 total energy = -226.110847327419975 Opposite-spin CCSD correlation energy = -0.483404018854451 Same-spin CCSD correlation energy = -0.135480644137909 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618884662992360 * CCSD total energy = -226.123131766783104 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.429775599194201 SCF energy (wfn) = -225.504247103789538 Reference energy (file100) = -225.504247103790732 CCSD energy (file100) = -0.618884662992360 Total CCSD energy (file100) = -226.123131766783104 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025833285499540 * CCSD(T) total energy = -226.148965052282620 Psi4 stopped on: Thursday, 06 November 2025 03:19PM Psi4 wall time for execution: 0:00:14.53 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.301153267634497, 3.235111056147856, 0.0, -6.084437685889764e-16, 4.968320408906546, 0.0, 1.301153267634497, -3.235111056147856, 0.0, 6.084437685889764e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:19:06 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.301153267634 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.301153267634 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.97182 B = 0.05728 C = 0.05567 [cm^-1] Rotational constants: A = 59113.78134 B = 1717.28295 C = 1668.80343 [MHz] Nuclear repulsion = 67.456394694970612 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9508132343E-03. Reciprocal condition number of the overlap matrix is 4.2505987644E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63989236922816 -2.23640e+02 0.00000e+00 @RHF iter 1: -225.44401844788970 -1.80413e+00 8.10118e-03 DIIS/ADIIS @RHF iter 2: -225.46206628971828 -1.80478e-02 6.90375e-03 DIIS/ADIIS @RHF iter 3: -225.50413537011798 -4.20691e-02 5.12250e-04 DIIS/ADIIS @RHF iter 4: -225.50446662371417 -3.31254e-04 5.18192e-05 DIIS @RHF iter 5: -225.50447212510613 -5.50139e-06 1.12353e-05 DIIS @RHF iter 6: -225.50447247449625 -3.49390e-07 2.36184e-06 DIIS @RHF iter 7: -225.50447248756663 -1.30704e-08 4.03413e-07 DIIS @RHF iter 8: -225.50447248799560 -4.28969e-10 1.10401e-07 DIIS @RHF iter 9: -225.50447248803991 -4.43094e-11 3.44001e-08 DIIS @RHF iter 10: -225.50447248804559 -5.68434e-12 8.82390e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680070 1Ag -20.680068 2Ag -11.382582 2Bu -11.382582 3Ag -1.517835 3Bu -1.517820 4Ag -0.807973 4Bu -0.807186 5Ag -0.634730 1Au -0.634029 1Bg -0.633697 5Bu -0.633272 6Ag -0.564676 6Bu -0.552244 Virtual: 2Au 0.065446 7Ag 0.076135 7Bu 0.076455 8Bu 0.082797 8Ag 0.088734 2Bg 0.098566 9Ag 0.126763 9Bu 0.161143 3Au 0.164778 10Ag 0.165432 3Bg 0.166580 10Bu 0.186111 11Ag 0.236172 11Bu 0.237964 4Bg 0.248818 4Au 0.256015 12Bu 0.264447 12Ag 0.288692 13Bu 0.333102 13Ag 0.344699 5Au 0.400986 14Ag 0.432492 14Bu 0.486032 5Bg 0.489060 15Bu 0.528328 15Ag 0.546084 16Ag 0.595715 6Au 0.597667 6Bg 0.608410 16Bu 0.626826 17Ag 0.694889 7Bg 0.748049 7Au 0.748768 17Bu 0.754400 18Ag 0.762007 18Bu 0.872735 19Bu 0.927476 19Ag 0.928516 8Au 1.035928 20Bu 1.040388 20Ag 1.042545 8Bg 1.094763 21Ag 1.109158 21Bu 1.133228 9Au 1.205306 9Bg 1.207038 22Ag 1.219582 22Bu 1.227853 23Bu 1.437122 23Ag 1.443538 24Bu 1.631885 10Au 1.640969 10Bg 1.641177 24Ag 1.671590 11Au 1.677981 11Bg 1.682155 25Bu 1.701491 25Ag 1.761004 12Au 1.953825 26Ag 1.959757 12Bg 1.966917 26Bu 2.009320 27Ag 2.105680 27Bu 2.184015 28Ag 2.221695 28Bu 2.236423 29Ag 2.968980 29Bu 2.997623 13Au 3.542257 30Ag 3.555137 13Bg 3.568102 30Bu 3.579627 31Bu 3.670079 14Bg 3.670119 14Au 3.671380 31Ag 3.683567 32Ag 4.016633 32Bu 4.036991 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50447248804559 => Energetics <= Nuclear Repulsion Energy = 67.4563946949706121 One-Electron Energy = -441.0642089367587459 Two-Electron Energy = 148.1033417537425123 Total Energy = -225.5044724880455931 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:19:08 2025 Module time: user time = 17.33 seconds = 0.29 minutes system time = 0.67 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 712.05 seconds = 11.87 minutes system time = 53.36 seconds = 0.89 minutes total time = 92 seconds = 1.53 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:19:11 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.54411334627716 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.45639469497061 SCF energy = -225.50447248804559 One-electron energy = -136.22658695147823 Two-electron energy = 59.80983311473748 Reference energy = -225.50447248804730 *** tstop() called on nod13 at Thu Nov 6 15:19:14 2025 Module time: user time = 3.96 seconds = 0.07 minutes system time = 0.77 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 721.20 seconds = 12.02 minutes system time = 54.28 seconds = 0.90 minutes total time = 98 seconds = 1.63 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.456394694970612 SCF energy (wfn) = -225.504472488045593 Reference energy (file100) = -225.504472488047298 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6063598967644218 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606359896764422 0.000e+00 0.000000 0.000000 0.000000 0.145699 1 -0.589302396548589 1.030e-01 0.017546 0.037849 0.037849 0.148037 2 -0.612093839564757 4.084e-02 0.015966 0.033562 0.033562 0.157065 3 -0.618976008738462 1.690e-02 0.019448 0.041004 0.041004 0.164765 4 -0.618481759350425 3.199e-03 0.019811 0.041597 0.041597 0.164998 5 -0.618693960265349 1.234e-03 0.020015 0.042038 0.042038 0.164929 6 -0.618697786200223 2.585e-04 0.020050 0.042096 0.042096 0.164830 7 -0.618697556580596 6.872e-05 0.020056 0.042118 0.042118 0.164809 8 -0.618698378312871 2.398e-05 0.020058 0.042121 0.042121 0.164803 9 -0.618698183079873 7.938e-06 0.020059 0.042123 0.042123 0.164803 10 -0.618697704829035 3.307e-06 0.020060 0.042124 0.042124 0.164803 11 -0.618697813829099 1.344e-06 0.020060 0.042124 0.042124 0.164803 12 -0.618697687325058 6.454e-07 0.020060 0.042124 0.042124 0.164803 13 -0.618697668625950 2.213e-07 0.020060 0.042124 0.042124 0.164803 14 -0.618697682379500 7.617e-08 0.020060 0.042124 0.042124 0.164803 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0318802473 5 40 0.0316708980 4 27 0.0298448576 2 3 -0.0246898702 2 1 -0.0242269010 4 26 0.0216301493 5 39 0.0199385062 2 0 0.0129764692 8 55 -0.0126236497 5 48 0.0120082837 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238065171 8 8 54 54 -0.0230936595 9 9 40 40 -0.0229190826 2 2 54 54 -0.0228696240 5 5 40 40 -0.0223561310 4 4 40 40 -0.0221532669 3 3 40 40 -0.0219290715 3 3 54 54 -0.0215208968 3 9 40 27 -0.0213357314 9 3 27 40 -0.0213357314 SCF energy (wfn) = -225.504472488045593 Reference energy (file100) = -225.504472488047298 Opposite-spin MP2 correlation energy = -0.445872842374772 Same-spin MP2 correlation energy = -0.160487054389650 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606359896764422 * MP2 total energy = -226.110832384811715 Opposite-spin CCSD correlation energy = -0.483250018099156 Same-spin CCSD correlation energy = -0.135447664280344 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618697682379500 * CCSD total energy = -226.123170170426789 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.456394694970612 SCF energy (wfn) = -225.504472488045593 Reference energy (file100) = -225.504472488047298 CCSD energy (file100) = -0.618697682379500 Total CCSD energy (file100) = -226.123170170426789 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025795792924873 * CCSD(T) total energy = -226.148965963351685 Psi4 stopped on: Thursday, 06 November 2025 03:19PM Psi4 wall time for execution: 0:00:14.24 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.234090435421696, 0.0, -6.084437685889764e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.234090435421696, 0.0, 6.084437685889764e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:19:20 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.234090435422 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.234090435422 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96846 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59012.90394 B = 1717.52300 C = 1668.94957 [MHz] Nuclear repulsion = 67.429225827732722 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9527160389E-03. Reciprocal condition number of the overlap matrix is 4.2550061254E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63674496943636 -2.23637e+02 0.00000e+00 @RHF iter 1: -225.44356895125819 -1.80682e+00 8.11113e-03 DIIS/ADIIS @RHF iter 2: -225.46155491873168 -1.79860e-02 6.92252e-03 DIIS/ADIIS @RHF iter 3: -225.50387151762175 -4.23166e-02 5.12554e-04 DIIS/ADIIS @RHF iter 4: -225.50420343860037 -3.31921e-04 5.20128e-05 DIIS @RHF iter 5: -225.50420898610531 -5.54750e-06 1.12857e-05 DIIS @RHF iter 6: -225.50420933951017 -3.53405e-07 2.38729e-06 DIIS @RHF iter 7: -225.50420935279277 -1.32826e-08 4.10006e-07 DIIS @RHF iter 8: -225.50420935322970 -4.36927e-10 1.11830e-07 DIIS @RHF iter 9: -225.50420935327398 -4.42810e-11 3.43461e-08 DIIS @RHF iter 10: -225.50420935328003 -6.05382e-12 8.91792e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680106 1Ag -20.680105 2Ag -11.382913 2Bu -11.382913 3Ag -1.517328 3Bu -1.517313 4Ag -0.807927 4Bu -0.807135 5Ag -0.634429 1Au -0.633726 1Bg -0.633392 5Bu -0.632967 6Ag -0.564770 6Bu -0.552342 Virtual: 2Au 0.065363 7Ag 0.076100 7Bu 0.076432 8Bu 0.082789 8Ag 0.088612 2Bg 0.098460 9Ag 0.126734 9Bu 0.160936 3Au 0.164559 10Ag 0.165311 3Bg 0.166399 10Bu 0.186048 11Ag 0.236108 11Bu 0.237936 4Bg 0.248771 4Au 0.256018 12Bu 0.264426 12Ag 0.288710 13Bu 0.333082 13Ag 0.344709 5Au 0.400914 14Ag 0.432441 14Bu 0.486020 5Bg 0.489078 15Bu 0.528181 15Ag 0.545895 16Ag 0.595717 6Au 0.597533 6Bg 0.608225 16Bu 0.626729 17Ag 0.694764 7Bg 0.748139 7Au 0.748844 17Bu 0.754369 18Ag 0.762079 18Bu 0.872742 19Bu 0.926686 19Ag 0.927691 8Au 1.035885 20Bu 1.040183 20Ag 1.042420 8Bg 1.094703 21Ag 1.108957 21Bu 1.133161 9Au 1.205147 9Bg 1.206872 22Ag 1.219404 22Bu 1.227732 23Bu 1.437191 23Ag 1.443632 24Bu 1.631403 10Bg 1.640692 10Au 1.640784 24Ag 1.671487 11Au 1.677488 11Bg 1.682001 25Bu 1.701358 25Ag 1.760586 12Au 1.953526 26Ag 1.959485 12Bg 1.966615 26Bu 2.008946 27Ag 2.104584 27Bu 2.182330 28Ag 2.220597 28Bu 2.235721 29Ag 2.967955 29Bu 2.996828 13Au 3.542298 30Ag 3.555166 13Bg 3.568117 30Bu 3.579638 31Bu 3.670023 14Bg 3.670086 14Au 3.671370 31Ag 3.683582 32Ag 4.015532 32Bu 4.035859 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50420935328003 => Energetics <= Nuclear Repulsion Energy = 67.4292258277327221 One-Electron Energy = -441.0121370762918787 Two-Electron Energy = 148.0787018952791527 Total Energy = -225.5042093532800322 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:19:22 2025 Module time: user time = 14.72 seconds = 0.25 minutes system time = 0.38 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 790.91 seconds = 13.18 minutes system time = 58.51 seconds = 0.98 minutes total time = 106 seconds = 1.77 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:19:23 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53057093612165 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.42922582773272 SCF energy = -225.50420935328003 One-electron energy = -136.20306988142343 Two-electron energy = 59.80020563653189 Reference energy = -225.50420935328049 *** tstop() called on nod13 at Thu Nov 6 15:19:25 2025 Module time: user time = 3.30 seconds = 0.05 minutes system time = 0.94 seconds = 0.02 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 798.63 seconds = 13.31 minutes system time = 59.62 seconds = 0.99 minutes total time = 109 seconds = 1.82 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.429225827732722 SCF energy (wfn) = -225.504209353280032 Reference energy (file100) = -225.504209353280487 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6066412611821119 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606641261182112 0.000e+00 0.000000 0.000000 0.000000 0.145789 1 -0.589452369451755 1.032e-01 0.017589 0.037948 0.037948 0.148069 2 -0.612293693165359 4.096e-02 0.015997 0.033634 0.033634 0.157097 3 -0.619195866922752 1.694e-02 0.019489 0.041100 0.041100 0.164811 4 -0.618699903348679 3.209e-03 0.019854 0.041697 0.041697 0.165045 5 -0.618913002250891 1.239e-03 0.020059 0.042140 0.042140 0.164975 6 -0.618916783574966 2.594e-04 0.020094 0.042198 0.042198 0.164876 7 -0.618916554056773 6.899e-05 0.020100 0.042220 0.042220 0.164854 8 -0.618917379781457 2.408e-05 0.020103 0.042224 0.042224 0.164849 9 -0.618917183383824 7.978e-06 0.020103 0.042226 0.042226 0.164849 10 -0.618916702317212 3.325e-06 0.020104 0.042227 0.042227 0.164848 11 -0.618916811989875 1.353e-06 0.020104 0.042226 0.042226 0.164849 12 -0.618916684666179 6.500e-07 0.020104 0.042226 0.042226 0.164848 13 -0.618916665708942 2.227e-07 0.020104 0.042226 0.042226 0.164848 14 -0.618916679596742 7.671e-08 0.020104 0.042226 0.042226 0.164848 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0320211931 5 40 0.0317357166 4 27 0.0298876460 2 3 -0.0247062430 2 1 -0.0242680431 4 26 0.0217545872 5 39 0.0200354587 2 0 0.0131689172 8 55 -0.0125226894 5 48 0.0120137356 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238825458 8 8 54 54 -0.0232150531 2 2 54 54 -0.0229896854 9 9 40 40 -0.0228938387 5 5 40 40 -0.0223557780 4 4 40 40 -0.0221533458 3 3 40 40 -0.0219009149 3 3 54 54 -0.0215878727 3 9 40 27 -0.0212967098 9 3 27 40 -0.0212967098 SCF energy (wfn) = -225.504209353280032 Reference energy (file100) = -225.504209353280487 Opposite-spin MP2 correlation energy = -0.446068083489202 Same-spin MP2 correlation energy = -0.160573177692910 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606641261182112 * MP2 total energy = -226.110850614462606 Opposite-spin CCSD correlation energy = -0.483429904622566 Same-spin CCSD correlation energy = -0.135486774974176 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618916679596742 * CCSD total energy = -226.123126032877224 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.429225827732722 SCF energy (wfn) = -225.504209353280032 Reference energy (file100) = -225.504209353280487 CCSD energy (file100) = -0.618916679596742 Total CCSD energy (file100) = -226.123126032877224 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025839723265825 * CCSD(T) total energy = -226.148965756143042 Psi4 stopped on: Thursday, 06 November 2025 03:19PM Psi4 wall time for execution: 0:00:10.48 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.236131676874016, 0.0, -6.084437685889764e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.236131676874016, 0.0, 6.084437685889764e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:19:30 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236131676874 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.236131676874 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96907 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59031.23901 B = 1716.98954 C = 1668.46050 [MHz] Nuclear repulsion = 67.456954118106935 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282368 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9510891949E-03. Reciprocal condition number of the overlap matrix is 4.2516085459E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.64032185091969 -2.23640e+02 0.00000e+00 @RHF iter 1: -225.44408795454746 -1.80377e+00 8.09963e-03 DIIS/ADIIS @RHF iter 2: -225.46214173328323 -1.80538e-02 6.90087e-03 DIIS/ADIIS @RHF iter 3: -225.50417277338119 -4.20310e-02 5.12116e-04 DIIS/ADIIS @RHF iter 4: -225.50450373387361 -3.30960e-04 5.17805e-05 DIIS @RHF iter 5: -225.50450922466729 -5.49079e-06 1.12254e-05 DIIS @RHF iter 6: -225.50450957327755 -3.48610e-07 2.35794e-06 DIIS @RHF iter 7: -225.50450958631225 -1.30347e-08 4.02295e-07 DIIS @RHF iter 8: -225.50450958673954 -4.27292e-10 1.10045e-07 DIIS @RHF iter 9: -225.50450958678360 -4.40536e-11 3.43396e-08 DIIS @RHF iter 10: -225.50450958678925 -5.65592e-12 8.79338e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680067 1Ag -20.680066 2Ag -11.382538 2Bu -11.382538 3Ag -1.517910 3Bu -1.517895 4Ag -0.807981 4Bu -0.807197 5Ag -0.634775 1Au -0.634075 1Bg -0.633743 5Bu -0.633318 6Ag -0.564644 6Bu -0.552251 Virtual: 2Au 0.065463 7Ag 0.076147 7Bu 0.076463 8Bu 0.082805 8Ag 0.088722 2Bg 0.098556 9Ag 0.126739 9Bu 0.161183 3Au 0.164810 10Ag 0.165467 3Bg 0.166608 10Bu 0.186043 11Ag 0.236143 11Bu 0.237997 4Bg 0.248792 4Au 0.256018 12Bu 0.264409 12Ag 0.288683 13Bu 0.333114 13Ag 0.344677 5Au 0.400968 14Ag 0.432442 14Bu 0.486123 5Bg 0.489090 15Bu 0.528357 15Ag 0.545986 16Ag 0.595869 6Au 0.597713 6Bg 0.608340 16Bu 0.626772 17Ag 0.694809 7Bg 0.748032 7Au 0.748744 17Bu 0.754277 18Ag 0.761954 18Bu 0.872536 19Bu 0.927577 19Ag 0.928600 8Au 1.035918 20Bu 1.040458 20Ag 1.042588 8Bg 1.094722 21Ag 1.109080 21Bu 1.133130 9Au 1.205331 9Bg 1.207040 22Ag 1.219607 22Bu 1.227827 23Bu 1.437133 23Ag 1.443488 24Bu 1.631828 10Au 1.640965 10Bg 1.641279 24Ag 1.671555 11Au 1.678008 11Bg 1.682144 25Bu 1.701512 25Ag 1.761036 12Au 1.953863 26Ag 1.959661 12Bg 1.966950 26Bu 2.009409 27Ag 2.105725 27Bu 2.184357 28Ag 2.221783 28Bu 2.236386 29Ag 2.969087 29Bu 2.997712 13Au 3.542248 30Ag 3.555104 13Bg 3.568074 30Bu 3.579626 31Bu 3.670073 14Bg 3.670117 14Au 3.671375 31Ag 3.683543 32Ag 4.016795 32Bu 4.037092 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50450958678925 => Energetics <= Nuclear Repulsion Energy = 67.4569541181069354 One-Electron Energy = -441.0649314288986034 Two-Electron Energy = 148.1034677240024280 Total Energy = -225.5045095867892542 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:19:32 2025 Module time: user time = 12.40 seconds = 0.21 minutes system time = 0.39 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 855.27 seconds = 14.25 minutes system time = 63.06 seconds = 1.05 minutes total time = 116 seconds = 1.93 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:19:33 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.54428492045679 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.45695411810694 SCF energy = -225.50450958678925 One-electron energy = -136.22678142515562 Two-electron energy = 59.80960264071533 Reference energy = -225.50450958679016 *** tstop() called on nod13 at Thu Nov 6 15:19:35 2025 Module time: user time = 3.12 seconds = 0.05 minutes system time = 0.66 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 862.07 seconds = 14.37 minutes system time = 63.82 seconds = 1.06 minutes total time = 119 seconds = 1.98 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.456954118106935 SCF energy (wfn) = -225.504509586789254 Reference energy (file100) = -225.504509586790164 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6063188538995063 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606318853899506 0.000e+00 0.000000 0.000000 0.000000 0.145686 1 -0.589280091686785 1.030e-01 0.017540 0.037834 0.037834 0.148029 2 -0.612064548238156 4.082e-02 0.015962 0.033552 0.033552 0.157057 3 -0.618943850804321 1.689e-02 0.019443 0.040990 0.040990 0.164754 4 -0.618449841098129 3.197e-03 0.019805 0.041583 0.041583 0.164987 5 -0.618661918706493 1.233e-03 0.020009 0.042023 0.042023 0.164918 6 -0.618665748028534 2.583e-04 0.020044 0.042081 0.042081 0.164820 7 -0.618665520468874 6.866e-05 0.020049 0.042103 0.042103 0.164798 8 -0.618666341467301 2.396e-05 0.020052 0.042106 0.042106 0.164793 9 -0.618666145844987 7.928e-06 0.020053 0.042109 0.042109 0.164792 10 -0.618665668411034 3.301e-06 0.020053 0.042109 0.042109 0.164792 11 -0.618665777233668 1.342e-06 0.020053 0.042109 0.042109 0.164792 12 -0.618665650945618 6.441e-07 0.020053 0.042109 0.042109 0.164792 13 -0.618665632291411 2.209e-07 0.020053 0.042109 0.042109 0.164792 14 -0.618665646018254 7.607e-08 0.020053 0.042109 0.042109 0.164792 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0318826086 5 40 0.0316647267 4 27 0.0298362084 2 3 -0.0246900071 2 1 -0.0242138885 4 26 0.0216166355 5 39 0.0199212471 2 0 0.0129580616 8 55 -0.0125861292 5 48 0.0120093628 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238261930 8 8 54 54 -0.0231112055 9 9 40 40 -0.0229246918 2 2 54 54 -0.0228873754 5 5 40 40 -0.0223603621 4 4 40 40 -0.0221587119 3 3 40 40 -0.0219374859 3 3 54 54 -0.0215420843 3 9 40 27 -0.0213401095 9 3 27 40 -0.0213401095 SCF energy (wfn) = -225.504509586789254 Reference energy (file100) = -225.504509586790164 Opposite-spin MP2 correlation energy = -0.445844524516910 Same-spin MP2 correlation energy = -0.160474329382596 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606318853899506 * MP2 total energy = -226.110828440689659 Opposite-spin CCSD correlation energy = -0.483224115364469 Same-spin CCSD correlation energy = -0.135441530653785 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618665646018254 * CCSD total energy = -226.123175232808421 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.456954118106935 SCF energy (wfn) = -225.504509586789254 Reference energy (file100) = -225.504509586790164 CCSD energy (file100) = -0.618665646018254 Total CCSD energy (file100) = -226.123175232808421 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025789362003457 * CCSD(T) total energy = -226.148964594811872 Psi4 stopped on: Thursday, 06 November 2025 03:19PM Psi4 wall time for execution: 0:00:10.62 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0008840239750930247, 4.968320408906546, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, 0.0008840239750930247, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:19:41 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000884023975 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O 0.000884023975 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.97056 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59075.85267 B = 1717.21074 C = 1668.70500 [MHz] Nuclear repulsion = 67.453739081867269 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9511090564E-03. Reciprocal condition number of the overlap matrix is 4.2514505729E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63970577026342 -2.23640e+02 0.00000e+00 @RHF iter 1: -225.44399483699331 -1.80429e+00 8.10170e-03 DIIS/ADIIS @RHF iter 2: -225.46203821820365 -1.80434e-02 6.90475e-03 DIIS/ADIIS @RHF iter 3: -225.50412045941914 -4.20822e-02 5.12237e-04 DIIS/ADIIS @RHF iter 4: -225.50445168525079 -3.31226e-04 5.18265e-05 DIIS @RHF iter 5: -225.50445718790459 -5.50265e-06 1.12373e-05 DIIS @RHF iter 6: -225.50445753745294 -3.49548e-07 2.36318e-06 DIIS @RHF iter 7: -225.50445755053346 -1.30805e-08 4.03715e-07 DIIS @RHF iter 8: -225.50445755096251 -4.29054e-10 1.10428e-07 DIIS @RHF iter 9: -225.50445755100694 -4.44231e-11 3.43746e-08 DIIS @RHF iter 10: -225.50445755101248 -5.54223e-12 8.82366e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680073 1Ag -20.680072 2Ag -11.382602 2Bu -11.382602 3Ag -1.517807 3Bu -1.517792 4Ag -0.807971 4Bu -0.807184 5Ag -0.634713 1Au -0.634013 1Bg -0.633680 5Bu -0.633255 6Ag -0.564675 6Bu -0.552256 Virtual: 2Au 0.065443 7Ag 0.076136 7Bu 0.076455 8Bu 0.082799 8Ag 0.088717 2Bg 0.098551 9Ag 0.126752 9Bu 0.161135 3Au 0.164766 10Ag 0.165431 3Bg 0.166570 10Bu 0.186082 11Ag 0.236156 11Bu 0.237972 4Bg 0.248805 4Au 0.256016 12Bu 0.264432 12Ag 0.288691 13Bu 0.333104 13Ag 0.344692 5Au 0.400973 14Ag 0.432470 14Bu 0.486061 5Bg 0.489072 15Bu 0.528322 15Ag 0.546032 16Ag 0.595766 6Au 0.597668 6Bg 0.608368 16Bu 0.626798 17Ag 0.694850 7Bg 0.748052 7Au 0.748768 17Bu 0.754356 18Ag 0.761997 18Bu 0.872670 19Bu 0.927427 19Ag 0.928458 8Au 1.035920 20Bu 1.040390 20Ag 1.042546 8Bg 1.094743 21Ag 1.109111 21Bu 1.133188 9Au 1.205298 9Bg 1.207021 22Ag 1.219572 22Bu 1.227832 23Bu 1.437133 23Ag 1.443531 24Bu 1.631816 10Au 1.640949 10Bg 1.641160 24Ag 1.671568 11Au 1.677938 11Bg 1.682135 25Bu 1.701484 25Ag 1.760971 12Au 1.953807 26Ag 1.959697 12Bg 1.966896 26Bu 2.009311 27Ag 2.105581 27Bu 2.183952 28Ag 2.221609 28Bu 2.236337 29Ag 2.968908 29Bu 2.997569 13Au 3.542258 30Ag 3.555129 13Bg 3.568094 30Bu 3.579628 31Bu 3.670071 14Bg 3.670115 14Au 3.671377 31Ag 3.683561 32Ag 4.016571 32Bu 4.036906 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50445755101248 => Energetics <= Nuclear Repulsion Energy = 67.4537390818672691 One-Electron Energy = -441.0590037259315750 Two-Electron Energy = 148.1008070930517988 Total Energy = -225.5044575510124787 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:19:43 2025 Module time: user time = 14.03 seconds = 0.23 minutes system time = 0.35 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 929.46 seconds = 15.49 minutes system time = 67.98 seconds = 1.13 minutes total time = 127 seconds = 2.12 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2350419 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:19:44 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.54275408275743 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.45373908186727 SCF energy = -225.50445755101248 One-electron energy = -136.22419263304644 Two-electron energy = 59.80875008292242 Reference energy = -225.50445755101418 *** tstop() called on nod13 at Thu Nov 6 15:19:46 2025 Module time: user time = 3.34 seconds = 0.06 minutes system time = 0.72 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 936.75 seconds = 15.61 minutes system time = 68.83 seconds = 1.15 minutes total time = 130 seconds = 2.17 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.453739081867269 SCF energy (wfn) = -225.504457551012479 Reference energy (file100) = -225.504457551014184 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6063756824920662 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606375682492066 0.000e+00 0.000000 0.000000 0.000000 0.145704 1 -0.589310682569056 1.030e-01 0.017548 0.037854 0.037854 0.148038 2 -0.612105012388310 4.085e-02 0.015968 0.033566 0.033566 0.157066 3 -0.618988320314001 1.690e-02 0.019451 0.041009 0.041009 0.164766 4 -0.618493971351930 3.199e-03 0.019814 0.041603 0.041603 0.164999 5 -0.618706225024279 1.234e-03 0.020018 0.042043 0.042043 0.164930 6 -0.618710047465275 2.585e-04 0.020053 0.042102 0.042102 0.164832 7 -0.618709818544525 6.873e-05 0.020058 0.042124 0.042124 0.164810 8 -0.618710640449592 2.399e-05 0.020061 0.042127 0.042127 0.164805 9 -0.618710444966338 7.939e-06 0.020062 0.042129 0.042129 0.164804 10 -0.618709966693250 3.307e-06 0.020062 0.042130 0.042130 0.164804 11 -0.618710075704881 1.345e-06 0.020062 0.042130 0.042130 0.164804 12 -0.618709949186871 6.454e-07 0.020062 0.042130 0.042130 0.164804 13 -0.618709930475849 2.213e-07 0.020062 0.042130 0.042130 0.164804 14 -0.618709944234491 7.619e-08 0.020062 0.042130 0.042130 0.164804 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0318957949 5 40 0.0316756333 4 27 0.0298464818 2 3 -0.0246916434 2 1 -0.0242269942 4 26 0.0216386433 5 39 0.0199428914 2 0 0.0129903268 8 55 -0.0126006564 5 48 0.0120092225 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238210609 8 8 54 54 -0.0231122357 9 9 40 40 -0.0229183232 2 2 54 54 -0.0228881289 5 5 40 40 -0.0223575195 4 4 40 40 -0.0221551029 3 3 40 40 -0.0219289379 3 3 54 54 -0.0215349867 3 9 40 27 -0.0213331289 9 3 27 40 -0.0213331289 SCF energy (wfn) = -225.504457551012479 Reference energy (file100) = -225.504457551014184 Opposite-spin MP2 correlation energy = -0.445883851092481 Same-spin MP2 correlation energy = -0.160491831399586 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606375682492066 * MP2 total energy = -226.110833233506241 Opposite-spin CCSD correlation energy = -0.483260227033722 Same-spin CCSD correlation energy = -0.135449717200769 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618709944234491 * CCSD total energy = -226.123167495248680 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.453739081867269 SCF energy (wfn) = -225.504457551012479 Reference energy (file100) = -225.504457551014184 CCSD energy (file100) = -0.618709944234491 Total CCSD energy (file100) = -226.123167495248680 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025798246968683 * CCSD(T) total energy = -226.148965742217371 Psi4 stopped on: Thursday, 06 November 2025 03:19PM Psi4 wall time for execution: 0:00:10.85 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0008840239750918077, 4.968320408906546, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, -0.0008840239750918077, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:19:52 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O 0.000884023975 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O -0.000884023975 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96697 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58968.36155 B = 1717.30173 C = 1668.70500 [MHz] Nuclear repulsion = 67.432431103904349 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282376 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9526957138E-03. Reciprocal condition number of the overlap matrix is 4.2551632936E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63736049817692 -2.23637e+02 0.00000e+00 @RHF iter 1: -225.44366315109465 -1.80630e+00 8.10905e-03 DIIS/ADIIS @RHF iter 2: -225.46165964361123 -1.79965e-02 6.91862e-03 DIIS/ADIIS @RHF iter 3: -225.50392471987402 -4.22651e-02 5.12433e-04 DIIS/ADIIS @RHF iter 4: -225.50425637410021 -3.31654e-04 5.19664e-05 DIIS @RHF iter 5: -225.50426190958817 -5.53549e-06 1.12738e-05 DIIS @RHF iter 6: -225.50426226204536 -3.52457e-07 2.38197e-06 DIIS @RHF iter 7: -225.50426227528101 -1.32356e-08 4.08535e-07 DIIS @RHF iter 8: -225.50426227571543 -4.34426e-10 1.11433e-07 DIIS @RHF iter 9: -225.50426227575994 -4.45084e-11 3.43117e-08 DIIS @RHF iter 10: -225.50426227576568 -5.74119e-12 8.88757e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680101 1Ag -20.680100 2Ag -11.382849 2Bu -11.382849 3Ag -1.517431 3Bu -1.517416 4Ag -0.807937 4Bu -0.807148 5Ag -0.634491 1Au -0.633788 1Bg -0.633455 5Bu -0.633029 6Ag -0.564739 6Bu -0.552337 Virtual: 2Au 0.065383 7Ag 0.076112 7Bu 0.076440 8Bu 0.082795 8Ag 0.088616 2Bg 0.098465 9Ag 0.126721 9Bu 0.160985 3Au 0.164604 10Ag 0.165347 3Bg 0.166437 10Bu 0.186010 11Ag 0.236096 11Bu 0.237961 4Bg 0.248758 4Au 0.256020 12Bu 0.264403 12Ag 0.288702 13Bu 0.333093 13Ag 0.344693 5Au 0.400910 14Ag 0.432413 14Bu 0.486082 5Bg 0.489096 15Bu 0.528216 15Ag 0.545849 16Ag 0.595820 6Au 0.597578 6Bg 0.608197 16Bu 0.626703 17Ag 0.694723 7Bg 0.748118 7Au 0.748820 17Bu 0.754289 18Ag 0.762035 18Bu 0.872609 19Bu 0.926836 19Ag 0.927833 8Au 1.035883 20Bu 1.040250 20Ag 1.042462 8Bg 1.094682 21Ag 1.108926 21Bu 1.133103 9Au 1.205180 9Bg 1.206890 22Ag 1.219439 22Bu 1.227727 23Bu 1.437191 23Ag 1.443588 24Bu 1.631415 10Au 1.640801 10Bg 1.640811 24Ag 1.671474 11Au 1.677557 11Bg 1.682010 25Bu 1.701386 25Ag 1.760651 12Au 1.953583 26Ag 1.959449 12Bg 1.966669 26Bu 2.009044 27Ag 2.104730 27Bu 2.182734 28Ag 2.220770 28Bu 2.235770 29Ag 2.968134 29Bu 2.996969 13Au 3.542288 30Ag 3.555141 13Bg 3.568096 30Bu 3.579636 31Bu 3.670025 14Bg 3.670088 14Au 3.671367 31Ag 3.683564 32Ag 4.015755 32Bu 4.036045 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50426227576568 => Energetics <= Nuclear Repulsion Energy = 67.4324311039043494 One-Electron Energy = -441.0180479813121792 Two-Electron Energy = 148.0813546016421185 Total Energy = -225.5042622757656829 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:19:53 2025 Module time: user time = 12.69 seconds = 0.21 minutes system time = 0.30 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1002.22 seconds = 16.70 minutes system time = 72.60 seconds = 1.21 minutes total time = 137 seconds = 2.28 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2350419 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:19:55 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53209686189834 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.43243110390435 SCF energy = -225.50426227576568 One-electron energy = -136.20565187090909 Two-electron energy = 59.80105535313614 Reference energy = -225.50426227576696 *** tstop() called on nod13 at Thu Nov 6 15:19:57 2025 Module time: user time = 3.31 seconds = 0.06 minutes system time = 0.75 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1009.25 seconds = 16.82 minutes system time = 73.52 seconds = 1.23 minutes total time = 141 seconds = 2.35 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.432431103904349 SCF energy (wfn) = -225.504262275765683 Reference energy (file100) = -225.504262275766962 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6065844189413816 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606584418941382 0.000e+00 0.000000 0.000000 0.000000 0.145771 1 -0.589421819993877 1.032e-01 0.017580 0.037928 0.037928 0.148060 2 -0.612253241316567 4.093e-02 0.015991 0.033619 0.033619 0.157088 3 -0.619151406651188 1.693e-02 0.019481 0.041081 0.041081 0.164799 4 -0.618655782490304 3.207e-03 0.019846 0.041677 0.041677 0.165033 5 -0.618868704702492 1.238e-03 0.020050 0.042119 0.042119 0.164963 6 -0.618872493046447 2.592e-04 0.020085 0.042178 0.042178 0.164864 7 -0.618872264917978 6.892e-05 0.020091 0.042200 0.042200 0.164843 8 -0.618873089730491 2.406e-05 0.020094 0.042203 0.042203 0.164838 9 -0.618872893193865 7.967e-06 0.020095 0.042205 0.042205 0.164837 10 -0.618872412971327 3.320e-06 0.020095 0.042206 0.042206 0.164837 11 -0.618872522455048 1.350e-06 0.020095 0.042206 0.042206 0.164837 12 -0.618872395361919 6.487e-07 0.020095 0.042206 0.042206 0.164837 13 -0.618872376462150 2.223e-07 0.020095 0.042206 0.042206 0.164837 14 -0.618872390317836 7.658e-08 0.020095 0.042206 0.042206 0.164837 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0320081016 5 40 0.0317248484 4 27 0.0298774554 2 3 -0.0247047109 2 1 -0.0242551514 4 26 0.0217324751 5 39 0.0200137321 2 0 0.0131363219 8 55 -0.0125078652 5 48 0.0120139288 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238878812 8 8 54 54 -0.0232142387 2 2 54 54 -0.0229891458 9 9 40 40 -0.0229002738 5 5 40 40 -0.0223587027 4 4 40 40 -0.0221570365 3 3 40 40 -0.0219095334 3 3 54 54 -0.0215951726 3 9 40 27 -0.0213037824 9 3 27 40 -0.0213037824 SCF energy (wfn) = -225.504262275765683 Reference energy (file100) = -225.504262275766962 Opposite-spin MP2 correlation energy = -0.446028751399541 Same-spin MP2 correlation energy = -0.160555667541841 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606584418941382 * MP2 total energy = -226.110846694708357 Opposite-spin CCSD correlation energy = -0.483393801224554 Same-spin CCSD correlation energy = -0.135478589093281 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618872390317836 * CCSD total energy = -226.123134666084809 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.432431103904349 SCF energy (wfn) = -225.504262275765683 Reference energy (file100) = -225.504262275766962 CCSD energy (file100) = -0.618872390317836 Total CCSD energy (file100) = -226.123134666084809 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025830825667039 * CCSD(T) total energy = -226.148965491751824 Psi4 stopped on: Thursday, 06 November 2025 03:20PM Psi4 wall time for execution: 0:00:11.84 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -6.084167031606898e-16, 4.967436384931454, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, 6.084167031606898e-16, -4.967436384931454, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:20:04 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.967436384931 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.967436384931 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96894 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59027.45033 B = 1717.71096 C = 1669.13868 [MHz] Nuclear repulsion = 67.459886836330355 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282390 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9510082743E-03. Reciprocal condition number of the overlap matrix is 4.2512281559E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.64009530088032 -2.23640e+02 0.00000e+00 @RHF iter 1: -225.44404885502695 -1.80395e+00 8.10050e-03 DIIS/ADIIS @RHF iter 2: -225.46210040076380 -1.80515e-02 6.90243e-03 DIIS/ADIIS @RHF iter 3: -225.50415205516455 -4.20517e-02 5.12181e-04 DIIS/ADIIS @RHF iter 4: -225.50448317380636 -3.31119e-04 5.18008e-05 DIIS @RHF iter 5: -225.50448867034666 -5.49654e-06 1.12312e-05 DIIS @RHF iter 6: -225.50448901942673 -3.49080e-07 2.36024e-06 DIIS @RHF iter 7: -225.50448903248400 -1.30573e-08 4.02969e-07 DIIS @RHF iter 8: -225.50448903291195 -4.27946e-10 1.10262e-07 DIIS @RHF iter 9: -225.50448903295646 -4.45084e-11 3.43653e-08 DIIS @RHF iter 10: -225.50448903296240 -5.94014e-12 8.80024e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680070 1Ag -20.680069 2Ag -11.382564 2Bu -11.382563 3Ag -1.517871 3Bu -1.517856 4Ag -0.807978 4Bu -0.807192 5Ag -0.634754 1Au -0.634052 1Bg -0.633719 5Bu -0.633293 6Ag -0.564662 6Bu -0.552249 Virtual: 2Au 0.065455 7Ag 0.076140 7Bu 0.076459 8Bu 0.082807 8Ag 0.088722 2Bg 0.098555 9Ag 0.126749 9Bu 0.161171 3Au 0.164791 10Ag 0.165445 3Bg 0.166594 10Bu 0.186053 11Ag 0.236136 11Bu 0.238012 4Bg 0.248783 4Au 0.256026 12Bu 0.264405 12Ag 0.288701 13Bu 0.333100 13Ag 0.344685 5Au 0.400952 14Ag 0.432484 14Bu 0.486124 5Bg 0.489126 15Bu 0.528356 15Ag 0.545992 16Ag 0.595934 6Au 0.597720 6Bg 0.608333 16Bu 0.626740 17Ag 0.694796 7Bg 0.748050 7Au 0.748745 17Bu 0.754298 18Ag 0.761969 18Bu 0.872718 19Bu 0.927526 19Ag 0.928541 8Au 1.035913 20Bu 1.040430 20Ag 1.042576 8Bg 1.094765 21Ag 1.109126 21Bu 1.133226 9Au 1.205321 9Bg 1.207027 22Ag 1.219599 22Bu 1.227872 23Bu 1.437126 23Ag 1.443502 24Bu 1.631800 10Au 1.640967 10Bg 1.641222 24Ag 1.671593 11Au 1.678001 11Bg 1.682144 25Bu 1.701480 25Ag 1.761128 12Au 1.953834 26Ag 1.959698 12Bg 1.966940 26Bu 2.009400 27Ag 2.105664 27Bu 2.184274 28Ag 2.221727 28Bu 2.236362 29Ag 2.969021 29Bu 2.997674 13Au 3.542248 30Ag 3.555123 13Bg 3.568097 30Bu 3.579654 31Bu 3.670063 14Bg 3.670111 14Au 3.671379 31Ag 3.683557 32Ag 4.016731 32Bu 4.037013 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50448903296240 => Energetics <= Nuclear Repulsion Energy = 67.4598868363303552 One-Electron Energy = -441.0709649770960255 Two-Electron Energy = 148.1065891078033019 Total Energy = -225.5044890329623968 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:20:06 2025 Module time: user time = 15.88 seconds = 0.26 minutes system time = 0.38 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1088.56 seconds = 18.14 minutes system time = 78.67 seconds = 1.31 minutes total time = 150 seconds = 2.50 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:20:07 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.54575701721231 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.45988683633036 SCF energy = -225.50448903296240 One-electron energy = -136.22998297856927 Two-electron energy = 59.81136412648765 Reference energy = -225.50448903296356 *** tstop() called on nod13 at Thu Nov 6 15:20:10 2025 Module time: user time = 4.20 seconds = 0.07 minutes system time = 0.79 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1097.12 seconds = 18.29 minutes system time = 79.60 seconds = 1.33 minutes total time = 154 seconds = 2.57 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.459886836330355 SCF energy (wfn) = -225.504489032962397 Reference energy (file100) = -225.504489032963562 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6063416034644209 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606341603464421 0.000e+00 0.000000 0.000000 0.000000 0.145693 1 -0.589292551356155 1.030e-01 0.017543 0.037843 0.037843 0.148033 2 -0.612080833128639 4.083e-02 0.015964 0.033558 0.033558 0.157061 3 -0.618961663742767 1.689e-02 0.019446 0.040998 0.040998 0.164760 4 -0.618467523362117 3.198e-03 0.019809 0.041591 0.041591 0.164993 5 -0.618679667947820 1.234e-03 0.020012 0.042032 0.042032 0.164924 6 -0.618683496514745 2.584e-04 0.020047 0.042090 0.042090 0.164825 7 -0.618683267559243 6.870e-05 0.020053 0.042112 0.042112 0.164803 8 -0.618684089020191 2.397e-05 0.020056 0.042115 0.042115 0.164798 9 -0.618683893728287 7.934e-06 0.020057 0.042117 0.042117 0.164797 10 -0.618683415757484 3.305e-06 0.020057 0.042118 0.042118 0.164797 11 -0.618683524694954 1.344e-06 0.020057 0.042117 0.042117 0.164797 12 -0.618683398269278 6.448e-07 0.020057 0.042118 0.042118 0.164797 13 -0.618683379594655 2.211e-07 0.020057 0.042118 0.042118 0.164797 14 -0.618683393335314 7.613e-08 0.020057 0.042118 0.042118 0.164797 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0318887383 5 40 0.0316687761 4 27 0.0298398277 2 3 -0.0246884316 2 1 -0.0242183759 4 26 0.0216246585 5 39 0.0199306650 2 0 0.0129773667 8 55 -0.0125870300 5 48 0.0120100049 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238270176 8 8 54 54 -0.0231135468 9 9 40 40 -0.0229222106 2 2 54 54 -0.0228900171 5 5 40 40 -0.0223590820 4 4 40 40 -0.0221572609 3 3 40 40 -0.0219334119 3 3 54 54 -0.0215401895 3 9 40 27 -0.0213370244 9 3 27 40 -0.0213370244 SCF energy (wfn) = -225.504489032962397 Reference energy (file100) = -225.504489032963562 Opposite-spin MP2 correlation energy = -0.445860183716759 Same-spin MP2 correlation energy = -0.160481419747662 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606341603464421 * MP2 total energy = -226.110830636427977 Opposite-spin CCSD correlation energy = -0.483238401973381 Same-spin CCSD correlation energy = -0.135444991361932 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618683393335314 * CCSD total energy = -226.123172426298879 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.459886836330355 SCF energy (wfn) = -225.504489032962397 Reference energy (file100) = -225.504489032963562 CCSD energy (file100) = -0.618683393335314 Total CCSD energy (file100) = -226.123172426298879 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025792917032183 * CCSD(T) total energy = -226.148965343331071 Psi4 stopped on: Thursday, 06 November 2025 03:20PM Psi4 wall time for execution: 0:00:13.42 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -6.084708340172631e-16, 4.9692044328816385, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, 6.084708340172631e-16, -4.9692044328816385, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:20:17 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.969204432882 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.969204432882 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96858 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59016.69277 B = 1716.80173 C = 1668.27154 [MHz] Nuclear repulsion = 67.426290484682852 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282360 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9527968941E-03. Reciprocal condition number of the overlap matrix is 4.2553865322E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63697141569864 -2.23637e+02 0.00000e+00 @RHF iter 1: -225.44360855676479 -1.80664e+00 8.11026e-03 DIIS/ADIIS @RHF iter 2: -225.46159680974310 -1.79883e-02 6.92095e-03 DIIS/ADIIS @RHF iter 3: -225.50389263624231 -4.22958e-02 5.12489e-04 DIIS/ADIIS @RHF iter 4: -225.50422439798507 -3.31762e-04 5.19923e-05 DIIS @RHF iter 5: -225.50422993965765 -5.54167e-06 1.12798e-05 DIIS @RHF iter 6: -225.50423029258727 -3.52930e-07 2.38496e-06 DIIS @RHF iter 7: -225.50423030584702 -1.32598e-08 4.09313e-07 DIIS @RHF iter 8: -225.50423030628218 -4.35165e-10 1.11609e-07 DIIS @RHF iter 9: -225.50423030632703 -4.48495e-11 3.43206e-08 DIIS @RHF iter 10: -225.50423030633274 -5.71276e-12 8.91091e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680103 1Ag -20.680102 2Ag -11.382888 2Bu -11.382888 3Ag -1.517367 3Bu -1.517352 4Ag -0.807930 4Bu -0.807139 5Ag -0.634450 1Au -0.633749 1Bg -0.633416 5Bu -0.632991 6Ag -0.564752 6Bu -0.552344 Virtual: 2Au 0.065370 7Ag 0.076108 7Bu 0.076435 8Bu 0.082787 8Ag 0.088611 2Bg 0.098461 9Ag 0.126724 9Bu 0.160948 3Au 0.164578 10Ag 0.165333 3Bg 0.166413 10Bu 0.186039 11Ag 0.236115 11Bu 0.237921 4Bg 0.248781 4Au 0.256010 12Bu 0.264430 12Ag 0.288692 13Bu 0.333097 13Ag 0.344701 5Au 0.400930 14Ag 0.432398 14Bu 0.486019 5Bg 0.489043 15Bu 0.528182 15Ag 0.545889 16Ag 0.595652 6Au 0.597525 6Bg 0.608231 16Bu 0.626761 17Ag 0.694777 7Bg 0.748120 7Au 0.748842 17Bu 0.754347 18Ag 0.762064 18Bu 0.872561 19Bu 0.926737 19Ag 0.927750 8Au 1.035891 20Bu 1.040210 20Ag 1.042432 8Bg 1.094661 21Ag 1.108911 21Bu 1.133065 9Au 1.205156 9Bg 1.206885 22Ag 1.219413 22Bu 1.227687 23Bu 1.437198 23Ag 1.443618 24Bu 1.631431 10Bg 1.640749 10Au 1.640782 24Ag 1.671450 11Au 1.677495 11Bg 1.682000 25Bu 1.701390 25Ag 1.760494 12Au 1.953555 26Ag 1.959447 12Bg 1.966625 26Bu 2.008956 27Ag 2.104646 27Bu 2.182413 28Ag 2.220653 28Bu 2.235745 29Ag 2.968021 29Bu 2.996864 13Au 3.542298 30Ag 3.555147 13Bg 3.568094 30Bu 3.579610 31Bu 3.670033 14Bg 3.670092 14Au 3.671366 31Ag 3.683568 32Ag 4.015595 32Bu 4.035939 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50423030633274 => Energetics <= Nuclear Repulsion Energy = 67.4262904846828519 One-Electron Energy = -441.0060993617001941 Two-Electron Energy = 148.0755785706845984 Total Energy = -225.5042303063327438 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:20:19 2025 Module time: user time = 14.25 seconds = 0.24 minutes system time = 0.35 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1179.28 seconds = 19.65 minutes system time = 84.22 seconds = 1.40 minutes total time = 163 seconds = 2.72 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:20:21 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.52909746036232 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.42629048468285 SCF energy = -225.50423030633274 One-electron energy = -136.19986692576109 Two-electron energy = 59.79844359510643 Reference energy = -225.50423030633414 *** tstop() called on nod13 at Thu Nov 6 15:20:23 2025 Module time: user time = 3.47 seconds = 0.06 minutes system time = 0.85 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1186.90 seconds = 19.78 minutes system time = 85.25 seconds = 1.42 minutes total time = 167 seconds = 2.78 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.426290484682852 SCF energy (wfn) = -225.504230306332744 Reference energy (file100) = -225.504230306334136 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6066184910513889 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606618491051389 0.000e+00 0.000000 0.000000 0.000000 0.145782 1 -0.589439919912307 1.032e-01 0.017585 0.037939 0.037939 0.148065 2 -0.612277403192610 4.095e-02 0.015994 0.033628 0.033628 0.157093 3 -0.619178046682052 1.693e-02 0.019486 0.041092 0.041092 0.164806 4 -0.618682213928897 3.208e-03 0.019851 0.041688 0.041688 0.165040 5 -0.618895245549043 1.239e-03 0.020056 0.042131 0.042131 0.164970 6 -0.618899027676617 2.593e-04 0.020091 0.042190 0.042190 0.164871 7 -0.618898799576385 6.895e-05 0.020096 0.042212 0.042212 0.164849 8 -0.618899624834516 2.407e-05 0.020099 0.042215 0.042215 0.164844 9 -0.618899428104710 7.972e-06 0.020100 0.042217 0.042217 0.164843 10 -0.618898947578520 3.322e-06 0.020100 0.042218 0.042218 0.164843 11 -0.618899057135986 1.351e-06 0.020100 0.042218 0.042218 0.164843 12 -0.618898929950580 6.492e-07 0.020100 0.042218 0.042218 0.164843 13 -0.618898911014105 2.225e-07 0.020100 0.042218 0.042218 0.164843 14 -0.618898924887928 7.665e-08 0.020100 0.042218 0.042218 0.164843 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0320150922 5 40 0.0317316896 4 27 0.0298840513 2 3 -0.0247078945 2 1 -0.0242636775 4 26 0.0217465182 5 39 0.0200259935 2 0 0.0131494430 8 55 -0.0125216832 5 48 0.0120130988 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238818011 8 8 54 54 -0.0232127925 2 2 54 54 -0.0229871233 9 9 40 40 -0.0228963602 5 5 40 40 -0.0223571096 4 4 40 40 -0.0221548488 3 3 40 40 -0.0219050337 3 3 54 54 -0.0215898491 3 9 40 27 -0.0212998353 9 3 27 40 -0.0212998353 SCF energy (wfn) = -225.504230306332744 Reference energy (file100) = -225.504230306334136 Opposite-spin MP2 correlation energy = -0.446052411932182 Same-spin MP2 correlation energy = -0.160566079119207 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606618491051389 * MP2 total energy = -226.110848797385529 Opposite-spin CCSD correlation energy = -0.483415612704697 Same-spin CCSD correlation energy = -0.135483312183231 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618898924887928 * CCSD total energy = -226.123129231222066 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.426290484682852 SCF energy (wfn) = -225.504230306332744 Reference energy (file100) = -225.504230306334136 CCSD energy (file100) = -0.618898924887928 Total CCSD energy (file100) = -226.123129231222066 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025836160356707 * CCSD(T) total energy = -226.148965391578770 Psi4 stopped on: Thursday, 06 November 2025 03:20PM Psi4 wall time for execution: 0:00:12.92 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.301153267634497, 3.236131676874016, 0.0, -6.084437685889764e-16, 4.968320408906546, 0.0, 1.301153267634497, -3.236131676874016, 0.0, 6.084437685889764e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:20:30 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.301153267634 3.236131676874 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.301153267634 -3.236131676874 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.97213 B = 0.05727 C = 0.05566 [cm^-1] Rotational constants: A = 59122.96425 B = 1717.01622 C = 1668.55887 [MHz] Nuclear repulsion = 67.470277475253283 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282371 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9500014004E-03. Reciprocal condition number of the overlap matrix is 4.2489036538E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.64168199197417 -2.23642e+02 0.00000e+00 @RHF iter 1: -225.44427565219738 -1.80259e+00 8.09545e-03 DIIS/ADIIS @RHF iter 2: -225.46235712269242 -1.80815e-02 6.89295e-03 DIIS/ADIIS @RHF iter 3: -225.50428407540318 -4.19270e-02 5.12032e-04 DIIS/ADIIS @RHF iter 4: -225.50461485041515 -3.30775e-04 5.17041e-05 DIIS @RHF iter 5: -225.50462032375097 -5.47334e-06 1.12052e-05 DIIS @RHF iter 6: -225.50462067076296 -3.47012e-07 2.34735e-06 DIIS @RHF iter 7: -225.50462068371152 -1.29486e-08 3.99683e-07 DIIS @RHF iter 8: -225.50462068413617 -4.24649e-10 1.09547e-07 DIIS @RHF iter 9: -225.50462068418014 -4.39684e-11 3.43956e-08 DIIS @RHF iter 10: -225.50462068418602 -5.88329e-12 8.76118e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680050 1Ag -20.680049 2Ag -11.382395 2Bu -11.382395 3Ag -1.518126 3Bu -1.518111 4Ag -0.808000 4Bu -0.807217 5Ag -0.634902 1Au -0.634204 1Bg -0.633872 5Bu -0.633448 6Ag -0.564613 6Bu -0.552198 Virtual: 2Au 0.065496 7Ag 0.076158 7Bu 0.076470 8Bu 0.082805 8Ag 0.088789 2Bg 0.098614 9Ag 0.126766 9Bu 0.161266 3Au 0.164903 10Ag 0.165510 3Bg 0.166685 10Bu 0.186109 11Ag 0.236189 11Bu 0.237995 4Bg 0.248829 4Au 0.256015 12Bu 0.264438 12Ag 0.288678 13Bu 0.333118 13Ag 0.344682 5Au 0.401013 14Ag 0.432493 14Bu 0.486084 5Bg 0.489066 15Bu 0.528415 15Ag 0.546130 16Ag 0.595791 6Au 0.597757 6Bg 0.608468 16Bu 0.626847 17Ag 0.694912 7Bg 0.747995 7Au 0.748717 17Bu 0.754354 18Ag 0.761945 18Bu 0.872631 19Bu 0.927922 19Ag 0.928970 8Au 1.035944 20Bu 1.040527 20Ag 1.042630 8Bg 1.094772 21Ag 1.109220 21Bu 1.133212 9Au 1.205398 9Bg 1.207122 22Ag 1.219684 22Bu 1.227901 23Bu 1.437093 23Ag 1.443467 24Bu 1.632097 10Au 1.641060 10Bg 1.641470 24Ag 1.671625 11Au 1.678241 11Bg 1.682227 25Bu 1.701569 25Ag 1.761229 12Au 1.953994 26Ag 1.959845 12Bg 1.967084 26Bu 2.009553 27Ag 2.106248 27Bu 2.185031 28Ag 2.222293 28Bu 2.236755 29Ag 2.969548 29Bu 2.998067 13Au 3.542232 30Ag 3.555106 13Bg 3.568081 30Bu 3.579621 31Bu 3.670104 14Bg 3.670134 14Au 3.671383 31Ag 3.683548 32Ag 4.017265 32Bu 4.037608 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50462068418602 => Energetics <= Nuclear Repulsion Energy = 67.4702774752532832 One-Electron Energy = -441.0906380932138404 Two-Electron Energy = 148.1157399337745346 Total Energy = -225.5046206841860226 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:20:32 2025 Module time: user time = 12.35 seconds = 0.21 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1262.28 seconds = 21.04 minutes system time = 90.64 seconds = 1.51 minutes total time = 176 seconds = 2.93 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:20:33 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.55097966192793 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.47027747525328 SCF energy = -225.50462068418602 One-electron energy = -136.23845547782628 Two-electron energy = 59.81453698031343 Reference energy = -225.50462068418750 *** tstop() called on nod13 at Thu Nov 6 15:20:35 2025 Module time: user time = 3.03 seconds = 0.05 minutes system time = 0.75 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1268.83 seconds = 21.15 minutes system time = 91.54 seconds = 1.53 minutes total time = 179 seconds = 2.98 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.470277475253283 SCF energy (wfn) = -225.504620684186023 Reference energy (file100) = -225.504620684187501 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6061987130419085 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606198713041909 0.000e+00 0.000000 0.000000 0.000000 0.145647 1 -0.589216162573189 1.029e-01 0.017522 0.037792 0.037792 0.148018 2 -0.611979234385451 4.077e-02 0.015949 0.033521 0.033521 0.157045 3 -0.618849974447825 1.687e-02 0.019425 0.040949 0.040949 0.164737 4 -0.618356701554836 3.193e-03 0.019787 0.041540 0.041540 0.164969 5 -0.618568393196887 1.231e-03 0.019990 0.041979 0.041979 0.164900 6 -0.618572242794981 2.579e-04 0.020025 0.042037 0.042037 0.164802 7 -0.618572014119644 6.856e-05 0.020030 0.042059 0.042059 0.164780 8 -0.618572833496675 2.392e-05 0.020033 0.042062 0.042062 0.164775 9 -0.618572638646995 7.912e-06 0.020034 0.042065 0.042065 0.164774 10 -0.618572162204335 3.295e-06 0.020034 0.042065 0.042065 0.164774 11 -0.618572270778676 1.339e-06 0.020034 0.042065 0.042065 0.164774 12 -0.618572144791884 6.424e-07 0.020034 0.042065 0.042065 0.164774 13 -0.618572126243088 2.204e-07 0.020034 0.042065 0.042065 0.164774 14 -0.618572139916790 7.586e-08 0.020034 0.042065 0.042065 0.164774 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0318105452 5 40 0.0316353357 4 27 0.0298189757 2 3 -0.0246816300 2 1 -0.0241989338 4 26 0.0215613768 5 39 0.0198815640 2 0 0.0128722766 8 55 -0.0126557672 5 48 0.0120060187 Largest TIjAb Amplitudes: 9 9 54 54 -0.0237775809 8 8 54 54 -0.0230409792 9 9 40 40 -0.0229343663 2 2 54 54 -0.0228177115 5 5 40 40 -0.0223582540 4 4 40 40 -0.0221557816 3 3 40 40 -0.0219472189 3 3 54 54 -0.0214973214 3 9 40 27 -0.0213572590 9 3 27 40 -0.0213572590 SCF energy (wfn) = -225.504620684186023 Reference energy (file100) = -225.504620684187501 Opposite-spin MP2 correlation energy = -0.445761068652625 Same-spin MP2 correlation energy = -0.160437644389283 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606198713041909 * MP2 total energy = -226.110819397229420 Opposite-spin CCSD correlation energy = -0.483147101463767 Same-spin CCSD correlation energy = -0.135425038453023 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618572139916790 * CCSD total energy = -226.123192824104279 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.470277475253283 SCF energy (wfn) = -225.504620684186023 Reference energy (file100) = -225.504620684187501 CCSD energy (file100) = -0.618572139916790 Total CCSD energy (file100) = -226.123192824104279 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025770638567003 * CCSD(T) total energy = -226.148963462671304 Psi4 stopped on: Thursday, 06 November 2025 03:20PM Psi4 wall time for execution: 0:00:08.82 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.303194509086816, 3.234090435421696, 0.0, -6.084437685889764e-16, 4.968320408906546, 0.0, 1.303194509086816, -3.234090435421696, 0.0, 6.084437685889764e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:20:39 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303194509087 3.234090435422 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.303194509087 -3.234090435422 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96541 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 58921.42207 B = 1717.49630 C = 1668.85108 [MHz] Nuclear repulsion = 67.415930061223094 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9538067987E-03. Reciprocal condition number of the overlap matrix is 4.2577184730E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63538657113389 -2.23635e+02 0.00000e+00 @RHF iter 1: -225.44337746632181 -1.80799e+00 8.11534e-03 DIIS/ADIIS @RHF iter 2: -225.46133528210760 -1.79578e-02 6.93048e-03 DIIS/ADIIS @RHF iter 3: -225.50375703052924 -4.24217e-02 5.12640e-04 DIIS/ADIIS @RHF iter 4: -225.50408913897613 -3.32108e-04 5.20910e-05 DIIS @RHF iter 5: -225.50409470441403 -5.56544e-06 1.13060e-05 DIIS @RHF iter 6: -225.50409505944833 -3.55034e-07 2.39819e-06 DIIS @RHF iter 7: -225.50409507282018 -1.33718e-08 4.12835e-07 DIIS @RHF iter 8: -225.50409507326020 -4.40025e-10 1.12395e-07 DIIS @RHF iter 9: -225.50409507330497 -4.47642e-11 3.42881e-08 DIIS @RHF iter 10: -225.50409507331045 -5.48539e-12 8.94869e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680124 1Ag -20.680122 2Ag -11.383056 2Bu -11.383056 3Ag -1.517112 3Bu -1.517097 4Ag -0.807908 4Bu -0.807115 5Ag -0.634302 1Au -0.633597 1Bg -0.633263 5Bu -0.632837 6Ag -0.564801 6Bu -0.552395 Virtual: 2Au 0.065329 7Ag 0.076089 7Bu 0.076425 8Bu 0.082789 8Ag 0.088545 2Bg 0.098402 9Ag 0.126707 9Bu 0.160853 3Au 0.164466 10Ag 0.165268 3Bg 0.166324 10Bu 0.185983 11Ag 0.236062 11Bu 0.237939 4Bg 0.248734 4Au 0.256021 12Bu 0.264397 12Ag 0.288714 13Bu 0.333079 13Ag 0.344703 5Au 0.400869 14Ag 0.432390 14Bu 0.486059 5Bg 0.489102 15Bu 0.528123 15Ag 0.545751 16Ag 0.595795 6Au 0.597489 6Bg 0.608097 16Bu 0.626654 17Ag 0.694661 7Bg 0.748176 7Au 0.748870 17Bu 0.754291 18Ag 0.762087 18Bu 0.872646 19Bu 0.926341 19Ag 0.927319 8Au 1.035859 20Bu 1.040116 20Ag 1.042380 8Bg 1.094653 21Ag 1.108819 21Bu 1.133079 9Au 1.205079 9Bg 1.206790 22Ag 1.219328 22Bu 1.227659 23Bu 1.437232 23Ag 1.443653 24Bu 1.631132 10Bg 1.640501 10Au 1.640689 24Ag 1.671418 11Au 1.677255 11Bg 1.681919 25Bu 1.701302 25Ag 1.760393 12Au 1.953395 26Ag 1.959300 12Bg 1.966482 26Bu 2.008803 27Ag 2.104057 27Bu 2.181660 28Ag 2.220096 28Bu 2.235352 29Ag 2.967498 29Bu 2.996476 13Au 3.542314 30Ag 3.555164 13Bg 3.568110 30Bu 3.579643 31Bu 3.669993 14Bg 3.670069 14Au 3.671362 31Ag 3.683577 32Ag 4.015062 32Bu 4.035344 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50409507331045 => Energetics <= Nuclear Repulsion Energy = 67.4159300612230936 One-Electron Energy = -440.9864775645921782 Two-Electron Energy = 148.0664524300586322 Total Energy = -225.5040950733104523 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:20:41 2025 Module time: user time = 13.90 seconds = 0.23 minutes system time = 0.33 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1319.69 seconds = 21.99 minutes system time = 94.47 seconds = 1.57 minutes total time = 185 seconds = 3.08 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:20:42 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.52388994373086 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.41593006122309 SCF energy = -225.50409507331045 One-electron energy = -136.19141444300516 Two-electron energy = 59.79527925220081 Reference energy = -225.50409507331213 *** tstop() called on nod13 at Thu Nov 6 15:20:44 2025 Module time: user time = 3.23 seconds = 0.05 minutes system time = 0.72 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1326.44 seconds = 22.11 minutes system time = 95.28 seconds = 1.59 minutes total time = 188 seconds = 3.13 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.415930061223094 SCF energy (wfn) = -225.504095073310452 Reference energy (file100) = -225.504095073312129 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6067614471574020 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606761447157402 0.000e+00 0.000000 0.000000 0.000000 0.145828 1 -0.589516148303280 1.033e-01 0.017607 0.037990 0.037990 0.148080 2 -0.612378962676158 4.101e-02 0.016010 0.033665 0.033665 0.157109 3 -0.619289710878119 1.695e-02 0.019507 0.041141 0.041141 0.164829 4 -0.618793009594552 3.213e-03 0.019873 0.041739 0.041739 0.165063 5 -0.619006496804285 1.241e-03 0.020078 0.042184 0.042184 0.164993 6 -0.619010257266767 2.598e-04 0.020113 0.042242 0.042242 0.164894 7 -0.619010028825652 6.909e-05 0.020119 0.042264 0.042264 0.164872 8 -0.619010856181670 2.412e-05 0.020122 0.042268 0.042268 0.164867 9 -0.619010659001045 7.994e-06 0.020123 0.042270 0.042270 0.164866 10 -0.619010176931418 3.332e-06 0.020123 0.042270 0.042270 0.164866 11 -0.619010286850646 1.356e-06 0.020123 0.042270 0.042270 0.164866 12 -0.619010159225369 6.517e-07 0.020123 0.042270 0.042270 0.164866 13 -0.619010140160855 2.232e-07 0.020123 0.042270 0.042270 0.164866 14 -0.619010154102793 7.693e-08 0.020123 0.042270 0.042270 0.164866 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0320924761 5 40 0.0317650117 4 27 0.0299046266 2 3 -0.0247145005 2 1 -0.0242811932 4 26 0.0218101690 5 39 0.0200754083 2 0 0.0132571238 8 55 -0.0124533448 5 48 0.0120169747 Largest TIjAb Amplitudes: 9 9 54 54 -0.0239297317 8 8 54 54 -0.0232838857 2 2 54 54 -0.0230579507 9 9 40 40 -0.0228839300 5 5 40 40 -0.0223576134 4 4 40 40 -0.0221560042 3 3 40 40 -0.0218909637 3 3 54 54 -0.0216313962 3 9 40 27 -0.0212792964 9 3 27 40 -0.0212792964 SCF energy (wfn) = -225.504095073310452 Reference energy (file100) = -225.504095073312129 Opposite-spin MP2 correlation energy = -0.446151557587530 Same-spin MP2 correlation energy = -0.160609889569872 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606761447157402 * MP2 total energy = -226.110856520469525 Opposite-spin CCSD correlation energy = -0.483506891477225 Same-spin CCSD correlation energy = -0.135503262625568 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.619010154102793 * CCSD total energy = -226.123105227414925 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.415930061223094 SCF energy (wfn) = -225.504095073310452 Reference energy (file100) = -225.504095073312129 CCSD energy (file100) = -0.619010154102793 Total CCSD energy (file100) = -226.123105227414925 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025858492420907 * CCSD(T) total energy = -226.148963719835820 Psi4 stopped on: Thursday, 06 November 2025 03:20PM Psi4 wall time for execution: 0:00:09.58 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.301153267634497, 3.235111056147856, 0.0, 0.0008840239750918077, 4.968320408906546, 0.0, 1.301153267634497, -3.235111056147856, 0.0, -0.0008840239750918077, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:20:48 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.301153267634 3.235111056148 0.000000000000 12.000000000000 O 0.000884023975 4.968320408907 0.000000000000 15.994914619570 C 1.301153267634 -3.235111056148 0.000000000000 12.000000000000 O -0.000884023975 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.97003 B = 0.05728 C = 0.05567 [cm^-1] Rotational constants: A = 59059.94968 B = 1717.32838 C = 1668.80339 [MHz] Nuclear repulsion = 67.445740006760516 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9516060209E-03. Reciprocal condition number of the overlap matrix is 4.2524537299E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63871987503370 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44385316539746 -1.80513e+00 8.10485e-03 DIIS/ADIIS @RHF iter 2: -225.46187763000319 -1.80245e-02 6.91068e-03 DIIS/ADIIS @RHF iter 3: -225.50403795989934 -4.21603e-02 5.12347e-04 DIIS/ADIIS @RHF iter 4: -225.50436942736943 -3.31467e-04 5.18889e-05 DIIS @RHF iter 5: -225.50437494511033 -5.51774e-06 1.12535e-05 DIIS @RHF iter 6: -225.50437529595047 -3.50840e-07 2.37119e-06 DIIS @RHF iter 7: -225.50437530909790 -1.31474e-08 4.05792e-07 DIIS @RHF iter 8: -225.50437530952968 -4.31783e-10 1.10894e-07 DIIS @RHF iter 9: -225.50437530957410 -4.44231e-11 3.43689e-08 DIIS @RHF iter 10: -225.50437530957979 -5.68434e-12 8.85610e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680084 1Ag -20.680083 2Ag -11.382706 2Bu -11.382705 3Ag -1.517647 3Bu -1.517632 4Ag -0.807956 4Bu -0.807167 5Ag -0.634618 1Au -0.633917 1Bg -0.633584 5Bu -0.633159 6Ag -0.564708 6Bu -0.552284 Virtual: 2Au 0.065416 7Ag 0.076124 7Bu 0.076447 8Bu 0.082795 8Ag 0.088684 2Bg 0.098522 9Ag 0.126748 9Bu 0.161068 3Au 0.164697 10Ag 0.165390 3Bg 0.166513 10Bu 0.186075 11Ag 0.236142 11Bu 0.237958 4Bg 0.248795 4Au 0.256017 12Bu 0.264432 12Ag 0.288697 13Bu 0.333096 13Ag 0.344699 5Au 0.400955 14Ag 0.432463 14Bu 0.486043 5Bg 0.489073 15Bu 0.528275 15Ag 0.545993 16Ag 0.595742 6Au 0.597622 6Bg 0.608325 16Bu 0.626779 17Ag 0.694826 7Bg 0.748081 7Au 0.748794 17Bu 0.754367 18Ag 0.762027 18Bu 0.872704 19Bu 0.927180 19Ag 0.928204 8Au 1.035909 20Bu 1.040318 20Ag 1.042503 8Bg 1.094732 21Ag 1.109065 21Bu 1.133185 9Au 1.205247 9Bg 1.206973 22Ag 1.219516 22Bu 1.227800 23Bu 1.437151 23Ag 1.443567 24Bu 1.631685 10Au 1.640895 10Bg 1.641002 24Ag 1.671544 11Au 1.677790 11Bg 1.682092 25Bu 1.701442 25Ag 1.760844 12Au 1.953713 26Ag 1.959633 12Bg 1.966803 26Bu 2.009187 27Ag 2.105255 27Bu 2.183406 28Ag 2.221274 28Bu 2.236139 29Ag 2.968592 29Bu 2.997323 13Au 3.542272 30Ag 3.555143 13Bg 3.568103 30Bu 3.579631 31Bu 3.670056 14Bg 3.670105 14Au 3.671375 31Ag 3.683569 32Ag 4.016224 32Bu 4.036561 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50437530957979 => Energetics <= Nuclear Repulsion Energy = 67.4457400067605164 One-Electron Energy = -441.0437303655920687 Two-Electron Energy = 148.0936150492517811 Total Energy = -225.5043753095797854 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:20:50 2025 Module time: user time = 12.92 seconds = 0.22 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1382.03 seconds = 23.03 minutes system time = 98.55 seconds = 1.64 minutes total time = 194 seconds = 3.23 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2350419 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:20:51 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53878439067674 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.44574000676052 SCF energy = -225.50437530957979 One-electron energy = -136.21731655883599 Two-electron energy = 59.80598563317134 Reference energy = -225.50437530958089 *** tstop() called on nod13 at Thu Nov 6 15:20:53 2025 Module time: user time = 3.07 seconds = 0.05 minutes system time = 0.72 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1388.83 seconds = 23.15 minutes system time = 99.35 seconds = 1.66 minutes total time = 197 seconds = 3.28 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.445740006760516 SCF energy (wfn) = -225.504375309579785 Reference energy (file100) = -225.504375309580894 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064642256451295 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606464225645129 0.000e+00 0.000000 0.000000 0.000000 0.145732 1 -0.589357967452503 1.031e-01 0.017562 0.037886 0.037886 0.148048 2 -0.612167936076879 4.088e-02 0.015977 0.033589 0.033589 0.157076 3 -0.619057529943779 1.691e-02 0.019464 0.041040 0.041040 0.164781 4 -0.618562643290915 3.202e-03 0.019827 0.041634 0.041634 0.165015 5 -0.618775178053947 1.236e-03 0.020031 0.042076 0.042076 0.164945 6 -0.618778987027711 2.588e-04 0.020066 0.042134 0.042134 0.164847 7 -0.618778757807035 6.882e-05 0.020072 0.042156 0.042156 0.164825 8 -0.618779580991777 2.402e-05 0.020075 0.042159 0.042159 0.164820 9 -0.618779385233995 7.952e-06 0.020076 0.042161 0.042161 0.164819 10 -0.618778906010092 3.313e-06 0.020076 0.042162 0.042162 0.164819 11 -0.618779015246458 1.347e-06 0.020076 0.042162 0.042162 0.164819 12 -0.618778888454886 6.470e-07 0.020076 0.042162 0.042162 0.164819 13 -0.618778869661671 2.218e-07 0.020076 0.042162 0.042162 0.164819 14 -0.618778883463604 7.637e-08 0.020076 0.042162 0.042162 0.164819 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319364965 5 40 0.0316955094 4 27 0.0298603702 2 3 -0.0246964060 2 1 -0.0242412593 4 26 0.0216770110 5 39 0.0199738801 2 0 0.0130490761 8 55 -0.0125773221 5 48 0.0120106472 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238401218 8 8 54 54 -0.0231448413 2 2 54 54 -0.0229203137 9 9 40 40 -0.0229100916 5 5 40 40 -0.0223567589 4 4 40 40 -0.0221542700 3 3 40 40 -0.0219194006 3 3 54 54 -0.0215511519 3 9 40 27 -0.0213210945 9 3 27 40 -0.0213210945 SCF energy (wfn) = -225.504375309579785 Reference energy (file100) = -225.504375309580894 Opposite-spin MP2 correlation energy = -0.445945267007010 Same-spin MP2 correlation energy = -0.160518958638119 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606464225645129 * MP2 total energy = -226.110839535226035 Opposite-spin CCSD correlation energy = -0.483316787390154 Same-spin CCSD correlation energy = -0.135462096073450 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618778883463604 * CCSD total energy = -226.123154193044485 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.445740006760516 SCF energy (wfn) = -225.504375309579785 Reference energy (file100) = -225.504375309580894 CCSD energy (file100) = -0.618778883463604 Total CCSD energy (file100) = -226.123154193044485 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025812070860616 * CCSD(T) total energy = -226.148966263905123 Psi4 stopped on: Thursday, 06 November 2025 03:20PM Psi4 wall time for execution: 0:00:10.00 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.303194509086816, 3.235111056147856, 0.0, -0.0008840239750930247, 4.968320408906546, 0.0, 1.303194509086816, -3.235111056147856, 0.0, 0.0008840239750930247, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:20:58 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303194509087 3.235111056148 0.000000000000 12.000000000000 O -0.000884023975 4.968320408907 0.000000000000 15.994914619570 C 1.303194509087 -3.235111056148 0.000000000000 12.000000000000 O 0.000884023975 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96750 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58984.23389 B = 1717.18400 C = 1668.60654 [MHz] Nuclear repulsion = 67.440428887839445 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9521979150E-03. Reciprocal condition number of the overlap matrix is 4.2541582416E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63834660569640 -2.23638e+02 0.00000e+00 @RHF iter 1: -225.44380566182303 -1.80546e+00 8.10590e-03 DIIS/ADIIS @RHF iter 2: -225.46182117396484 -1.80155e-02 6.91268e-03 DIIS/ADIIS @RHF iter 3: -225.50400790334123 -4.21867e-02 5.12322e-04 DIIS/ADIIS @RHF iter 4: -225.50433931537373 -3.31412e-04 5.19035e-05 DIIS @RHF iter 5: -225.50434483566988 -5.52030e-06 1.12575e-05 DIIS @RHF iter 6: -225.50434518682857 -3.51159e-07 2.37389e-06 DIIS @RHF iter 7: -225.50434519999652 -1.31679e-08 4.06414e-07 DIIS @RHF iter 8: -225.50434520042842 -4.31896e-10 1.10953e-07 DIIS @RHF iter 9: -225.50434520047276 -4.43379e-11 3.43178e-08 DIIS @RHF iter 10: -225.50434520047844 -5.68434e-12 8.85538e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680090 1Ag -20.680089 2Ag -11.382746 2Bu -11.382745 3Ag -1.517591 3Bu -1.517576 4Ag -0.807952 4Bu -0.807164 5Ag -0.634586 1Au -0.633884 1Bg -0.633551 5Bu -0.633125 6Ag -0.564707 6Bu -0.552309 Virtual: 2Au 0.065410 7Ag 0.076124 7Bu 0.076448 8Bu 0.082799 8Ag 0.088650 2Bg 0.098494 9Ag 0.126726 9Bu 0.161051 3Au 0.164673 10Ag 0.165388 3Bg 0.166494 10Bu 0.186017 11Ag 0.236110 11Bu 0.237975 4Bg 0.248768 4Au 0.256020 12Bu 0.264403 12Ag 0.288695 13Bu 0.333101 13Ag 0.344687 5Au 0.400928 14Ag 0.432420 14Bu 0.486100 5Bg 0.489096 15Bu 0.528264 15Ag 0.545888 16Ag 0.595844 6Au 0.597624 6Bg 0.608240 16Bu 0.626723 17Ag 0.694747 7Bg 0.748089 7Au 0.748794 17Bu 0.754278 18Ag 0.762006 18Bu 0.872575 19Bu 0.927082 19Ag 0.928087 8Au 1.035894 20Bu 1.040321 20Ag 1.042505 8Bg 1.094693 21Ag 1.108971 21Bu 1.133106 9Au 1.205230 9Bg 1.206939 22Ag 1.219495 22Bu 1.227758 23Bu 1.437173 23Ag 1.443553 24Bu 1.631546 10Au 1.640854 10Bg 1.640969 24Ag 1.671499 11Au 1.677705 11Bg 1.682052 25Bu 1.701428 25Ag 1.760778 12Au 1.953676 26Ag 1.959512 12Bg 1.966763 26Bu 2.009168 27Ag 2.105056 27Bu 2.183280 28Ag 2.221103 28Bu 2.235968 29Ag 2.968449 29Bu 2.997215 13Au 3.542274 30Ag 3.555127 13Bg 3.568088 30Bu 3.579633 31Bu 3.670041 14Bg 3.670097 14Au 3.671370 31Ag 3.683556 32Ag 4.016101 32Bu 4.036390 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50434520047844 => Energetics <= Nuclear Repulsion Energy = 67.4404288878394453 One-Electron Energy = -441.0333199722007294 Two-Electron Energy = 148.0885458838828299 Total Energy = -225.5043452004784399 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:21:00 2025 Module time: user time = 12.24 seconds = 0.20 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1448.69 seconds = 24.14 minutes system time = 103.00 seconds = 1.72 minutes total time = 204 seconds = 3.40 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2350419 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:21:01 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53606589114548 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.44042888783945 SCF energy = -225.50434520047844 One-electron energy = -136.21252784194536 Two-electron energy = 59.80381964477098 Reference energy = -225.50434520048043 *** tstop() called on nod13 at Thu Nov 6 15:21:03 2025 Module time: user time = 2.86 seconds = 0.05 minutes system time = 0.59 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1455.04 seconds = 24.25 minutes system time = 103.71 seconds = 1.73 minutes total time = 207 seconds = 3.45 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.440428887839445 SCF energy (wfn) = -225.504345200478440 Reference energy (file100) = -225.504345200480429 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064958160676064 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606495816067606 0.000e+00 0.000000 0.000000 0.000000 0.145743 1 -0.589374538108220 1.031e-01 0.017567 0.037896 0.037896 0.148050 2 -0.612190290520998 4.090e-02 0.015981 0.033597 0.033597 0.157078 3 -0.619082163943105 1.692e-02 0.019468 0.041050 0.041050 0.164784 4 -0.618587077956595 3.204e-03 0.019832 0.041645 0.041645 0.165017 5 -0.618799718449889 1.236e-03 0.020036 0.042087 0.042087 0.164948 6 -0.618803520384728 2.589e-04 0.020072 0.042145 0.042145 0.164849 7 -0.618803292564824 6.883e-05 0.020077 0.042167 0.042167 0.164827 8 -0.618804116094789 2.402e-05 0.020080 0.042171 0.042171 0.164822 9 -0.618803919834776 7.954e-06 0.020081 0.042173 0.042173 0.164822 10 -0.618803440566043 3.313e-06 0.020081 0.042174 0.042174 0.164821 11 -0.618803549825210 1.348e-06 0.020081 0.042173 0.042173 0.164822 12 -0.618803423005903 6.471e-07 0.020081 0.042173 0.042173 0.164821 13 -0.618803404188752 2.218e-07 0.020081 0.042173 0.042173 0.164821 14 -0.618803418000917 7.641e-08 0.020081 0.042173 0.042173 0.164821 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319675335 5 40 0.0317049807 4 27 0.0298636100 2 3 -0.0246999726 2 1 -0.0242412283 4 26 0.0216940202 5 39 0.0199826719 2 0 0.0130770650 8 55 -0.0125311243 5 48 0.0120125252 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238690953 8 8 54 54 -0.0231818954 2 2 54 54 -0.0229572244 9 9 40 40 -0.0229085573 5 5 40 40 -0.0223595188 4 4 40 40 -0.0221579248 3 3 40 40 -0.0219191204 3 3 54 54 -0.0215792488 3 9 40 27 -0.0213158772 9 3 27 40 -0.0213158772 SCF energy (wfn) = -225.504345200478440 Reference energy (file100) = -225.504345200480429 Opposite-spin MP2 correlation energy = -0.445967296681199 Same-spin MP2 correlation energy = -0.160528519386407 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606495816067606 * MP2 total energy = -226.110841016548022 Opposite-spin CCSD correlation energy = -0.483337213960901 Same-spin CCSD correlation energy = -0.135466204040017 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618803418000917 * CCSD total energy = -226.123148618481338 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.440428887839445 SCF energy (wfn) = -225.504345200478440 Reference energy (file100) = -225.504345200480429 CCSD energy (file100) = -0.618803418000917 Total CCSD energy (file100) = -226.123148618481338 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025816984734722 * CCSD(T) total energy = -226.148965603216055 Psi4 stopped on: Thursday, 06 November 2025 03:21PM Psi4 wall time for execution: 0:00:09.45 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.236131676874016, 0.0, 0.0008840239750918077, 4.968320408906546, 0.0, 1.3021738883606564, -3.236131676874016, 0.0, -0.0008840239750918077, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:21:08 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236131676874 0.000000000000 12.000000000000 O 0.000884023975 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.236131676874 0.000000000000 12.000000000000 O -0.000884023975 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96728 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 58977.50571 B = 1717.03500 C = 1668.46046 [MHz] Nuclear repulsion = 67.446287947014724 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282371 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9518823144E-03. Reciprocal condition number of the overlap matrix is 4.2534645321E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63914821586212 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44392283594948 -1.80477e+00 8.10330e-03 DIIS/ADIIS @RHF iter 2: -225.46195325696658 -1.80304e-02 6.90779e-03 DIIS/ADIIS @RHF iter 3: -225.50407552861469 -4.21223e-02 5.12214e-04 DIIS/ADIIS @RHF iter 4: -225.50440670280506 -3.31174e-04 5.18501e-05 DIIS @RHF iter 5: -225.50441220991792 -5.50711e-06 1.12436e-05 DIIS @RHF iter 6: -225.50441255997634 -3.50058e-07 2.36727e-06 DIIS @RHF iter 7: -225.50441257308788 -1.31115e-08 4.04663e-07 DIIS @RHF iter 8: -225.50441257351758 -4.29708e-10 1.10535e-07 DIIS @RHF iter 9: -225.50441257356184 -4.42526e-11 3.43086e-08 DIIS @RHF iter 10: -225.50441257356763 -5.79803e-12 8.82549e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680081 1Ag -20.680080 2Ag -11.382662 2Bu -11.382662 3Ag -1.517722 3Bu -1.517707 4Ag -0.807964 4Bu -0.807179 5Ag -0.634663 1Au -0.633962 1Bg -0.633630 5Bu -0.633204 6Ag -0.564677 6Bu -0.552291 Virtual: 2Au 0.065433 7Ag 0.076136 7Bu 0.076455 8Bu 0.082803 8Ag 0.088671 2Bg 0.098513 9Ag 0.126724 9Bu 0.161108 3Au 0.164729 10Ag 0.165425 3Bg 0.166542 10Bu 0.186007 11Ag 0.236113 11Bu 0.237992 4Bg 0.248769 4Au 0.256020 12Bu 0.264394 12Ag 0.288688 13Bu 0.333109 13Ag 0.344677 5Au 0.400937 14Ag 0.432414 14Bu 0.486133 5Bg 0.489102 15Bu 0.528304 15Ag 0.545895 16Ag 0.595896 6Au 0.597667 6Bg 0.608255 16Bu 0.626725 17Ag 0.694746 7Bg 0.748065 7Au 0.748770 17Bu 0.754243 18Ag 0.761973 18Bu 0.872506 19Bu 0.927282 19Ag 0.928288 8Au 1.035899 20Bu 1.040388 20Ag 1.042546 8Bg 1.094691 21Ag 1.108987 21Bu 1.133087 9Au 1.205272 9Bg 1.206974 22Ag 1.219540 22Bu 1.227775 23Bu 1.437163 23Ag 1.443516 24Bu 1.631627 10Au 1.640891 10Bg 1.641105 24Ag 1.671508 11Au 1.677817 11Bg 1.682081 25Bu 1.701463 25Ag 1.760875 12Au 1.953751 26Ag 1.959537 12Bg 1.966837 26Bu 2.009276 27Ag 2.105300 27Bu 2.183747 28Ag 2.221361 28Bu 2.236102 29Ag 2.968699 29Bu 2.997411 13Au 3.542262 30Ag 3.555110 13Bg 3.568075 30Bu 3.579630 31Bu 3.670050 14Bg 3.670103 14Au 3.671370 31Ag 3.683545 32Ag 4.016386 32Bu 4.036661 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50441257356763 => Energetics <= Nuclear Repulsion Energy = 67.4462879470147243 One-Electron Energy = -441.0444315311618766 Two-Electron Energy = 148.0937310105794893 Total Energy = -225.5044125735676346 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:21:10 2025 Module time: user time = 12.29 seconds = 0.20 minutes system time = 0.32 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1513.73 seconds = 25.23 minutes system time = 107.50 seconds = 1.79 minutes total time = 214 seconds = 3.57 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2350419 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:21:11 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53895022025924 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.44628794701472 SCF energy = -225.50441257356763 One-electron energy = -136.21750165327700 Two-electron energy = 59.80575135295256 Reference energy = -225.50441257356897 *** tstop() called on nod13 at Thu Nov 6 15:21:12 2025 Module time: user time = 2.80 seconds = 0.05 minutes system time = 0.57 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1520.01 seconds = 25.33 minutes system time = 108.18 seconds = 1.80 minutes total time = 216 seconds = 3.60 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.446287947014724 SCF energy (wfn) = -225.504412573567635 Reference energy (file100) = -225.504412573568970 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064232667233658 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606423266723366 0.000e+00 0.000000 0.000000 0.000000 0.145720 1 -0.589335721343255 1.031e-01 0.017556 0.037871 0.037871 0.148040 2 -0.612138710954715 4.087e-02 0.015973 0.033578 0.033578 0.157068 3 -0.619025443659848 1.691e-02 0.019458 0.041026 0.041026 0.164771 4 -0.618530796184371 3.201e-03 0.019821 0.041620 0.041620 0.165004 5 -0.618743207746965 1.235e-03 0.020025 0.042061 0.042061 0.164935 6 -0.618747020127517 2.587e-04 0.020060 0.042119 0.042119 0.164836 7 -0.618746792978062 6.875e-05 0.020066 0.042141 0.042141 0.164814 8 -0.618747615427811 2.400e-05 0.020069 0.042144 0.042144 0.164809 9 -0.618747419279811 7.942e-06 0.020070 0.042147 0.042147 0.164808 10 -0.618746940873686 3.308e-06 0.020070 0.042147 0.042147 0.164808 11 -0.618747049932665 1.345e-06 0.020070 0.042147 0.042147 0.164808 12 -0.618746923357187 6.457e-07 0.020070 0.042147 0.042147 0.164808 13 -0.618746904608992 2.214e-07 0.020070 0.042147 0.042147 0.164808 14 -0.618746918384151 7.627e-08 0.020070 0.042147 0.042147 0.164808 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319389266 5 40 0.0316893709 4 27 0.0298517621 2 3 -0.0246965947 2 1 -0.0242282615 4 26 0.0216635009 5 39 0.0199566270 2 0 0.0130306880 8 55 -0.0125395158 5 48 0.0120117466 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238598755 8 8 54 54 -0.0231624900 2 2 54 54 -0.0229381667 9 9 40 40 -0.0229157130 5 5 40 40 -0.0223610135 4 4 40 40 -0.0221597383 3 3 40 40 -0.0219278281 3 3 54 54 -0.0215724260 3 9 40 27 -0.0213254917 9 3 27 40 -0.0213254917 SCF energy (wfn) = -225.504412573567635 Reference energy (file100) = -225.504412573568970 Opposite-spin MP2 correlation energy = -0.445917008454136 Same-spin MP2 correlation energy = -0.160506258269230 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606423266723366 * MP2 total energy = -226.110835840292339 Opposite-spin CCSD correlation energy = -0.483290943303423 Same-spin CCSD correlation energy = -0.135455975080728 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618746918384151 * CCSD total energy = -226.123159491953118 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.446287947014724 SCF energy (wfn) = -225.504412573567635 Reference energy (file100) = -225.504412573568970 CCSD energy (file100) = -0.618746918384151 Total CCSD energy (file100) = -226.123159491953118 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025805650235176 * CCSD(T) total energy = -226.148965142188302 Psi4 stopped on: Thursday, 06 November 2025 03:21PM Psi4 wall time for execution: 0:00:08.61 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.234090435421696, 0.0, -0.0008840239750930247, 4.968320408906546, 0.0, 1.3021738883606564, -3.234090435421696, 0.0, 0.0008840239750930247, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:21:17 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.234090435422 0.000000000000 12.000000000000 O -0.000884023975 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.234090435422 0.000000000000 12.000000000000 O 0.000884023975 -4.968320408907 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.97025 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59066.66171 B = 1717.47746 C = 1668.94953 [MHz] Nuclear repulsion = 67.439867643680813 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9519225008E-03. Reciprocal condition number of the overlap matrix is 4.2531493904E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63791660646609 -2.23638e+02 0.00000e+00 @RHF iter 1: -225.44373551698305 -1.80582e+00 8.10745e-03 DIIS/ADIIS @RHF iter 2: -225.46174501578793 -1.80095e-02 6.91558e-03 DIIS/ADIIS @RHF iter 3: -225.50397001085867 -4.22250e-02 5.12456e-04 DIIS/ADIIS @RHF iter 4: -225.50430171714152 -3.31706e-04 5.19425e-05 DIIS @RHF iter 5: -225.50430724813137 -5.53099e-06 1.12674e-05 DIIS @RHF iter 6: -225.50430760007555 -3.51944e-07 2.37784e-06 DIIS @RHF iter 7: -225.50430761327979 -1.32042e-08 4.07554e-07 DIIS @RHF iter 8: -225.50430761371365 -4.33857e-10 1.11314e-07 DIIS @RHF iter 9: -225.50430761375827 -4.46221e-11 3.43779e-08 DIIS @RHF iter 10: -225.50430761376401 -5.74119e-12 8.88615e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680092 1Ag -20.680091 2Ag -11.382790 2Bu -11.382789 3Ag -1.517516 3Bu -1.517501 4Ag -0.807944 4Bu -0.807153 5Ag -0.634540 1Au -0.633838 1Bg -0.633505 5Bu -0.633080 6Ag -0.564738 6Bu -0.552302 Virtual: 2Au 0.065393 7Ag 0.076112 7Bu 0.076440 8Bu 0.082791 8Ag 0.088662 2Bg 0.098503 9Ag 0.126750 9Bu 0.161011 3Au 0.164640 10Ag 0.165352 3Bg 0.166466 10Bu 0.186084 11Ag 0.236138 11Bu 0.237941 4Bg 0.248794 4Au 0.256016 12Bu 0.264441 12Ag 0.288704 13Bu 0.333088 13Ag 0.344709 5Au 0.400946 14Ag 0.432469 14Bu 0.486010 5Bg 0.489066 15Bu 0.528234 15Ag 0.545987 16Ag 0.595690 6Au 0.597578 6Bg 0.608310 16Bu 0.626776 17Ag 0.694827 7Bg 0.748106 7Au 0.748818 17Bu 0.754402 18Ag 0.762060 18Bu 0.872773 19Bu 0.926981 19Ag 0.928003 8Au 1.035904 20Bu 1.040252 20Ag 1.042462 8Bg 1.094734 21Ag 1.109049 21Bu 1.133204 9Au 1.205206 9Bg 1.206938 22Ag 1.219471 22Bu 1.227784 23Bu 1.437161 23Ag 1.443603 24Bu 1.631603 10Au 1.640858 10Bg 1.640866 24Ag 1.671534 11Au 1.677678 11Bg 1.682064 25Bu 1.701407 25Ag 1.760746 12Au 1.953638 26Ag 1.959609 12Bg 1.966729 26Bu 2.009079 27Ag 2.105011 27Bu 2.182938 28Ag 2.221015 28Bu 2.236004 29Ag 2.968342 29Bu 2.997127 13Au 3.542284 30Ag 3.555160 13Bg 3.568116 30Bu 3.579634 31Bu 3.670046 14Bg 3.670099 14Au 3.671374 31Ag 3.683580 32Ag 4.015940 32Bu 4.036290 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50430761376401 => Energetics <= Nuclear Repulsion Energy = 67.4398676436808131 One-Electron Energy = -441.0325929374997145 Two-Electron Energy = 148.0884176800548744 Total Energy = -225.5043076137640128 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:21:18 2025 Module time: user time = 12.32 seconds = 0.21 minutes system time = 0.35 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1571.21 seconds = 26.19 minutes system time = 111.54 seconds = 1.86 minutes total time = 222 seconds = 3.70 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2350419 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:21:19 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53589346133523 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.43986764368081 SCF energy = -225.50430761376401 One-electron energy = -136.21233087692525 Two-electron energy = 59.80404908081383 Reference energy = -225.50430761376583 *** tstop() called on nod13 at Thu Nov 6 15:21:21 2025 Module time: user time = 3.20 seconds = 0.05 minutes system time = 0.80 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1578.05 seconds = 26.30 minutes system time = 112.48 seconds = 1.87 minutes total time = 225 seconds = 3.75 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.439867643680813 SCF energy (wfn) = -225.504307613764013 Reference energy (file100) = -225.504307613765832 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6065369375537499 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606536937553750 0.000e+00 0.000000 0.000000 0.000000 0.145755 1 -0.589396861677277 1.031e-01 0.017573 0.037911 0.037911 0.148058 2 -0.612219626939798 4.091e-02 0.015985 0.033607 0.033607 0.157086 3 -0.619114373430756 1.692e-02 0.019474 0.041064 0.041064 0.164795 4 -0.618619047284422 3.205e-03 0.019838 0.041660 0.041660 0.165028 5 -0.618831811600652 1.237e-03 0.020043 0.042102 0.042102 0.164959 6 -0.618835610080440 2.591e-04 0.020078 0.042160 0.042160 0.164860 7 -0.618835380180258 6.889e-05 0.020083 0.042182 0.042182 0.164838 8 -0.618836204448803 2.405e-05 0.020086 0.042186 0.042186 0.164833 9 -0.618836008578858 7.964e-06 0.020087 0.042188 0.042188 0.164832 10 -0.618835528489527 3.319e-06 0.020087 0.042189 0.042189 0.164832 11 -0.618835637926450 1.350e-06 0.020087 0.042188 0.042188 0.164832 12 -0.618835510890442 6.484e-07 0.020087 0.042188 0.042188 0.164832 13 -0.618835492027965 2.222e-07 0.020087 0.042188 0.042188 0.164832 14 -0.618835505867037 7.651e-08 0.020087 0.042188 0.042188 0.164832 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319652031 5 40 0.0317111457 4 27 0.0298722260 2 3 -0.0246997631 2 1 -0.0242542603 4 26 0.0217076209 5 39 0.0199999979 2 0 0.0130955489 8 55 -0.0125688695 5 48 0.0120114134 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238494058 8 8 54 54 -0.0231643324 2 2 54 54 -0.0229394577 9 9 40 40 -0.0229029093 5 5 40 40 -0.0223552460 4 4 40 40 -0.0221524384 3 3 40 40 -0.0219106613 3 3 54 54 -0.0215580266 3 9 40 27 -0.0213114383 9 3 27 40 -0.0213114383 SCF energy (wfn) = -225.504307613764013 Reference energy (file100) = -225.504307613765832 Opposite-spin MP2 correlation energy = -0.445995667114517 Same-spin MP2 correlation energy = -0.160541270439233 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606536937553750 * MP2 total energy = -226.110844551319587 Opposite-spin CCSD correlation energy = -0.483363158359838 Same-spin CCSD correlation energy = -0.135472347507200 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618835505867037 * CCSD total energy = -226.123143119632857 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.439867643680813 SCF energy (wfn) = -225.504307613764013 Reference energy (file100) = -225.504307613765832 CCSD energy (file100) = -0.618835505867037 Total CCSD energy (file100) = -226.123143119632857 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025823432799664 * CCSD(T) total energy = -226.148966552432540 Psi4 stopped on: Thursday, 06 November 2025 03:21PM Psi4 wall time for execution: 0:00:09.54 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.301153267634497, 3.235111056147856, 0.0, -6.084708340172631e-16, 4.9692044328816385, 0.0, 1.301153267634497, -3.235111056147856, 0.0, 6.084708340172631e-16, -4.9692044328816385, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:21:26 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.301153267634 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.969204432882 0.000000000000 15.994914619570 C 1.301153267634 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.969204432882 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.97164 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59108.39619 B = 1716.82839 C = 1668.36988 [MHz] Nuclear repulsion = 67.439587912235623 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282366 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9517077091E-03. Reciprocal condition number of the overlap matrix is 4.2526781450E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63832965180205 -2.23638e+02 0.00000e+00 @RHF iter 1: -225.44379872734325 -1.80547e+00 8.10606e-03 DIIS/ADIIS @RHF iter 2: -225.46181497029312 -1.80162e-02 6.91301e-03 DIIS/ADIIS @RHF iter 3: -225.50400603973475 -4.21911e-02 5.12404e-04 DIIS/ADIIS @RHF iter 4: -225.50433761473059 -3.31575e-04 5.19148e-05 DIIS @RHF iter 5: -225.50434313863391 -5.52390e-06 1.12595e-05 DIIS @RHF iter 6: -225.50434348994526 -3.51311e-07 2.37416e-06 DIIS @RHF iter 7: -225.50434350311664 -1.31714e-08 4.06555e-07 DIIS @RHF iter 8: -225.50434350354942 -4.32777e-10 1.11066e-07 DIIS @RHF iter 9: -225.50434350359379 -4.43663e-11 3.43781e-08 DIIS @RHF iter 10: -225.50434350359927 -5.48539e-12 8.87959e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680086 1Ag -20.680085 2Ag -11.382745 2Bu -11.382744 3Ag -1.517583 3Bu -1.517568 4Ag -0.807949 4Bu -0.807159 5Ag -0.634578 1Au -0.633877 1Bg -0.633545 5Bu -0.633121 6Ag -0.564721 6Bu -0.552291 Virtual: 2Au 0.065403 7Ag 0.076119 7Bu 0.076442 8Bu 0.082787 8Ag 0.088678 2Bg 0.098519 9Ag 0.126751 9Bu 0.161031 3Au 0.164671 10Ag 0.165375 3Bg 0.166489 10Bu 0.186104 11Ag 0.236161 11Bu 0.237918 4Bg 0.248817 4Au 0.256007 12Bu 0.264459 12Ag 0.288688 13Bu 0.333100 13Ag 0.344707 5Au 0.400976 14Ag 0.432449 14Bu 0.485980 5Bg 0.489019 15Bu 0.528241 15Ag 0.546033 16Ag 0.595574 6Au 0.597569 6Bg 0.608359 16Bu 0.626836 17Ag 0.694880 7Bg 0.748083 7Au 0.748816 17Bu 0.754425 18Ag 0.762055 18Bu 0.872656 19Bu 0.927081 19Ag 0.928121 8Au 1.035917 20Bu 1.040277 20Ag 1.042473 8Bg 1.094711 21Ag 1.109050 21Bu 1.133147 9Au 1.205224 9Bg 1.206968 22Ag 1.219489 22Bu 1.227760 23Bu 1.437158 23Ag 1.443596 24Bu 1.631701 10Au 1.640877 10Bg 1.640940 24Ag 1.671519 11Au 1.677728 11Bg 1.682083 25Bu 1.701446 25Ag 1.760687 12Au 1.953686 26Ag 1.959632 12Bg 1.966759 26Bu 2.009098 27Ag 2.105172 27Bu 2.183084 28Ag 2.221157 28Bu 2.236114 29Ag 2.968479 29Bu 2.997217 13Au 3.542283 30Ag 3.555150 13Bg 3.568101 30Bu 3.579605 31Bu 3.670064 14Bg 3.670109 14Au 3.671374 31Ag 3.683572 32Ag 4.016064 32Bu 4.036454 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50434350359927 => Energetics <= Nuclear Repulsion Energy = 67.4395879122356234 One-Electron Energy = -441.0317602925481424 Two-Electron Energy = 148.0878288767132176 Total Energy = -225.5043435035992729 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:21:28 2025 Module time: user time = 13.00 seconds = 0.22 minutes system time = 0.25 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1635.81 seconds = 27.26 minutes system time = 116.17 seconds = 1.94 minutes total time = 232 seconds = 3.87 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:21:29 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53577924855051 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.43958791223562 SCF energy = -225.50434350359927 One-electron energy = -136.21152214053899 Two-electron energy = 59.80336997325321 Reference energy = -225.50434350360067 *** tstop() called on nod13 at Thu Nov 6 15:21:31 2025 Module time: user time = 2.88 seconds = 0.05 minutes system time = 0.66 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1642.21 seconds = 27.37 minutes system time = 116.94 seconds = 1.95 minutes total time = 235 seconds = 3.92 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.439587912235623 SCF energy (wfn) = -225.504343503599273 Reference energy (file100) = -225.504343503600666 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064983826235238 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606498382623524 0.000e+00 0.000000 0.000000 0.000000 0.145743 1 -0.589376126422277 1.031e-01 0.017567 0.037897 0.037897 0.148053 2 -0.612192164621239 4.090e-02 0.015981 0.033597 0.033597 0.157081 3 -0.619084242059211 1.692e-02 0.019469 0.041051 0.041051 0.164788 4 -0.618589146322531 3.204e-03 0.019833 0.041646 0.041646 0.165021 5 -0.618801790593093 1.236e-03 0.020037 0.042088 0.042088 0.164952 6 -0.618805593379906 2.590e-04 0.020072 0.042146 0.042146 0.164853 7 -0.618805364191315 6.885e-05 0.020077 0.042168 0.042168 0.164831 8 -0.618806187821995 2.403e-05 0.020080 0.042171 0.042171 0.164826 9 -0.618805991871457 7.957e-06 0.020081 0.042174 0.042174 0.164826 10 -0.618805512344002 3.315e-06 0.020081 0.042174 0.042174 0.164825 11 -0.618805621654323 1.348e-06 0.020081 0.042174 0.042174 0.164826 12 -0.618805494770337 6.476e-07 0.020081 0.042174 0.042174 0.164825 13 -0.618805475940462 2.219e-07 0.020081 0.042174 0.042174 0.164825 14 -0.618805489760487 7.643e-08 0.020081 0.042174 0.042174 0.164825 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319435964 5 40 0.0317023778 4 27 0.0298670063 2 3 -0.0246996116 2 1 -0.0242498615 4 26 0.0216910632 5 39 0.0199861513 2 0 0.0130621309 8 55 -0.0125908899 5 48 0.0120098364 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238341773 8 8 54 54 -0.0231435476 2 2 54 54 -0.0229184432 9 9 40 40 -0.0229061857 5 5 40 40 -0.0223551822 4 4 40 40 -0.0221520987 3 3 40 40 -0.0219149073 3 3 54 54 -0.0215459592 3 9 40 27 -0.0213171611 9 3 27 40 -0.0213171611 SCF energy (wfn) = -225.504343503599273 Reference energy (file100) = -225.504343503600666 Opposite-spin MP2 correlation energy = -0.445968987454879 Same-spin MP2 correlation energy = -0.160529395168645 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606498382623524 * MP2 total energy = -226.110841886224193 Opposite-spin CCSD correlation energy = -0.483338657856832 Same-spin CCSD correlation energy = -0.135466831903654 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618805489760487 * CCSD total energy = -226.123148993361156 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.439587912235623 SCF energy (wfn) = -225.504343503599273 Reference energy (file100) = -225.504343503600666 CCSD energy (file100) = -0.618805489760487 Total CCSD energy (file100) = -226.123148993361156 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025817415962601 * CCSD(T) total energy = -226.148966409323748 Psi4 stopped on: Thursday, 06 November 2025 03:21PM Psi4 wall time for execution: 0:00:10.24 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.303194509086816, 3.235111056147856, 0.0, -6.084167031606898e-16, 4.967436384931454, 0.0, 1.303194509086816, -3.235111056147856, 0.0, 6.084167031606898e-16, -4.967436384931454, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:21:36 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303194509087 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.967436384931 0.000000000000 15.994914619570 C 1.303194509087 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.967436384931 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96589 B = 0.05730 C = 0.05567 [cm^-1] Rotational constants: A = 58935.94669 B = 1717.68423 C = 1669.04017 [MHz] Nuclear repulsion = 67.446565162028875 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282390 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9520976398E-03. Reciprocal condition number of the overlap matrix is 4.2539369996E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63873499556865 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44385983698010 -1.80512e+00 8.10469e-03 DIIS/ADIIS @RHF iter 2: -225.46188353134784 -1.80237e-02 6.91037e-03 DIIS/ADIIS @RHF iter 3: -225.50403966338413 -4.21561e-02 5.12266e-04 DIIS/ADIIS @RHF iter 4: -225.50437096823555 -3.31305e-04 5.18778e-05 DIIS @RHF iter 5: -225.50437648239583 -5.51416e-06 1.12515e-05 DIIS @RHF iter 6: -225.50437683308516 -3.50689e-07 2.37093e-06 DIIS @RHF iter 7: -225.50437684622918 -1.31440e-08 4.05653e-07 DIIS @RHF iter 8: -225.50437684666076 -4.31584e-10 1.10782e-07 DIIS @RHF iter 9: -225.50437684670510 -4.43379e-11 3.43087e-08 DIIS @RHF iter 10: -225.50437684671050 -5.40012e-12 8.83209e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680087 1Ag -20.680086 2Ag -11.382707 2Bu -11.382707 3Ag -1.517655 3Bu -1.517640 4Ag -0.807959 4Bu -0.807172 5Ag -0.634626 1Au -0.633923 1Bg -0.633590 5Bu -0.633163 6Ag -0.564694 6Bu -0.552302 Virtual: 2Au 0.065422 7Ag 0.076128 7Bu 0.076452 8Bu 0.082806 8Ag 0.088655 2Bg 0.098498 9Ag 0.126722 9Bu 0.161088 3Au 0.164698 10Ag 0.165402 3Bg 0.166518 10Bu 0.185987 11Ag 0.236090 11Bu 0.238015 4Bg 0.248746 4Au 0.256029 12Bu 0.264376 12Ag 0.288705 13Bu 0.333097 13Ag 0.344679 5Au 0.400907 14Ag 0.432434 14Bu 0.486162 5Bg 0.489150 15Bu 0.528298 15Ag 0.545849 16Ag 0.596012 6Au 0.597676 6Bg 0.608205 16Bu 0.626665 17Ag 0.694693 7Bg 0.748087 7Au 0.748772 17Bu 0.754220 18Ag 0.761978 18Bu 0.872623 19Bu 0.927181 19Ag 0.928170 8Au 1.035886 20Bu 1.040362 20Ag 1.042535 8Bg 1.094714 21Ag 1.108986 21Bu 1.133144 9Au 1.205253 9Bg 1.206944 22Ag 1.219522 22Bu 1.227799 23Bu 1.437166 23Ag 1.443523 24Bu 1.631530 10Au 1.640872 10Bg 1.641031 24Ag 1.671523 11Au 1.677768 11Bg 1.682062 25Bu 1.701424 25Ag 1.760934 12Au 1.953703 26Ag 1.959513 12Bg 1.966807 26Bu 2.009256 27Ag 2.105140 27Bu 2.183601 28Ag 2.221220 28Bu 2.235993 29Ag 2.968561 29Bu 2.997320 13Au 3.542263 30Ag 3.555121 13Bg 3.568090 30Bu 3.579659 31Bu 3.670033 14Bg 3.670094 14Au 3.671371 31Ag 3.683552 32Ag 4.016261 32Bu 4.036496 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50437684671050 => Energetics <= Nuclear Repulsion Energy = 67.4465651620288753 One-Electron Energy = -441.0452597622582402 Two-Electron Energy = 148.0943177535188511 Total Energy = -225.5043768467104996 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:21:39 2025 Module time: user time = 14.72 seconds = 0.25 minutes system time = 0.36 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1707.81 seconds = 28.46 minutes system time = 121.10 seconds = 2.02 minutes total time = 243 seconds = 4.05 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:21:40 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53906308251666 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.44656516202888 SCF energy = -225.50437684671050 One-electron energy = -136.21830871154933 Two-electron energy = 59.80642978532563 Reference energy = -225.50437684671147 *** tstop() called on nod13 at Thu Nov 6 15:21:42 2025 Module time: user time = 3.36 seconds = 0.06 minutes system time = 0.75 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1715.31 seconds = 28.59 minutes system time = 122.03 seconds = 2.03 minutes total time = 246 seconds = 4.10 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.446565162028875 SCF energy (wfn) = -225.504376846710500 Reference energy (file100) = -225.504376846711466 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064618219073796 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606461821907380 0.000e+00 0.000000 0.000000 0.000000 0.145732 1 -0.589356465948055 1.031e-01 0.017561 0.037885 0.037885 0.148045 2 -0.612166177935335 4.088e-02 0.015977 0.033588 0.033588 0.157073 3 -0.619055579460250 1.691e-02 0.019463 0.041039 0.041039 0.164778 4 -0.618560701564561 3.202e-03 0.019827 0.041634 0.041634 0.165011 5 -0.618773233071013 1.236e-03 0.020031 0.042075 0.042075 0.164941 6 -0.618777041161090 2.588e-04 0.020066 0.042133 0.042133 0.164843 7 -0.618776813310259 6.880e-05 0.020072 0.042155 0.042155 0.164821 8 -0.618777636396430 2.401e-05 0.020075 0.042159 0.042159 0.164816 9 -0.618777440328189 7.949e-06 0.020076 0.042161 0.042161 0.164815 10 -0.618776961361839 3.311e-06 0.020076 0.042162 0.042162 0.164815 11 -0.618777070547051 1.346e-06 0.020076 0.042161 0.042161 0.164815 12 -0.618776943819941 6.465e-07 0.020076 0.042161 0.042161 0.164815 13 -0.618776925039238 2.216e-07 0.020076 0.042161 0.042161 0.164815 14 -0.618776938833372 7.634e-08 0.020076 0.042161 0.042161 0.164815 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319605870 5 40 0.0316981507 4 27 0.0298569963 2 3 -0.0246967829 2 1 -0.0242326853 4 26 0.0216800444 5 39 0.0199704553 2 0 0.0130640389 8 55 -0.0125172454 5 48 0.0120133265 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238751888 8 8 54 54 -0.0231833603 2 2 54 54 -0.0229592658 9 9 40 40 -0.0229124524 5 5 40 40 -0.0223610978 4 4 40 40 -0.0221600993 3 3 40 40 -0.0219236010 3 3 54 54 -0.0215845835 3 9 40 27 -0.0213197865 9 3 27 40 -0.0213197865 SCF energy (wfn) = -225.504376846710500 Reference energy (file100) = -225.504376846711466 Opposite-spin MP2 correlation energy = -0.445943689221481 Same-spin MP2 correlation energy = -0.160518132685899 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606461821907380 * MP2 total energy = -226.110838668618840 Opposite-spin CCSD correlation energy = -0.483315447891352 Same-spin CCSD correlation energy = -0.135461490942019 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618776938833372 * CCSD total energy = -226.123153785544844 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.446565162028875 SCF energy (wfn) = -225.504376846710500 Reference energy (file100) = -225.504376846711466 CCSD energy (file100) = -0.618776938833372 Total CCSD energy (file100) = -226.123153785544844 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025811665210342 * CCSD(T) total energy = -226.148965450755185 Psi4 stopped on: Thursday, 06 November 2025 03:21PM Psi4 wall time for execution: 0:00:10.37 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.236131676874016, 0.0, -6.084708340172631e-16, 4.9692044328816385, 0.0, 1.3021738883606564, -3.236131676874016, 0.0, 6.084708340172631e-16, -4.9692044328816385, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:21:47 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236131676874 0.000000000000 12.000000000000 O -0.000000000000 4.969204432882 0.000000000000 15.994914619570 C 1.302173888361 -3.236131676874 0.000000000000 12.000000000000 O 0.000000000000 -4.969204432882 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96889 B = 0.05726 C = 0.05564 [cm^-1] Rotational constants: A = 59025.85840 B = 1716.53514 C = 1668.02713 [MHz] Nuclear repulsion = 67.440152140720571 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282354 shell quartets total. Whereas there are 222111 unique shell quartets. 27.12 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9519829957E-03. Reciprocal condition number of the overlap matrix is 4.2536866169E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63875975927181 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44386875162445 -1.80511e+00 8.10451e-03 DIIS/ADIIS @RHF iter 2: -225.46189100101580 -1.80222e-02 6.91011e-03 DIIS/ADIIS @RHF iter 3: -225.50404384294407 -4.21528e-02 5.12270e-04 DIIS/ADIIS @RHF iter 4: -225.50437512417443 -3.31281e-04 5.18758e-05 DIIS @RHF iter 5: -225.50438063740918 -5.51323e-06 1.12496e-05 DIIS @RHF iter 6: -225.50438098793640 -3.50527e-07 2.37022e-06 DIIS @RHF iter 7: -225.50438100107138 -1.31350e-08 4.05419e-07 DIIS @RHF iter 8: -225.50438100150174 -4.30362e-10 1.10705e-07 DIIS @RHF iter 9: -225.50438100154622 -4.44800e-11 3.43178e-08 DIIS @RHF iter 10: -225.50438100155168 -5.45697e-12 8.84883e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680084 1Ag -20.680083 2Ag -11.382701 2Bu -11.382700 3Ag -1.517658 3Bu -1.517643 4Ag -0.807957 4Bu -0.807170 5Ag -0.634623 1Au -0.633923 1Bg -0.633591 5Bu -0.633167 6Ag -0.564690 6Bu -0.552298 Virtual: 2Au 0.065420 7Ag 0.076131 7Bu 0.076451 8Bu 0.082795 8Ag 0.088666 2Bg 0.098510 9Ag 0.126727 9Bu 0.161072 3Au 0.164704 10Ag 0.165411 3Bg 0.166518 10Bu 0.186037 11Ag 0.236133 11Bu 0.237952 4Bg 0.248791 4Au 0.256011 12Bu 0.264422 12Ag 0.288678 13Bu 0.333113 13Ag 0.344685 5Au 0.400958 14Ag 0.432399 14Bu 0.486071 5Bg 0.489049 15Bu 0.528271 15Ag 0.545935 16Ag 0.595728 6Au 0.597615 6Bg 0.608289 16Bu 0.626783 17Ag 0.694800 7Bg 0.748067 7Au 0.748792 17Bu 0.754301 18Ag 0.762001 18Bu 0.872458 19Bu 0.927183 19Ag 0.928205 8Au 1.035907 20Bu 1.040347 20Ag 1.042516 8Bg 1.094670 21Ag 1.108972 21Bu 1.133049 9Au 1.205248 9Bg 1.206969 22Ag 1.219514 22Bu 1.227735 23Bu 1.437169 23Ag 1.443546 24Bu 1.631644 10Au 1.640873 10Bg 1.641042 24Ag 1.671484 11Au 1.677755 11Bg 1.682071 25Bu 1.701467 25Ag 1.760719 12Au 1.953723 26Ag 1.959535 12Bg 1.966793 26Bu 2.009187 27Ag 2.105217 27Bu 2.183427 28Ag 2.221244 28Bu 2.236078 29Ag 2.968587 29Bu 2.997306 13Au 3.542273 30Ag 3.555116 13Bg 3.568073 30Bu 3.579605 31Bu 3.670058 14Bg 3.670107 14Au 3.671369 31Ag 3.683548 32Ag 4.016226 32Bu 4.036555 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50438100155168 => Energetics <= Nuclear Repulsion Energy = 67.4401521407205706 One-Electron Energy = -441.0324929286659881 Two-Electron Energy = 148.0879597863937533 Total Energy = -225.5043810015516783 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:21:49 2025 Module time: user time = 13.87 seconds = 0.23 minutes system time = 0.38 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1770.91 seconds = 29.52 minutes system time = 125.34 seconds = 2.09 minutes total time = 253 seconds = 4.22 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:21:50 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53595322415828 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.44015214072057 SCF energy = -225.50438100155168 One-electron energy = -136.21172160485733 Two-electron energy = 59.80314168674163 Reference energy = -225.50438100155341 *** tstop() called on nod13 at Thu Nov 6 15:21:52 2025 Module time: user time = 3.01 seconds = 0.05 minutes system time = 0.70 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1777.65 seconds = 29.63 minutes system time = 126.20 seconds = 2.10 minutes total time = 256 seconds = 4.27 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.440152140720571 SCF energy (wfn) = -225.504381001551678 Reference energy (file100) = -225.504381001553412 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064572622289356 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606457262228936 0.000e+00 0.000000 0.000000 0.000000 0.145730 1 -0.589353798675480 1.031e-01 0.017561 0.037882 0.037882 0.148045 2 -0.612162826592953 4.088e-02 0.015977 0.033587 0.033587 0.157073 3 -0.619052031073553 1.691e-02 0.019463 0.041037 0.041037 0.164777 4 -0.618557175505400 3.202e-03 0.019827 0.041632 0.041632 0.165011 5 -0.618769696004878 1.236e-03 0.020031 0.042073 0.042073 0.164941 6 -0.618773502242391 2.588e-04 0.020066 0.042131 0.042131 0.164843 7 -0.618773275126173 6.878e-05 0.020071 0.042153 0.042153 0.164821 8 -0.618774098019294 2.401e-05 0.020074 0.042156 0.042156 0.164816 9 -0.618773901679594 7.947e-06 0.020075 0.042159 0.042159 0.164815 10 -0.618773422971495 3.310e-06 0.020075 0.042159 0.042159 0.164815 11 -0.618773532104371 1.346e-06 0.020075 0.042159 0.042159 0.164815 12 -0.618773405436807 6.463e-07 0.020075 0.042159 0.042159 0.164815 13 -0.618773386652206 2.216e-07 0.020075 0.042159 0.042159 0.164815 14 -0.618773400445369 7.633e-08 0.020075 0.042159 0.042159 0.164815 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319459006 5 40 0.0316962054 4 27 0.0298583822 2 3 -0.0246997963 2 1 -0.0242368255 4 26 0.0216774702 5 39 0.0199688365 2 0 0.0130436726 8 55 -0.0125532998 5 48 0.0120109467 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238538265 8 8 54 54 -0.0231610668 2 2 54 54 -0.0229361674 9 9 40 40 -0.0229118243 5 5 40 40 -0.0223594429 4 4 40 40 -0.0221575726 3 3 40 40 -0.0219233544 3 3 54 54 -0.0215671341 3 9 40 27 -0.0213215894 9 3 27 40 -0.0213215894 SCF energy (wfn) = -225.504381001551678 Reference energy (file100) = -225.504381001553412 Opposite-spin MP2 correlation energy = -0.445940617169058 Same-spin MP2 correlation energy = -0.160516645059877 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606457262228936 * MP2 total energy = -226.110838263782341 Opposite-spin CCSD correlation energy = -0.483312711758709 Same-spin CCSD correlation energy = -0.135460688686661 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618773400445369 * CCSD total energy = -226.123154401998789 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.440152140720571 SCF energy (wfn) = -225.504381001551678 Reference energy (file100) = -225.504381001553412 CCSD energy (file100) = -0.618773400445369 Total CCSD energy (file100) = -226.123154401998789 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025810969082740 * CCSD(T) total energy = -226.148965371081516 Psi4 stopped on: Thursday, 06 November 2025 03:21PM Psi4 wall time for execution: 0:00:10.63 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.234090435421696, 0.0, -6.084167031606898e-16, 4.967436384931454, 0.0, 1.3021738883606564, -3.234090435421696, 0.0, 6.084167031606898e-16, -4.967436384931454, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:21:57 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.234090435422 0.000000000000 12.000000000000 O -0.000000000000 4.967436384931 0.000000000000 15.994914619570 C 1.302173888361 -3.234090435422 0.000000000000 12.000000000000 O 0.000000000000 -4.967436384931 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96864 B = 0.05731 C = 0.05568 [cm^-1] Rotational constants: A = 59018.28088 B = 1717.97783 C = 1669.38334 [MHz] Nuclear repulsion = 67.446020202438433 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282396 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9518212199E-03. Reciprocal condition number of the overlap matrix is 4.2529258203E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63830676265187 -2.23638e+02 0.00000e+00 @RHF iter 1: -225.44379004621638 -1.80548e+00 8.10624e-03 DIIS/ADIIS @RHF iter 2: -225.46180777734560 -1.80177e-02 6.91325e-03 DIIS/ADIIS @RHF iter 3: -225.50400200567250 -4.21942e-02 5.12399e-04 DIIS/ADIIS @RHF iter 4: -225.50433360428735 -3.31599e-04 5.19166e-05 DIIS @RHF iter 5: -225.50433912910094 -5.52481e-06 1.12614e-05 DIIS @RHF iter 6: -225.50433948057290 -3.51472e-07 2.37486e-06 DIIS @RHF iter 7: -225.50433949375332 -1.31804e-08 4.06786e-07 DIIS @RHF iter 8: -225.50433949418644 -4.33118e-10 1.11142e-07 DIIS @RHF iter 9: -225.50433949423103 -4.45937e-11 3.43690e-08 DIIS @RHF iter 10: -225.50433949423660 -5.57066e-12 8.86271e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680090 1Ag -20.680089 2Ag -11.382751 2Bu -11.382751 3Ag -1.517580 3Bu -1.517565 4Ag -0.807951 4Bu -0.807161 5Ag -0.634581 1Au -0.633877 1Bg -0.633544 5Bu -0.633118 6Ag -0.564725 6Bu -0.552295 Virtual: 2Au 0.065405 7Ag 0.076116 7Bu 0.076444 8Bu 0.082799 8Ag 0.088667 2Bg 0.098507 9Ag 0.126746 9Bu 0.161048 3Au 0.164666 10Ag 0.165367 3Bg 0.166490 10Bu 0.186055 11Ag 0.236118 11Bu 0.237982 4Bg 0.248772 4Au 0.256026 12Bu 0.264414 12Ag 0.288714 13Bu 0.333084 13Ag 0.344701 5Au 0.400925 14Ag 0.432484 14Bu 0.486072 5Bg 0.489120 15Bu 0.528268 15Ag 0.545947 16Ag 0.595858 6Au 0.597630 6Bg 0.608276 16Bu 0.626719 17Ag 0.694773 7Bg 0.748104 7Au 0.748795 17Bu 0.754344 18Ag 0.762031 18Bu 0.872821 19Bu 0.927080 19Ag 0.928087 8Au 1.035896 20Bu 1.040292 20Ag 1.042492 8Bg 1.094755 21Ag 1.109064 21Bu 1.133242 9Au 1.205229 9Bg 1.206943 22Ag 1.219497 22Bu 1.227825 23Bu 1.437154 23Ag 1.443574 24Bu 1.631587 10Au 1.640876 10Bg 1.640929 24Ag 1.671559 11Au 1.677741 11Bg 1.682073 25Bu 1.701403 25Ag 1.760903 12Au 1.953666 26Ag 1.959610 12Bg 1.966773 26Bu 2.009168 27Ag 2.105095 27Bu 2.183259 28Ag 2.221133 28Bu 2.236030 29Ag 2.968454 29Bu 2.997232 13Au 3.542273 30Ag 3.555154 13Bg 3.568118 30Bu 3.579660 31Bu 3.670038 14Bg 3.670096 14Au 3.671376 31Ag 3.683576 32Ag 4.016100 32Bu 4.036396 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50433949423660 => Energetics <= Nuclear Repulsion Energy = 67.4460202024384330 One-Electron Energy = -441.0445641915989086 Two-Electron Energy = 148.0942044949238721 Total Energy = -225.5043394942366035 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:21:59 2025 Module time: user time = 14.05 seconds = 0.23 minutes system time = 0.32 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1843.95 seconds = 30.73 minutes system time = 130.58 seconds = 2.18 minutes total time = 263 seconds = 4.38 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2277603 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:22:01 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.53889879690004 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.44602020243843 SCF energy = -225.50433949423660 One-electron energy = -136.21812611374710 Two-electron energy = 59.80666521397063 Reference energy = -225.50433949423808 *** tstop() called on nod13 at Thu Nov 6 15:22:03 2025 Module time: user time = 3.14 seconds = 0.05 minutes system time = 0.74 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1850.85 seconds = 30.85 minutes system time = 131.43 seconds = 2.19 minutes total time = 267 seconds = 4.45 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.446020202438433 SCF energy (wfn) = -225.504339494236604 Reference energy (file100) = -225.504339494238081 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6065027819281397 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606502781928140 0.000e+00 0.000000 0.000000 0.000000 0.145745 1 -0.589378707904081 1.031e-01 0.017568 0.037899 0.037899 0.148053 2 -0.612195401461701 4.090e-02 0.015982 0.033599 0.033599 0.157081 3 -0.619087664259520 1.692e-02 0.019469 0.041053 0.041053 0.164788 4 -0.618592547195054 3.204e-03 0.019833 0.041648 0.041648 0.165022 5 -0.618805201953536 1.236e-03 0.020037 0.042090 0.042090 0.164952 6 -0.618809006632543 2.590e-04 0.020072 0.042148 0.042148 0.164853 7 -0.618808776702603 6.886e-05 0.020078 0.042170 0.042170 0.164832 8 -0.618809600524787 2.404e-05 0.020081 0.042174 0.042174 0.164827 9 -0.618809404847668 7.959e-06 0.020082 0.042176 0.042176 0.164826 10 -0.618808925062300 3.317e-06 0.020082 0.042176 0.042176 0.164826 11 -0.618809034425213 1.349e-06 0.020082 0.042176 0.042176 0.164826 12 -0.618808907481730 6.478e-07 0.020082 0.042176 0.042176 0.164826 13 -0.618808888655954 2.220e-07 0.020082 0.042176 0.042176 0.164826 14 -0.618808902476908 7.644e-08 0.020082 0.042176 0.042176 0.164826 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0319581307 5 40 0.0317042817 4 27 0.0298655963 2 3 -0.0246965695 2 1 -0.0242456792 4 26 0.0216935622 5 39 0.0199877196 2 0 0.0130824525 8 55 -0.0125552074 5 48 0.0120122256 Largest TIjAb Amplitudes: 9 9 54 54 -0.0238553950 8 8 54 54 -0.0231656680 2 2 54 54 -0.0229413705 9 9 40 40 -0.0229068216 5 5 40 40 -0.0223568311 4 4 40 40 -0.0221546185 3 3 40 40 -0.0219151614 3 3 54 54 -0.0215632622 3 9 40 27 -0.0213153787 9 3 27 40 -0.0213153787 SCF energy (wfn) = -225.504339494236604 Reference energy (file100) = -225.504339494238081 Opposite-spin MP2 correlation energy = -0.445971947928491 Same-spin MP2 correlation energy = -0.160530833999648 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606502781928140 * MP2 total energy = -226.110842276166210 Opposite-spin CCSD correlation energy = -0.483341290289933 Same-spin CCSD correlation energy = -0.135467612186974 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618808902476908 * CCSD total energy = -226.123148396714981 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.446020202438433 SCF energy (wfn) = -225.504339494236604 Reference energy (file100) = -225.504339494238081 CCSD energy (file100) = -0.618808902476908 Total CCSD energy (file100) = -226.123148396714981 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025818087017367 * CCSD(T) total energy = -226.148966483732352 Psi4 stopped on: Thursday, 06 November 2025 03:22PM Psi4 wall time for execution: 0:00:11.18 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0008840239750918077, 4.9692044328816385, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, -0.0008840239750918077, -4.9692044328816385, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:22:09 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O 0.000884023975 4.969204432882 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O -0.000884023975 -4.969204432882 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.96679 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 58962.99897 B = 1716.84717 C = 1668.27150 [MHz] Nuclear repulsion = 67.415647175910095 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282363 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9535910044E-03. Reciprocal condition number of the overlap matrix is 4.2572448021E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63579944293338 -2.23636e+02 0.00000e+00 @RHF iter 1: -225.44344129126870 -1.80764e+00 8.11394e-03 DIIS/ADIIS @RHF iter 2: -225.46140592667160 -1.79646e-02 6.92790e-03 DIIS/ADIIS @RHF iter 3: -225.50379357428858 -4.23876e-02 5.12588e-04 DIIS/ADIIS @RHF iter 4: -225.50412555111015 -3.31977e-04 5.20629e-05 DIIS @RHF iter 5: -225.50413110938041 -5.55827e-06 1.12981e-05 DIIS @RHF iter 6: -225.50413146377622 -3.54396e-07 2.39446e-06 DIIS @RHF iter 7: -225.50413147711484 -1.33386e-08 4.11803e-07 DIIS @RHF iter 8: -225.50413147755307 -4.38234e-10 1.12136e-07 DIIS @RHF iter 9: -225.50413147759755 -4.44800e-11 3.42883e-08 DIIS @RHF iter 10: -225.50413147760355 -5.99698e-12 8.94228e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680118 1Ag -20.680117 2Ag -11.383011 2Bu -11.383011 3Ag -1.517179 3Bu -1.517164 4Ag -0.807913 4Bu -0.807121 5Ag -0.634339 1Au -0.633636 1Bg -0.633303 5Bu -0.632878 6Ag -0.564784 6Bu -0.552384 Virtual: 2Au 0.065340 7Ag 0.076096 7Bu 0.076428 8Bu 0.082785 8Ag 0.088561 2Bg 0.098418 9Ag 0.126709 9Bu 0.160873 3Au 0.164498 10Ag 0.165291 3Bg 0.166347 10Bu 0.186003 11Ag 0.236085 11Bu 0.237916 4Bg 0.248757 4Au 0.256012 12Bu 0.264416 12Ag 0.288698 13Bu 0.333091 13Ag 0.344701 5Au 0.400899 14Ag 0.432370 14Bu 0.486029 5Bg 0.489055 15Bu 0.528129 15Ag 0.545797 16Ag 0.595679 6Au 0.597480 6Bg 0.608146 16Bu 0.626714 17Ag 0.694714 7Bg 0.748153 7Au 0.748868 17Bu 0.754314 18Ag 0.762083 18Bu 0.872530 19Bu 0.926442 19Ag 0.927437 8Au 1.035872 20Bu 1.040141 20Ag 1.042390 8Bg 1.094630 21Ag 1.108819 21Bu 1.133022 9Au 1.205098 9Bg 1.206820 22Ag 1.219347 22Bu 1.227635 23Bu 1.437228 23Ag 1.443646 24Bu 1.631230 10Bg 1.640574 10Au 1.640708 24Ag 1.671403 11Au 1.677305 11Bg 1.681938 25Bu 1.701341 25Ag 1.760334 12Au 1.953443 26Ag 1.959323 12Bg 1.966512 26Bu 2.008822 27Ag 2.104219 27Bu 2.181806 28Ag 2.220236 28Bu 2.235462 29Ag 2.967635 29Bu 2.996566 13Au 3.542313 30Ag 3.555153 13Bg 3.568095 30Bu 3.579615 31Bu 3.670011 14Bg 3.670079 14Au 3.671361 31Ag 3.683569 32Ag 4.015187 32Bu 4.035508 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50413147760355 => Energetics <= Nuclear Repulsion Energy = 67.4156471759100953 One-Electron Energy = -440.9856397840525801 Two-Electron Energy = 148.0658611305389059 Total Energy = -225.5041314776035506 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:22:11 2025 Module time: user time = 13.96 seconds = 0.23 minutes system time = 0.33 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1920.17 seconds = 32.00 minutes system time = 135.56 seconds = 2.26 minutes total time = 275 seconds = 4.58 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2350420 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:22:12 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.52377420351823 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.41564717591010 SCF energy = -225.50413147760355 One-electron energy = -136.19060375915598 Two-electron energy = 59.79459930915936 Reference energy = -225.50413147760474 *** tstop() called on nod13 at Thu Nov 6 15:22:14 2025 Module time: user time = 3.23 seconds = 0.05 minutes system time = 0.69 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1927.16 seconds = 32.12 minutes system time = 136.42 seconds = 2.27 minutes total time = 278 seconds = 4.63 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.415647175910095 SCF energy (wfn) = -225.504131477603551 Reference energy (file100) = -225.504131477604744 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6067228766483260 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606722876648326 0.000e+00 0.000000 0.000000 0.000000 0.145816 1 -0.589495432539348 1.033e-01 0.017601 0.037976 0.037976 0.148075 2 -0.612351501209550 4.099e-02 0.016006 0.033654 0.033654 0.157104 3 -0.619259577886709 1.695e-02 0.019501 0.041127 0.041127 0.164822 4 -0.618763107219286 3.212e-03 0.019867 0.041725 0.041725 0.165056 5 -0.618976473987096 1.240e-03 0.020072 0.042169 0.042169 0.164986 6 -0.618980238846580 2.597e-04 0.020107 0.042228 0.042228 0.164887 7 -0.618980011127270 6.904e-05 0.020113 0.042250 0.042250 0.164865 8 -0.618980837842825 2.410e-05 0.020116 0.042253 0.042253 0.164860 9 -0.618980640582426 7.986e-06 0.020117 0.042256 0.042256 0.164860 10 -0.618980159077140 3.328e-06 0.020117 0.042256 0.042256 0.164859 11 -0.618980268869996 1.354e-06 0.020117 0.042256 0.042256 0.164860 12 -0.618980141396909 6.509e-07 0.020117 0.042256 0.042256 0.164859 13 -0.618980122365357 2.230e-07 0.020117 0.042256 0.042256 0.164859 14 -0.618980136288077 7.685e-08 0.020117 0.042256 0.042256 0.164859 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0320709683 5 40 0.0317562611 4 27 0.0298994391 2 3 -0.0247143801 2 1 -0.0242771433 4 26 0.0217935575 5 39 0.0200615142 2 0 0.0132232774 8 55 -0.0124754656 5 48 0.0120154021 Largest TIjAb Amplitudes: 9 9 54 54 -0.0239147046 8 8 54 54 -0.0232632954 2 2 54 54 -0.0230371319 9 9 40 40 -0.0228872507 5 5 40 40 -0.0223576022 4 4 40 40 -0.0221557166 3 3 40 40 -0.0218952512 3 3 54 54 -0.0216194963 3 9 40 27 -0.0212850599 9 3 27 40 -0.0212850599 SCF energy (wfn) = -225.504131477603551 Reference energy (file100) = -225.504131477604744 Opposite-spin MP2 correlation energy = -0.446124869180315 Same-spin MP2 correlation energy = -0.160598007468011 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606722876648326 * MP2 total energy = -226.110854354253064 Opposite-spin CCSD correlation energy = -0.483482389676749 Same-spin CCSD correlation energy = -0.135497746611328 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618980136288077 * CCSD total energy = -226.123111613892831 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.415647175910095 SCF energy (wfn) = -225.504131477603551 Reference energy (file100) = -225.504131477604744 CCSD energy (file100) = -0.618980136288077 Total CCSD energy (file100) = -226.123111613892831 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025852466840917 * CCSD(T) total energy = -226.148964080733748 Psi4 stopped on: Thursday, 06 November 2025 03:22PM Psi4 wall time for execution: 0:00:13.44 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0008840239750930247, 4.967436384931454, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, 0.0008840239750930247, -4.967436384931454, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:22:22 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2h Full point group: C2h Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000884023975 4.967436384931 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O 0.000884023975 -4.967436384931 0.000000000000 15.994914619570 Running in c2h symmetry. Rotational constants: A = 1.97074 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59081.24769 B = 1717.66540 C = 1669.13864 [MHz] Nuclear repulsion = 67.470551523023431 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282390 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9502157261E-03. Reciprocal condition number of the overlap matrix is 4.2493737025E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 32 32 Bg 14 14 Au 14 14 Bu 32 32 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.64126859898795 -2.23641e+02 0.00000e+00 @RHF iter 1: -225.44421327101981 -1.80294e+00 8.09683e-03 DIIS/ADIIS @RHF iter 2: -225.46228808930522 -1.80748e-02 6.89552e-03 DIIS/ADIIS @RHF iter 3: -225.50424872827736 -4.19606e-02 5.12084e-04 DIIS/ADIIS @RHF iter 4: -225.50457963360753 -3.30905e-04 5.17315e-05 DIIS @RHF iter 5: -225.50458511391059 -5.48030e-06 1.12131e-05 DIIS @RHF iter 6: -225.50458546154812 -3.47638e-07 2.35097e-06 DIIS @RHF iter 7: -225.50458547452916 -1.29810e-08 4.00640e-07 DIIS @RHF iter 8: -225.50458547495461 -4.25445e-10 1.09784e-07 DIIS @RHF iter 9: -225.50458547499898 -4.43663e-11 3.43958e-08 DIIS @RHF iter 10: -225.50458547500443 -5.45697e-12 8.76783e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Bu -20.680056 1Ag -20.680055 2Ag -11.382440 2Bu -11.382440 3Ag -1.518059 3Bu -1.518044 4Ag -0.807995 4Bu -0.807211 5Ag -0.634865 1Au -0.634164 1Bg -0.633832 5Bu -0.633406 6Ag -0.564630 6Bu -0.552209 Virtual: 2Au 0.065485 7Ag 0.076151 7Bu 0.076467 8Bu 0.082809 8Ag 0.088773 2Bg 0.098598 9Ag 0.126765 9Bu 0.161246 3Au 0.164872 10Ag 0.165487 3Bg 0.166661 10Bu 0.186089 11Ag 0.236166 11Bu 0.238018 4Bg 0.248806 4Au 0.256024 12Bu 0.264419 12Ag 0.288695 13Bu 0.333105 13Ag 0.344684 5Au 0.400984 14Ag 0.432513 14Bu 0.486113 5Bg 0.489114 15Bu 0.528409 15Ag 0.546084 16Ag 0.595907 6Au 0.597765 6Bg 0.608419 16Bu 0.626787 17Ag 0.694859 7Bg 0.748017 7Au 0.748719 17Bu 0.754331 18Ag 0.761949 18Bu 0.872747 19Bu 0.927821 19Ag 0.928853 8Au 1.035931 20Bu 1.040501 20Ag 1.042619 8Bg 1.094795 21Ag 1.109219 21Bu 1.133269 9Au 1.205380 9Bg 1.207092 22Ag 1.219665 22Bu 1.227925 23Bu 1.437097 23Ag 1.443474 24Bu 1.632000 10Au 1.641041 10Bg 1.641397 24Ag 1.671640 11Au 1.678191 11Bg 1.682208 25Bu 1.701529 25Ag 1.761288 12Au 1.953946 26Ag 1.959822 12Bg 1.967054 26Bu 2.009533 27Ag 2.106088 27Bu 2.184884 28Ag 2.222149 28Bu 2.236646 29Ag 2.969409 29Bu 2.997976 13Au 3.542233 30Ag 3.555117 13Bg 3.568096 30Bu 3.579650 31Bu 3.670086 14Bg 3.670124 14Au 3.671384 31Ag 3.683556 32Ag 4.017140 32Bu 4.037444 Final Occupation by Irrep: Ag Bg Au Bu DOCC [ 6, 1, 1, 6 ] NA [ 6, 1, 1, 6 ] NB [ 6, 1, 1, 6 ] @RHF Final Energy: -225.50458547500443 => Energetics <= Nuclear Repulsion Energy = 67.4705515230234312 One-Electron Energy = -441.0914611692033418 Two-Electron Energy = 148.1163241711755063 Total Energy = -225.5045854750044327 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 : 0.0000000 -0.0000000 -0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:22:24 2025 Module time: user time = 12.48 seconds = 0.21 minutes system time = 0.23 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2016.77 seconds = 33.61 minutes system time = 142.02 seconds = 2.37 minutes total time = 288 seconds = 4.80 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 4 Integral cutoff 1.00e-12 Number of functions per irrep: [ 32 14 14 32 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 2350414 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:22:25 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 4 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 32 2 4 0 26 0 Bg 14 0 1 0 13 0 Au 14 0 1 0 13 0 Bu 32 2 4 0 26 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 = -216.55109099001908 Size of irrep 0 of integrals: 2.856 (MW) / 22.849 (MB) Size of irrep 1 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 2 of integrals: 1.828 (MW) / 14.623 (MB) Size of irrep 3 of integrals: 2.856 (MW) / 22.849 (MB) Total: 9.368 (MW) / 74.944 (MB) Size of irrep 0 of integrals: 0.395 (MW) / 3.164 (MB) Size of irrep 1 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 2 of integrals: 0.211 (MW) / 1.687 (MB) Size of irrep 3 of integrals: 0.395 (MW) / 3.164 (MB) Total: 1.213 (MW) / 9.702 (MB) Size of irrep 0 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Size of irrep 1 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 2 of tijab amplitudes: 0.022 (MW) / 0.173 (MB) Size of irrep 3 of tijab amplitudes: 0.057 (MW) / 0.460 (MB) Total: 0.158 (MW) / 1.265 (MB) Nuclear Rep. energy = 67.47055152302343 SCF energy = -225.50458547500443 One-electron energy = -136.23926058217705 Two-electron energy = 59.81521457416680 Reference energy = -225.50458547500591 *** tstop() called on nod13 at Thu Nov 6 15:22:28 2025 Module time: user time = 4.67 seconds = 0.08 minutes system time = 0.88 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2025.01 seconds = 33.75 minutes system time = 143.06 seconds = 2.38 minutes total time = 292 seconds = 4.87 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.470551523023431 SCF energy (wfn) = -225.504585475004433 Reference energy (file100) = -225.504585475005911 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6062372526304307 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606237252630431 0.000e+00 0.000000 0.000000 0.000000 0.145660 1 -0.589236926621923 1.029e-01 0.017527 0.037806 0.037806 0.148022 2 -0.612006702216925 4.079e-02 0.015953 0.033531 0.033531 0.157050 3 -0.618880108620044 1.688e-02 0.019431 0.040963 0.040963 0.164743 4 -0.618386605517680 3.194e-03 0.019793 0.041554 0.041554 0.164976 5 -0.618598416708916 1.232e-03 0.019996 0.041994 0.041994 0.164907 6 -0.618602262105843 2.581e-04 0.020031 0.042052 0.042052 0.164809 7 -0.618602032739152 6.860e-05 0.020036 0.042074 0.042074 0.164787 8 -0.618602852750043 2.394e-05 0.020039 0.042077 0.042077 0.164782 9 -0.618602657980934 7.920e-06 0.020040 0.042079 0.042079 0.164781 10 -0.618602180980502 3.298e-06 0.020040 0.042080 0.042080 0.164781 11 -0.618602289681291 1.341e-06 0.020040 0.042079 0.042079 0.164781 12 -0.618602163543044 6.432e-07 0.020040 0.042080 0.042080 0.164781 13 -0.618602144962094 2.206e-07 0.020040 0.042079 0.042079 0.164781 14 -0.618602158654604 7.593e-08 0.020040 0.042079 0.042079 0.164781 Iterations converged. Largest TIA Amplitudes: 8 54 -0.0318323051 5 40 0.0316441327 4 27 0.0298242420 2 3 -0.0246818495 2 1 -0.0242036967 4 26 0.0215778663 5 39 0.0198953449 2 0 0.0129052009 8 55 -0.0126336021 5 48 0.0120076029 Largest TIjAb Amplitudes: 9 9 54 54 -0.0237930968 8 8 54 54 -0.0230620441 9 9 40 40 -0.0229311503 2 2 54 54 -0.0228390063 5 5 40 40 -0.0223583911 4 4 40 40 -0.0221561948 3 3 40 40 -0.0219430335 3 3 54 54 -0.0215096474 3 9 40 27 -0.0213515950 9 3 27 40 -0.0213515950 SCF energy (wfn) = -225.504585475004433 Reference energy (file100) = -225.504585475005911 Opposite-spin MP2 correlation energy = -0.445787740665125 Same-spin MP2 correlation energy = -0.160449511965306 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606237252630431 * MP2 total energy = -226.110822727636332 Opposite-spin CCSD correlation energy = -0.483171604754031 Same-spin CCSD correlation energy = -0.135430553900574 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618602158654604 * CCSD total energy = -226.123187633660507 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.470551523023431 SCF energy (wfn) = -225.504585475004433 Reference energy (file100) = -225.504585475005911 CCSD energy (file100) = -0.618602158654604 Total CCSD energy (file100) = -226.123187633660507 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 70304 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025776644807110 * CCSD(T) total energy = -226.148964278467616 Psi4 stopped on: Thursday, 06 November 2025 03:22PM Psi4 wall time for execution: 0:00:13.52 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.0010206207261596577, -4.563328264413296e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.235111056147856, 0.0010206207261596577, 4.563328264413296e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:22:36 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 -0.001020620726 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.001020620726 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in ci symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.03417 B = 1717.25626 C = 1668.70500 [MHz] Nuclear repulsion = 67.443079736161508 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9519023899E-03. Reciprocal condition number of the overlap matrix is 4.2533069816E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 46 46 Au 46 46 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853270994420 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382934945523 -1.80530e+00 6.15453e-03 DIIS/ADIIS @RHF iter 2: -225.46184932766920 -1.80200e-02 5.24815e-03 DIIS/ADIIS @RHF iter 3: -225.50403210485581 -4.21828e-02 3.80694e-04 DIIS/ADIIS @RHF iter 4: -225.50435434832542 -3.22243e-04 3.92999e-05 DIIS @RHF iter 5: -225.50435985564224 -5.50732e-06 8.53817e-06 DIIS @RHF iter 6: -225.50436020596840 -3.50326e-07 1.79685e-06 DIIS @RHF iter 7: -225.50436021906646 -1.30981e-08 3.07468e-07 DIIS @RHF iter 8: -225.50436021949744 -4.30987e-10 8.41345e-08 DIIS @RHF iter 9: -225.50436021954150 -4.40536e-11 2.60830e-08 DIIS @RHF iter 10: -225.50436021954735 -5.85487e-12 6.70746e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Au -20.680087 1Ag -20.680086 2Ag -11.382726 2Au -11.382725 3Ag -1.517619 3Au -1.517604 4Ag -0.807954 4Au -0.807166 5Ag -0.634602 5Au -0.633900 6Ag -0.633568 6Au -0.633142 7Ag -0.564707 7Au -0.552297 Virtual: 8Au 0.065413 8Ag 0.076124 9Au 0.076447 10Au 0.082797 9Ag 0.088667 10Ag 0.098508 11Ag 0.126737 11Au 0.161060 12Au 0.164685 12Ag 0.165389 13Ag 0.166504 13Au 0.186046 14Ag 0.236126 14Au 0.237967 15Ag 0.248782 15Au 0.256018 16Au 0.264418 16Ag 0.288696 17Au 0.333098 17Ag 0.344693 18Au 0.400941 18Ag 0.432441 19Au 0.486071 19Ag 0.489084 20Au 0.528269 20Ag 0.545941 21Ag 0.595793 21Au 0.597623 22Ag 0.608282 22Au 0.626751 23Ag 0.694786 24Ag 0.748085 23Au 0.748794 24Au 0.754323 25Ag 0.762016 25Au 0.872640 26Au 0.927131 26Ag 0.928145 27Au 1.035902 28Au 1.040320 27Ag 1.042504 28Ag 1.094713 29Ag 1.109018 29Au 1.133145 30Au 1.205239 30Ag 1.206956 31Ag 1.219506 31Au 1.227779 32Au 1.437162 32Ag 1.443560 33Au 1.631615 34Au 1.640875 33Ag 1.640986 34Ag 1.671521 35Au 1.677748 35Ag 1.682072 36Au 1.701435 36Ag 1.760811 37Au 1.953694 37Ag 1.959573 38Ag 1.966783 38Au 2.009177 39Ag 2.105156 39Au 2.183343 40Ag 2.221188 40Au 2.236054 41Ag 2.968520 41Au 2.997269 42Au 3.542273 42Ag 3.555135 43Ag 3.568095 43Au 3.579632 44Au 3.670048 44Ag 3.670101 45Au 3.671372 45Ag 3.683562 46Ag 4.016163 46Au 4.036475 Final Occupation by Irrep: Ag Au DOCC [ 7, 7 ] NA [ 7, 7 ] NB [ 7, 7 ] @RHF Final Energy: -225.50436021954735 => Energetics <= Nuclear Repulsion Energy = 67.4430797361615078 One-Electron Energy = -441.0385161002119503 Two-Electron Energy = 148.0910761445030914 Total Energy = -225.5043602195473511 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:22:38 2025 Module time: user time = 13.92 seconds = 0.23 minutes system time = 0.40 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2113.25 seconds = 35.22 minutes system time = 148.75 seconds = 2.48 minutes total time = 302 seconds = 5.03 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 46 46 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 4363141 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:22:39 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 46 2 5 0 39 0 Au 46 2 5 0 39 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 = -216.53742277311957 Size of irrep 0 of integrals: 9.254 (MW) / 74.030 (MB) Size of irrep 1 of integrals: 9.254 (MW) / 74.030 (MB) Total: 18.508 (MW) / 148.060 (MB) Size of irrep 0 of integrals: 1.186 (MW) / 9.491 (MB) Size of irrep 1 of integrals: 1.186 (MW) / 9.491 (MB) Total: 2.373 (MW) / 18.982 (MB) Size of irrep 0 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Size of irrep 1 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Total: 0.304 (MW) / 2.434 (MB) Nuclear Rep. energy = 67.44307973616151 SCF energy = -225.50436021954735 One-electron energy = -136.21491812870772 Two-electron energy = 59.80490094611729 Reference energy = -225.50436021954849 *** tstop() called on nod13 at Thu Nov 6 15:22:43 2025 Module time: user time = 23.45 seconds = 0.39 minutes system time = 1.42 seconds = 0.02 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2140.40 seconds = 35.67 minutes system time = 150.33 seconds = 2.51 minutes total time = 307 seconds = 5.12 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443079736161508 SCF energy (wfn) = -225.504360219547351 Reference energy (file100) = -225.504360219548488 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064800674704586 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480067470459 0.000e+00 0.000000 0.000000 0.000000 0.145738 1 -0.589366277941421 1.031e-01 0.017564 0.037891 0.037891 0.148049 2 -0.612179146508614 4.089e-02 0.015979 0.033593 0.033593 0.157077 3 -0.619069883436231 1.691e-02 0.019466 0.041045 0.041045 0.164783 4 -0.618574896834500 3.203e-03 0.019830 0.041640 0.041640 0.165016 5 -0.618787484607055 1.236e-03 0.020034 0.042081 0.042081 0.164947 6 -0.618791290055816 2.589e-04 0.020069 0.042140 0.042140 0.164848 7 -0.618791061535536 6.882e-05 0.020075 0.042162 0.042162 0.164826 8 -0.618791884893646 2.402e-05 0.020077 0.042165 0.042165 0.164821 9 -0.618791688884584 7.953e-06 0.020078 0.042167 0.042167 0.164820 10 -0.618791209637825 3.313e-06 0.020079 0.042168 0.042168 0.164820 11 -0.618791318885725 1.347e-06 0.020078 0.042168 0.042168 0.164820 12 -0.618791192080132 6.470e-07 0.020079 0.042168 0.042168 0.164820 13 -0.618791173274912 2.218e-07 0.020078 0.042168 0.042168 0.164820 14 -0.618791187081983 7.639e-08 0.020078 0.042168 0.042168 0.164820 Iterations converged. Largest TIA Amplitudes: 8 42 -0.0319520427 7 43 0.0317002563 3 5 0.0298619966 2 4 -0.0246981900 2 1 -0.0242412613 3 2 0.0216855372 7 39 0.0199782910 2 0 0.0130630936 8 44 -0.0125542290 7 66 0.0120115873 Largest TIjAb Amplitudes: 9 9 42 42 -0.0238546278 8 8 42 42 -0.0231633945 2 2 42 42 -0.0229387950 9 9 43 43 -0.0229093209 7 7 43 43 -0.0223581402 3 3 43 43 -0.0221560991 4 4 43 43 -0.0219192568 4 4 42 42 -0.0215652157 4 9 43 5 -0.0213184790 9 4 5 43 -0.0213184790 SCF energy (wfn) = -225.504360219547351 Reference energy (file100) = -225.504360219548488 Opposite-spin MP2 correlation energy = -0.445956314258037 Same-spin MP2 correlation energy = -0.160523753212422 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480067470459 * MP2 total energy = -226.110840287018959 Opposite-spin CCSD correlation energy = -0.483327030634600 Same-spin CCSD correlation energy = -0.135464156447382 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791187081983 * CCSD total energy = -226.123151406630484 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443079736161508 SCF energy (wfn) = -225.504360219547351 Reference energy (file100) = -225.504360219548488 CCSD energy (file100) = -0.618791187081983 Total CCSD energy (file100) = -226.123151406630484 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 237276 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814534947823 * CCSD(T) total energy = -226.148965941578297 Psi4 stopped on: Thursday, 06 November 2025 03:22PM Psi4 wall time for execution: 0:00:19.62 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -4.563328264413296e-16, 4.968320408906546, -0.0008840239750924163, 1.3021738883606564, -3.235111056147856, 0.0, 4.563328264413296e-16, -4.968320408906546, 0.0008840239750924163], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:22:55 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 -0.000884023975 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000884023975 15.994914619570 Running in ci symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.05771 B = 1717.25624 C = 1668.70500 [MHz] Nuclear repulsion = 67.443081102771544 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9519022212E-03. Reciprocal condition number of the overlap matrix is 4.2533065259E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 46 46 Au 46 46 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853284448598 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382936751413 -1.80530e+00 6.15453e-03 DIIS/ADIIS @RHF iter 2: -225.46184934867262 -1.80200e-02 5.24815e-03 DIIS/ADIIS @RHF iter 3: -225.50403211592959 -4.21828e-02 3.80694e-04 DIIS/ADIIS @RHF iter 4: -225.50435435940042 -3.22243e-04 3.92999e-05 DIIS @RHF iter 5: -225.50435986671533 -5.50731e-06 8.53817e-06 DIIS @RHF iter 6: -225.50436021704175 -3.50326e-07 1.79685e-06 DIIS @RHF iter 7: -225.50436023013992 -1.30982e-08 3.07468e-07 DIIS @RHF iter 8: -225.50436023057088 -4.30958e-10 8.41345e-08 DIIS @RHF iter 9: -225.50436023061508 -4.41958e-11 2.60830e-08 DIIS @RHF iter 10: -225.50436023062073 -5.65592e-12 6.70746e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Au -20.680087 1Ag -20.680086 2Ag -11.382726 2Au -11.382725 3Ag -1.517619 3Au -1.517604 4Ag -0.807954 4Au -0.807166 5Ag -0.634602 5Au -0.633900 6Ag -0.633568 6Au -0.633142 7Ag -0.564707 7Au -0.552297 Virtual: 8Au 0.065413 8Ag 0.076124 9Au 0.076447 10Au 0.082797 9Ag 0.088667 10Ag 0.098508 11Ag 0.126737 11Au 0.161060 12Au 0.164685 12Ag 0.165389 13Ag 0.166504 13Au 0.186046 14Ag 0.236126 14Au 0.237967 15Ag 0.248782 15Au 0.256018 16Au 0.264418 16Ag 0.288696 17Au 0.333098 17Ag 0.344693 18Au 0.400941 18Ag 0.432441 19Au 0.486071 19Ag 0.489084 20Au 0.528269 20Ag 0.545941 21Ag 0.595793 21Au 0.597623 22Ag 0.608282 22Au 0.626751 23Ag 0.694786 24Ag 0.748085 23Au 0.748794 24Au 0.754323 25Ag 0.762016 25Au 0.872640 26Au 0.927131 26Ag 0.928146 27Au 1.035902 28Au 1.040320 27Ag 1.042504 28Ag 1.094713 29Ag 1.109018 29Au 1.133145 30Au 1.205239 30Ag 1.206956 31Ag 1.219506 31Au 1.227779 32Au 1.437162 32Ag 1.443560 33Au 1.631615 34Au 1.640875 33Ag 1.640986 34Ag 1.671521 35Au 1.677748 35Ag 1.682072 36Au 1.701435 36Ag 1.760811 37Au 1.953695 37Ag 1.959573 38Ag 1.966783 38Au 2.009177 39Ag 2.105156 39Au 2.183343 40Ag 2.221188 40Au 2.236054 41Ag 2.968520 41Au 2.997269 42Au 3.542273 42Ag 3.555135 43Ag 3.568095 43Au 3.579632 44Au 3.670048 44Ag 3.670101 45Au 3.671372 45Ag 3.683562 46Ag 4.016163 46Au 4.036475 Final Occupation by Irrep: Ag Au DOCC [ 7, 7 ] NA [ 7, 7 ] NB [ 7, 7 ] @RHF Final Energy: -225.50436023062073 => Energetics <= Nuclear Repulsion Energy = 67.4430811027715436 One-Electron Energy = -441.0385187536027161 Two-Electron Energy = 148.0910774202104392 Total Energy = -225.5043602306207333 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:22:57 2025 Module time: user time = 12.75 seconds = 0.21 minutes system time = 0.28 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2269.57 seconds = 37.83 minutes system time = 158.21 seconds = 2.64 minutes total time = 321 seconds = 5.35 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 46 46 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 4294237 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:22:58 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 46 2 5 0 39 0 Au 46 2 5 0 39 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 = -216.53742347519980 Size of irrep 0 of integrals: 9.254 (MW) / 74.030 (MB) Size of irrep 1 of integrals: 9.254 (MW) / 74.030 (MB) Total: 18.508 (MW) / 148.060 (MB) Size of irrep 0 of integrals: 1.186 (MW) / 9.491 (MB) Size of irrep 1 of integrals: 1.186 (MW) / 9.491 (MB) Total: 2.373 (MW) / 18.982 (MB) Size of irrep 0 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Size of irrep 1 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Total: 0.304 (MW) / 2.434 (MB) Nuclear Rep. energy = 67.44308110277154 SCF energy = -225.50436023062073 One-electron energy = -136.21491931136012 Two-electron energy = 59.80490145316610 Reference energy = -225.50436023062227 *** tstop() called on nod13 at Thu Nov 6 15:23:02 2025 Module time: user time = 22.92 seconds = 0.38 minutes system time = 1.70 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2296.12 seconds = 38.27 minutes system time = 160.09 seconds = 2.67 minutes total time = 326 seconds = 5.43 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443081102771544 SCF energy (wfn) = -225.504360230620733 Reference energy (file100) = -225.504360230622268 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064800557644427 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480055764443 0.000e+00 0.000000 0.000000 0.000000 0.145738 1 -0.589366271755161 1.031e-01 0.017564 0.037891 0.037891 0.148049 2 -0.612179138208868 4.089e-02 0.015979 0.033593 0.033593 0.157077 3 -0.619069874301853 1.691e-02 0.019466 0.041045 0.041045 0.164783 4 -0.618574887772842 3.203e-03 0.019830 0.041640 0.041640 0.165016 5 -0.618787475507022 1.236e-03 0.020034 0.042081 0.042081 0.164947 6 -0.618791280958009 2.589e-04 0.020069 0.042140 0.042140 0.164848 7 -0.618791052437424 6.882e-05 0.020075 0.042162 0.042162 0.164826 8 -0.618791875795388 2.402e-05 0.020077 0.042165 0.042165 0.164821 9 -0.618791679786449 7.953e-06 0.020078 0.042167 0.042167 0.164820 10 -0.618791200539752 3.313e-06 0.020079 0.042168 0.042168 0.164820 11 -0.618791309787636 1.347e-06 0.020078 0.042168 0.042168 0.164820 12 -0.618791182982064 6.470e-07 0.020079 0.042168 0.042168 0.164820 13 -0.618791164176853 2.218e-07 0.020078 0.042168 0.042168 0.164820 14 -0.618791177983919 7.639e-08 0.020078 0.042168 0.042168 0.164820 Iterations converged. Largest TIA Amplitudes: 8 42 -0.0319520327 7 43 0.0317002531 3 5 0.0298619953 2 4 -0.0246981891 2 1 -0.0242412609 3 2 0.0216855312 7 39 0.0199782875 2 0 0.0130630833 8 44 -0.0125542431 7 66 0.0120115867 Largest TIjAb Amplitudes: 9 9 42 42 -0.0238546188 8 8 42 42 -0.0231633830 2 2 42 42 -0.0229387835 9 9 43 43 -0.0229093216 7 7 43 43 -0.0223581394 3 3 43 43 -0.0221560981 4 4 43 43 -0.0219192573 4 4 42 42 -0.0215652073 4 9 43 5 -0.0213184809 9 4 5 43 -0.0213184809 SCF energy (wfn) = -225.504360230620733 Reference energy (file100) = -225.504360230622268 Opposite-spin MP2 correlation energy = -0.445956306113163 Same-spin MP2 correlation energy = -0.160523749651280 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480055764443 * MP2 total energy = -226.110840286386718 Opposite-spin CCSD correlation energy = -0.483327023103437 Same-spin CCSD correlation energy = -0.135464154880482 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791177983919 * CCSD total energy = -226.123151408606191 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443081102771544 SCF energy (wfn) = -225.504360230620733 Reference energy (file100) = -225.504360230622268 CCSD energy (file100) = -0.618791177983919 Total CCSD energy (file100) = -226.123151408606191 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 237276 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814533125295 * CCSD(T) total energy = -226.148965941731490 Psi4 stopped on: Thursday, 06 November 2025 03:23PM Psi4 wall time for execution: 0:00:18.52 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0010206207261596577, -4.563328264413296e-16, 4.968320408906546, 0.0008840239750924163, 1.3021738883606564, -3.235111056147856, -0.0010206207261596577, 4.563328264413296e-16, -4.968320408906546, -0.0008840239750924163], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:23:14 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.001020620726 12.000000000000 O -0.000000000000 4.968320408907 0.000884023975 15.994914619570 C 1.302173888361 -3.235111056148 -0.001020620726 12.000000000000 O 0.000000000000 -4.968320408907 -0.000884023975 15.994914619570 Running in ci symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.06394 B = 1717.25619 C = 1668.70496 [MHz] Nuclear repulsion = 67.443084237284893 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9519020244E-03. Reciprocal condition number of the overlap matrix is 4.2533061293E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 46 46 Au 46 46 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853323089151 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382942319859 -1.80530e+00 6.15453e-03 DIIS/ADIIS @RHF iter 2: -225.46184941179013 -1.80200e-02 5.24814e-03 DIIS/ADIIS @RHF iter 3: -225.50403214839679 -4.21827e-02 3.80694e-04 DIIS/ADIIS @RHF iter 4: -225.50435439177073 -3.22243e-04 3.92998e-05 DIIS @RHF iter 5: -225.50435989908007 -5.50731e-06 8.53817e-06 DIIS @RHF iter 6: -225.50436024940535 -3.50325e-07 1.79685e-06 DIIS @RHF iter 7: -225.50436026250370 -1.30983e-08 3.07467e-07 DIIS @RHF iter 8: -225.50436026293454 -4.30845e-10 8.41343e-08 DIIS @RHF iter 9: -225.50436026297905 -4.45084e-11 2.60831e-08 DIIS @RHF iter 10: -225.50436026298485 -5.79803e-12 6.70745e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Au -20.680087 1Ag -20.680086 2Ag -11.382726 2Au -11.382725 3Ag -1.517619 3Au -1.517604 4Ag -0.807954 4Au -0.807166 5Ag -0.634602 5Au -0.633900 6Ag -0.633568 6Au -0.633142 7Ag -0.564707 7Au -0.552297 Virtual: 8Au 0.065413 8Ag 0.076124 9Au 0.076447 10Au 0.082797 9Ag 0.088667 10Ag 0.098508 11Ag 0.126737 11Au 0.161060 12Au 0.164685 12Ag 0.165389 13Ag 0.166504 13Au 0.186046 14Ag 0.236126 14Au 0.237967 15Ag 0.248782 15Au 0.256018 16Au 0.264418 16Ag 0.288696 17Au 0.333098 17Ag 0.344693 18Au 0.400941 18Ag 0.432441 19Au 0.486071 19Ag 0.489084 20Au 0.528269 20Ag 0.545941 21Ag 0.595793 21Au 0.597623 22Ag 0.608282 22Au 0.626751 23Ag 0.694786 24Ag 0.748085 23Au 0.748794 24Au 0.754323 25Ag 0.762016 25Au 0.872640 26Au 0.927131 26Ag 0.928146 27Au 1.035902 28Au 1.040320 27Ag 1.042504 28Ag 1.094713 29Ag 1.109018 29Au 1.133145 30Au 1.205239 30Ag 1.206956 31Ag 1.219506 31Au 1.227779 32Au 1.437162 32Ag 1.443560 33Au 1.631615 34Au 1.640875 33Ag 1.640986 34Ag 1.671521 35Au 1.677748 35Ag 1.682072 36Au 1.701435 36Ag 1.760811 37Au 1.953695 37Ag 1.959573 38Ag 1.966783 38Au 2.009178 39Ag 2.105156 39Au 2.183343 40Ag 2.221188 40Au 2.236054 41Ag 2.968521 41Au 2.997269 42Au 3.542273 42Ag 3.555135 43Ag 3.568095 43Au 3.579632 44Au 3.670048 44Ag 3.670101 45Au 3.671372 45Ag 3.683562 46Ag 4.016163 46Au 4.036475 Final Occupation by Irrep: Ag Au DOCC [ 7, 7 ] NA [ 7, 7 ] NB [ 7, 7 ] @RHF Final Energy: -225.50436026298485 => Energetics <= Nuclear Repulsion Energy = 67.4430842372848929 One-Electron Energy = -441.0385247388284142 Two-Electron Energy = 148.0910802385586749 Total Energy = -225.5043602629848465 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:23:16 2025 Module time: user time = 13.49 seconds = 0.22 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2417.05 seconds = 40.28 minutes system time = 167.40 seconds = 2.79 minutes total time = 340 seconds = 5.67 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 46 46 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 4435994 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:23:17 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 46 2 5 0 39 0 Au 46 2 5 0 39 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 = -216.53742503075773 Size of irrep 0 of integrals: 9.254 (MW) / 74.030 (MB) Size of irrep 1 of integrals: 9.254 (MW) / 74.030 (MB) Total: 18.508 (MW) / 148.060 (MB) Size of irrep 0 of integrals: 1.186 (MW) / 9.491 (MB) Size of irrep 1 of integrals: 1.186 (MW) / 9.491 (MB) Total: 2.373 (MW) / 18.982 (MB) Size of irrep 0 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Size of irrep 1 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Total: 0.304 (MW) / 2.434 (MB) Nuclear Rep. energy = 67.44308423728489 SCF energy = -225.50436026298485 One-electron energy = -136.21492200601176 Two-electron energy = 59.80490253649824 Reference energy = -225.50436026298635 *** tstop() called on nod13 at Thu Nov 6 15:23:21 2025 Module time: user time = 23.89 seconds = 0.40 minutes system time = 1.49 seconds = 0.02 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2444.69 seconds = 40.74 minutes system time = 169.10 seconds = 2.82 minutes total time = 345 seconds = 5.75 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443084237284893 SCF energy (wfn) = -225.504360262984846 Reference energy (file100) = -225.504360262986353 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064800210534751 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480021053475 0.000e+00 0.000000 0.000000 0.000000 0.145738 1 -0.589366253225226 1.031e-01 0.017564 0.037891 0.037891 0.148049 2 -0.612179113544330 4.089e-02 0.015979 0.033593 0.033593 0.157077 3 -0.619069847172740 1.691e-02 0.019466 0.041045 0.041045 0.164783 4 -0.618574860854540 3.203e-03 0.019830 0.041640 0.041640 0.165016 5 -0.618787448478441 1.236e-03 0.020034 0.042081 0.042081 0.164947 6 -0.618791253934729 2.589e-04 0.020069 0.042140 0.042140 0.164848 7 -0.618791025414264 6.882e-05 0.020075 0.042162 0.042162 0.164826 8 -0.618791848771725 2.402e-05 0.020077 0.042165 0.042165 0.164821 9 -0.618791652762896 7.953e-06 0.020078 0.042167 0.042167 0.164820 10 -0.618791173516571 3.313e-06 0.020078 0.042168 0.042168 0.164820 11 -0.618791282764367 1.347e-06 0.020078 0.042168 0.042168 0.164820 12 -0.618791155958902 6.470e-07 0.020078 0.042168 0.042168 0.164820 13 -0.618791137153723 2.218e-07 0.020078 0.042168 0.042168 0.164820 14 -0.618791150960772 7.639e-08 0.020078 0.042168 0.042168 0.164820 Iterations converged. Largest TIA Amplitudes: 8 42 -0.0319520167 7 43 0.0317002453 3 5 0.0298619898 2 4 -0.0246981872 2 1 -0.0242412554 3 2 0.0216855162 7 39 0.0199782754 2 0 0.0130630602 8 44 -0.0125542523 7 66 0.0120115861 Largest TIjAb Amplitudes: 9 9 42 42 -0.0238546114 8 8 42 42 -0.0231633702 2 2 42 42 -0.0229387709 9 9 43 43 -0.0229093249 7 7 43 43 -0.0223581397 3 3 43 43 -0.0221560985 4 4 43 43 -0.0219192610 4 4 42 42 -0.0215652010 4 9 43 5 -0.0213184856 9 4 5 43 -0.0213184856 SCF energy (wfn) = -225.504360262984846 Reference energy (file100) = -225.504360262986353 Opposite-spin MP2 correlation energy = -0.445956282037214 Same-spin MP2 correlation energy = -0.160523739016261 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480021053475 * MP2 total energy = -226.110840284039824 Opposite-spin CCSD correlation energy = -0.483327000932670 Same-spin CCSD correlation energy = -0.135464150028102 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791150960772 * CCSD total energy = -226.123151413947113 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443084237284893 SCF energy (wfn) = -225.504360262984846 Reference energy (file100) = -225.504360262986353 CCSD energy (file100) = -0.618791150960772 Total CCSD energy (file100) = -226.123151413947113 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 237276 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814527704497 * CCSD(T) total energy = -226.148965941651625 Psi4 stopped on: Thursday, 06 November 2025 03:23PM Psi4 wall time for execution: 0:00:22.05 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.0010206207261596577, -4.563328264413296e-16, 4.968320408906546, -0.0008840239750924163, 1.3021738883606564, -3.235111056147856, 0.0010206207261596577, 4.563328264413296e-16, -4.968320408906546, 0.0008840239750924163], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:23:36 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 -0.001020620726 12.000000000000 O -0.000000000000 4.968320408907 -0.000884023975 15.994914619570 C 1.302173888361 -3.235111056148 0.001020620726 12.000000000000 O 0.000000000000 -4.968320408907 0.000884023975 15.994914619570 Running in ci symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.06394 B = 1717.25619 C = 1668.70496 [MHz] Nuclear repulsion = 67.443084237284893 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9519020244E-03. Reciprocal condition number of the overlap matrix is 4.2533061293E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 46 46 Au 46 46 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853323089148 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382942319868 -1.80530e+00 6.15453e-03 DIIS/ADIIS @RHF iter 2: -225.46184941179007 -1.80200e-02 5.24814e-03 DIIS/ADIIS @RHF iter 3: -225.50403214839713 -4.21827e-02 3.80694e-04 DIIS/ADIIS @RHF iter 4: -225.50435439177073 -3.22243e-04 3.92998e-05 DIIS @RHF iter 5: -225.50435989907999 -5.50731e-06 8.53817e-06 DIIS @RHF iter 6: -225.50436024940524 -3.50325e-07 1.79685e-06 DIIS @RHF iter 7: -225.50436026250389 -1.30987e-08 3.07467e-07 DIIS @RHF iter 8: -225.50436026293431 -4.30418e-10 8.41343e-08 DIIS @RHF iter 9: -225.50436026297896 -4.46505e-11 2.60831e-08 DIIS @RHF iter 10: -225.50436026298482 -5.85487e-12 6.70745e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Au -20.680087 1Ag -20.680086 2Ag -11.382726 2Au -11.382725 3Ag -1.517619 3Au -1.517604 4Ag -0.807954 4Au -0.807166 5Ag -0.634602 5Au -0.633900 6Ag -0.633568 6Au -0.633142 7Ag -0.564707 7Au -0.552297 Virtual: 8Au 0.065413 8Ag 0.076124 9Au 0.076447 10Au 0.082797 9Ag 0.088667 10Ag 0.098508 11Ag 0.126737 11Au 0.161060 12Au 0.164685 12Ag 0.165389 13Ag 0.166504 13Au 0.186046 14Ag 0.236126 14Au 0.237967 15Ag 0.248782 15Au 0.256018 16Au 0.264418 16Ag 0.288696 17Au 0.333098 17Ag 0.344693 18Au 0.400941 18Ag 0.432441 19Au 0.486071 19Ag 0.489084 20Au 0.528269 20Ag 0.545941 21Ag 0.595793 21Au 0.597623 22Ag 0.608282 22Au 0.626751 23Ag 0.694786 24Ag 0.748085 23Au 0.748794 24Au 0.754323 25Ag 0.762016 25Au 0.872640 26Au 0.927131 26Ag 0.928146 27Au 1.035902 28Au 1.040320 27Ag 1.042504 28Ag 1.094713 29Ag 1.109018 29Au 1.133145 30Au 1.205239 30Ag 1.206956 31Ag 1.219506 31Au 1.227779 32Au 1.437162 32Ag 1.443560 33Au 1.631615 34Au 1.640875 33Ag 1.640986 34Ag 1.671521 35Au 1.677748 35Ag 1.682072 36Au 1.701435 36Ag 1.760811 37Au 1.953695 37Ag 1.959573 38Ag 1.966783 38Au 2.009178 39Ag 2.105156 39Au 2.183343 40Ag 2.221188 40Au 2.236054 41Ag 2.968521 41Au 2.997269 42Au 3.542273 42Ag 3.555135 43Ag 3.568095 43Au 3.579632 44Au 3.670048 44Ag 3.670101 45Au 3.671372 45Ag 3.683562 46Ag 4.016163 46Au 4.036475 Final Occupation by Irrep: Ag Au DOCC [ 7, 7 ] NA [ 7, 7 ] NB [ 7, 7 ] @RHF Final Energy: -225.50436026298482 => Energetics <= Nuclear Repulsion Energy = 67.4430842372848929 One-Electron Energy = -441.0385247388284711 Two-Electron Energy = 148.0910802385587601 Total Energy = -225.5043602629848181 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 -0.0000000 -0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:23:38 2025 Module time: user time = 14.59 seconds = 0.24 minutes system time = 0.32 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2598.74 seconds = 43.31 minutes system time = 178.83 seconds = 2.98 minutes total time = 362 seconds = 6.03 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 46 46 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 4435994 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:23:39 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ag 46 2 5 0 39 0 Au 46 2 5 0 39 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 = -216.53742503075762 Size of irrep 0 of integrals: 9.254 (MW) / 74.030 (MB) Size of irrep 1 of integrals: 9.254 (MW) / 74.030 (MB) Total: 18.508 (MW) / 148.060 (MB) Size of irrep 0 of integrals: 1.186 (MW) / 9.491 (MB) Size of irrep 1 of integrals: 1.186 (MW) / 9.491 (MB) Total: 2.373 (MW) / 18.982 (MB) Size of irrep 0 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Size of irrep 1 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Total: 0.304 (MW) / 2.434 (MB) Nuclear Rep. energy = 67.44308423728489 SCF energy = -225.50436026298482 One-electron energy = -136.21492200601185 Two-electron energy = 59.80490253649813 Reference energy = -225.50436026298644 *** tstop() called on nod13 at Thu Nov 6 15:23:44 2025 Module time: user time = 29.49 seconds = 0.49 minutes system time = 1.68 seconds = 0.03 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2631.89 seconds = 43.86 minutes system time = 180.69 seconds = 3.01 minutes total time = 368 seconds = 6.13 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443084237284893 SCF energy (wfn) = -225.504360262984818 Reference energy (file100) = -225.504360262986438 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064800210534838 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480021053484 0.000e+00 0.000000 0.000000 0.000000 0.145738 1 -0.589366253225233 1.031e-01 0.017564 0.037891 0.037891 0.148049 2 -0.612179113544337 4.089e-02 0.015979 0.033593 0.033593 0.157077 3 -0.619069847172746 1.691e-02 0.019466 0.041045 0.041045 0.164783 4 -0.618574860854547 3.203e-03 0.019830 0.041640 0.041640 0.165016 5 -0.618787448478447 1.236e-03 0.020034 0.042081 0.042081 0.164947 6 -0.618791253934736 2.589e-04 0.020069 0.042140 0.042140 0.164848 7 -0.618791025414271 6.882e-05 0.020075 0.042162 0.042162 0.164826 8 -0.618791848771732 2.402e-05 0.020077 0.042165 0.042165 0.164821 9 -0.618791652762903 7.953e-06 0.020078 0.042167 0.042167 0.164820 10 -0.618791173516578 3.313e-06 0.020078 0.042168 0.042168 0.164820 11 -0.618791282764374 1.347e-06 0.020078 0.042168 0.042168 0.164820 12 -0.618791155958909 6.470e-07 0.020078 0.042168 0.042168 0.164820 13 -0.618791137153729 2.218e-07 0.020078 0.042168 0.042168 0.164820 14 -0.618791150960780 7.639e-08 0.020078 0.042168 0.042168 0.164820 Iterations converged. Largest TIA Amplitudes: 8 42 -0.0319520167 7 43 0.0317002453 3 5 0.0298619898 2 4 -0.0246981872 2 1 -0.0242412554 3 2 0.0216855162 7 39 0.0199782754 2 0 0.0130630602 8 44 -0.0125542523 7 66 0.0120115861 Largest TIjAb Amplitudes: 9 9 42 42 -0.0238546114 8 8 42 42 -0.0231633702 2 2 42 42 -0.0229387709 9 9 43 43 -0.0229093249 7 7 43 43 -0.0223581397 3 3 43 43 -0.0221560985 4 4 43 43 -0.0219192610 4 4 42 42 -0.0215652010 4 9 43 5 -0.0213184856 9 4 5 43 -0.0213184856 SCF energy (wfn) = -225.504360262984818 Reference energy (file100) = -225.504360262986438 Opposite-spin MP2 correlation energy = -0.445956282037221 Same-spin MP2 correlation energy = -0.160523739016263 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480021053484 * MP2 total energy = -226.110840284039909 Opposite-spin CCSD correlation energy = -0.483327000932676 Same-spin CCSD correlation energy = -0.135464150028104 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791150960780 * CCSD total energy = -226.123151413947227 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443084237284893 SCF energy (wfn) = -225.504360262984818 Reference energy (file100) = -225.504360262986438 CCSD energy (file100) = -0.618791150960780 Total CCSD energy (file100) = -226.123151413947227 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 237276 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814527704497 * CCSD(T) total energy = -226.148965941651710 Psi4 stopped on: Thursday, 06 November 2025 03:23PM Psi4 wall time for execution: 0:00:16.53 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606566, 3.235111056147856, -0.0007714641921869163, -7.605547107366232e-16, 4.968320408906546, 0.0005787821020886369, 1.3021738883606566, -3.235111056147856, -0.0007714641921869163, 7.605547107366232e-16, -4.968320408906546, 0.0005787821020886369], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:23:52 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2 Full point group: C2 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 -0.000771464192 12.000000000000 O -0.000000000000 4.968320408907 0.000578782102 15.994914619570 C 1.302173888361 -3.235111056148 -0.000771464192 12.000000000000 O 0.000000000000 -4.968320408907 0.000578782102 15.994914619570 Running in c2 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02181 B = 1717.25623 C = 1668.70504 [MHz] Nuclear repulsion = 67.443076209884310 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.9519026440E-03. Reciprocal condition number of the overlap matrix is 4.2533074931E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 46 46 B 46 46 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853231379966 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382929277461 -1.80530e+00 6.15453e-03 DIIS/ADIIS @RHF iter 2: -225.46184926310266 -1.80200e-02 5.24815e-03 DIIS/ADIIS @RHF iter 3: -225.50403207163365 -4.21828e-02 3.80694e-04 DIIS/ADIIS @RHF iter 4: -225.50435431521348 -3.22244e-04 3.92999e-05 DIIS @RHF iter 5: -225.50435982253617 -5.50732e-06 8.53818e-06 DIIS @RHF iter 6: -225.50436017286282 -3.50327e-07 1.79686e-06 DIIS @RHF iter 7: -225.50436018596110 -1.30983e-08 3.07469e-07 DIIS @RHF iter 8: -225.50436018639201 -4.30902e-10 8.41348e-08 DIIS @RHF iter 9: -225.50436018643671 -4.47073e-11 2.60831e-08 DIIS @RHF iter 10: -225.50436018644245 -5.74119e-12 6.70750e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1B -20.680087 1A -20.680086 2A -11.382726 2B -11.382726 3A -1.517619 3B -1.517604 4A -0.807954 4B -0.807166 5A -0.634602 6A -0.633900 5B -0.633568 6B -0.633142 7A -0.564707 7B -0.552297 Virtual: 8A 0.065413 9A 0.076124 8B 0.076447 9B 0.082797 10A 0.088667 10B 0.098508 11A 0.126737 11B 0.161060 12A 0.164685 13A 0.165389 12B 0.166504 13B 0.186046 14A 0.236126 14B 0.237967 15B 0.248782 15A 0.256018 16B 0.264418 16A 0.288696 17B 0.333098 17A 0.344693 18A 0.400941 19A 0.432441 18B 0.486071 19B 0.489085 20B 0.528269 20A 0.545941 21A 0.595792 22A 0.597624 21B 0.608282 22B 0.626751 23A 0.694786 23B 0.748085 24A 0.748794 24B 0.754323 25A 0.762016 25B 0.872640 26B 0.927131 26A 0.928145 27A 1.035901 27B 1.040320 28A 1.042504 28B 1.094713 29A 1.109018 29B 1.133145 30A 1.205239 30B 1.206956 31A 1.219506 31B 1.227779 32B 1.437162 32A 1.443560 33B 1.631615 33A 1.640875 34B 1.640986 34A 1.671521 35A 1.677748 35B 1.682072 36B 1.701435 36A 1.760811 37A 1.953694 38A 1.959573 37B 1.966783 38B 2.009177 39A 2.105156 39B 2.183342 40A 2.221188 40B 2.236053 41A 2.968520 41B 2.997269 42A 3.542273 43A 3.555135 42B 3.568095 43B 3.579632 44B 3.670048 45B 3.670102 44A 3.671372 45A 3.683562 46A 4.016163 46B 4.036475 Final Occupation by Irrep: A B DOCC [ 7, 7 ] NA [ 7, 7 ] NB [ 7, 7 ] @RHF Final Energy: -225.50436018644245 => Energetics <= Nuclear Repulsion Energy = 67.4430762098843104 One-Electron Energy = -441.0385093409777824 Two-Electron Energy = 148.0910729446510459 Total Energy = -225.5043601864424545 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 : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : -0.0001855 0.0000029 -0.0001826 Magnitude : 0.0001826 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:23:54 2025 Module time: user time = 13.13 seconds = 0.22 minutes system time = 0.28 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2725.43 seconds = 45.42 minutes system time = 186.66 seconds = 3.11 minutes total time = 378 seconds = 6.30 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 18 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 46 46 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 4221385 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:23:56 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 46 2 5 0 39 0 B 46 2 5 0 39 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 = -216.53742102168431 Size of irrep 0 of integrals: 9.254 (MW) / 74.030 (MB) Size of irrep 1 of integrals: 9.254 (MW) / 74.030 (MB) Total: 18.508 (MW) / 148.060 (MB) Size of irrep 0 of integrals: 1.186 (MW) / 9.491 (MB) Size of irrep 1 of integrals: 1.186 (MW) / 9.491 (MB) Total: 2.373 (MW) / 18.982 (MB) Size of irrep 0 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Size of irrep 1 of tijab amplitudes: 0.152 (MW) / 1.217 (MB) Total: 0.304 (MW) / 2.434 (MB) Nuclear Rep. energy = 67.44307620988431 SCF energy = -225.50436018644245 One-electron energy = -136.21491505479764 Two-electron energy = 59.80489968015383 Reference energy = -225.50436018644382 *** tstop() called on nod13 at Thu Nov 6 15:23:59 2025 Module time: user time = 23.18 seconds = 0.39 minutes system time = 1.66 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2752.27 seconds = 45.87 minutes system time = 188.48 seconds = 3.14 minutes total time = 383 seconds = 6.38 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443076209884310 SCF energy (wfn) = -225.504360186442455 Reference energy (file100) = -225.504360186443819 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064801027095599 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480102709560 0.000e+00 0.000000 0.000000 0.000000 0.145738 1 -0.589366296730711 1.031e-01 0.017564 0.037891 0.037891 0.148049 2 -0.612179171538507 4.089e-02 0.015979 0.033593 0.033593 0.157077 3 -0.619069911001875 1.691e-02 0.019466 0.041045 0.041045 0.164783 4 -0.618574924185790 3.203e-03 0.019830 0.041640 0.041640 0.165016 5 -0.618787512069712 1.236e-03 0.020034 0.042081 0.042081 0.164947 6 -0.618791317512778 2.589e-04 0.020069 0.042140 0.042140 0.164848 7 -0.618791088992354 6.882e-05 0.020075 0.042162 0.042162 0.164826 8 -0.618791912350944 2.402e-05 0.020077 0.042165 0.042165 0.164821 9 -0.618791716341773 7.953e-06 0.020078 0.042167 0.042167 0.164820 10 -0.618791237094637 3.313e-06 0.020079 0.042168 0.042168 0.164820 11 -0.618791346342623 1.347e-06 0.020078 0.042168 0.042168 0.164820 12 -0.618791219536924 6.470e-07 0.020079 0.042168 0.042168 0.164820 13 -0.618791200731668 2.218e-07 0.020078 0.042168 0.042168 0.164820 14 -0.618791214538757 7.639e-08 0.020078 0.042168 0.042168 0.164820 Iterations converged. Largest TIA Amplitudes: 8 42 -0.0319520403 3 4 -0.0316998781 7 43 0.0298619894 2 5 -0.0246978558 2 2 -0.0242412575 7 41 0.0216855258 3 0 0.0199782948 2 1 0.0130631160 8 44 -0.0125542230 3 27 0.0120115381 Largest TIjAb Amplitudes: 9 9 42 42 -0.0238546311 8 8 42 42 -0.0231633828 2 2 42 42 -0.0229387860 9 9 4 4 -0.0229091370 3 3 4 4 -0.0223576468 7 7 4 4 -0.0221555989 4 4 4 4 -0.0219191004 4 4 42 42 -0.0215652185 4 9 4 43 0.0213182855 9 4 43 4 0.0213182855 SCF energy (wfn) = -225.504360186442455 Reference energy (file100) = -225.504360186443819 Opposite-spin MP2 correlation energy = -0.445956338695646 Same-spin MP2 correlation energy = -0.160523764013914 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480102709560 * MP2 total energy = -226.110840289153373 Opposite-spin CCSD correlation energy = -0.483327053153705 Same-spin CCSD correlation energy = -0.135464161385051 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791214538757 * CCSD total energy = -226.123151400982579 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443076209884310 SCF energy (wfn) = -225.504360186442455 Reference energy (file100) = -225.504360186443819 CCSD energy (file100) = -0.618791214538757 Total CCSD energy (file100) = -226.123151400982579 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 237276 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814540457364 * CCSD(T) total energy = -226.148965941439940 Psi4 stopped on: Thursday, 06 November 2025 03:24PM Psi4 wall time for execution: 0:00:14.82 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3029453525528434, 3.235111056147856, 0.0, 0.0005787821020881806, 4.968320408906546, 0.0, 1.3014024241684694, -3.235111056147856, 0.0, 0.0005787821020890933, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:24:07 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302945352553 3.235111056148 0.000000000000 12.000000000000 O 0.000578782102 4.968320408907 0.000000000000 15.994914619570 C 1.301402424168 -3.235111056148 0.000000000000 12.000000000000 O 0.000578782102 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02229 B = 1717.25627 C = 1668.70500 [MHz] Nuclear repulsion = 67.443085518456968 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028513184E-03. Reciprocal condition number of the overlap matrix is 3.9059923693E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853298972325 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382842822520 -1.80530e+00 5.73137e-03 DIIS/ADIIS @RHF iter 2: -225.46184829900957 -1.80199e-02 4.88731e-03 DIIS/ADIIS @RHF iter 3: -225.50403327856017 -4.21850e-02 3.52856e-04 DIIS/ADIIS @RHF iter 4: -225.50435357395185 -3.20295e-04 3.66257e-05 DIIS @RHF iter 5: -225.50435908004357 -5.50609e-06 8.13259e-06 DIIS @RHF iter 6: -225.50435942860062 -3.48557e-07 2.54328e-06 DIIS @RHF iter 7: -225.50435944526862 -1.66680e-08 1.33133e-06 DIIS @RHF iter 8: -225.50435944900732 -3.73871e-09 1.84585e-07 DIIS @RHF iter 9: -225.50435944917444 -1.67120e-10 5.38670e-08 DIIS @RHF iter 10: -225.50435944919849 -2.40448e-11 1.43121e-08 DIIS @RHF iter 11: -225.50435944920054 -2.04636e-12 3.73356e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.680087 2Ap -20.680086 3Ap -11.382893 4Ap -11.382558 5Ap -1.517919 6Ap -1.517303 7Ap -0.807957 8Ap -0.807163 9Ap -0.634627 1App -0.633988 2App -0.633480 10Ap -0.633118 11Ap -0.564707 12Ap -0.552296 Virtual: 3App 0.065413 13Ap 0.076124 14Ap 0.076448 15Ap 0.082797 16Ap 0.088667 4App 0.098508 17Ap 0.126737 18Ap 0.161059 5App 0.164680 19Ap 0.165390 6App 0.166509 20Ap 0.186046 21Ap 0.236125 22Ap 0.237967 7App 0.248782 8App 0.256018 23Ap 0.264418 24Ap 0.288696 25Ap 0.333098 26Ap 0.344693 9App 0.400941 27Ap 0.432441 28Ap 0.486071 10App 0.489084 29Ap 0.528269 30Ap 0.545941 31Ap 0.595793 11App 0.597622 12App 0.608283 32Ap 0.626751 33Ap 0.694786 13App 0.748079 14App 0.748800 34Ap 0.754323 35Ap 0.762016 36Ap 0.872639 37Ap 0.926961 38Ap 0.928315 15App 1.035902 39Ap 1.040318 40Ap 1.042507 16App 1.094713 41Ap 1.109018 42Ap 1.133146 17App 1.205235 18App 1.206959 43Ap 1.219505 44Ap 1.227780 45Ap 1.437161 46Ap 1.443560 47Ap 1.631615 19App 1.640869 20App 1.640990 48Ap 1.671521 21App 1.677746 22App 1.682076 49Ap 1.701435 50Ap 1.760811 23App 1.953693 51Ap 1.959572 24App 1.966785 52Ap 2.009178 53Ap 2.105150 54Ap 2.183338 55Ap 2.221194 56Ap 2.236060 57Ap 2.968513 58Ap 2.997278 25App 3.542273 59Ap 3.555135 26App 3.568095 60Ap 3.579632 61Ap 3.670048 27App 3.670101 28App 3.671372 62Ap 3.683562 63Ap 4.016144 64Ap 4.036494 Final Occupation by Irrep: Ap App DOCC [ 12, 2 ] NA [ 12, 2 ] NB [ 12, 2 ] @RHF Final Energy: -225.50435944920054 => Energetics <= Nuclear Repulsion Energy = 67.4430855184569680 One-Electron Energy = -441.0385257933249363 Two-Electron Energy = 148.0910808256674613 Total Energy = -225.5043594492005354 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 : -0.0010616 0.0000029 -0.0010587 Dipole Y : -0.0013281 0.0000000 -0.0013281 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0016984 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:24:09 2025 Module time: user time = 12.87 seconds = 0.21 minutes system time = 0.25 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2840.61 seconds = 47.34 minutes system time = 194.23 seconds = 3.24 minutes total time = 393 seconds = 6.55 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760837 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:24:11 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 4 8 0 52 0 App 28 0 2 0 26 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 = -216.53742568045334 Size of irrep 0 of integrals: 11.424 (MW) / 91.395 (MB) Size of irrep 1 of integrals: 7.312 (MW) / 58.493 (MB) Total: 18.736 (MW) / 149.888 (MB) Size of irrep 0 of integrals: 1.582 (MW) / 12.655 (MB) Size of irrep 1 of integrals: 0.844 (MW) / 6.749 (MB) Total: 2.425 (MW) / 19.404 (MB) Size of irrep 0 of tijab amplitudes: 0.230 (MW) / 1.839 (MB) Size of irrep 1 of tijab amplitudes: 0.087 (MW) / 0.692 (MB) Total: 0.316 (MW) / 2.531 (MB) Nuclear Rep. energy = 67.44308551845697 SCF energy = -225.50435944920054 One-electron energy = -136.21492192315088 Two-electron energy = 59.80490263594626 Reference energy = -225.50435944920099 *** tstop() called on nod13 at Thu Nov 6 15:24:14 2025 Module time: user time = 22.67 seconds = 0.38 minutes system time = 1.67 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2867.56 seconds = 47.79 minutes system time = 196.10 seconds = 3.27 minutes total time = 398 seconds = 6.63 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443085518456968 SCF energy (wfn) = -225.504359449200535 Reference energy (file100) = -225.504359449200990 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064800934441890 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480093444189 0.000e+00 0.000000 0.000000 0.000000 0.145749 1 -0.589366250965210 1.031e-01 0.017564 0.037894 0.037894 0.148049 2 -0.612179130087575 4.089e-02 0.015979 0.033595 0.033595 0.157077 3 -0.619069885118931 1.691e-02 0.019466 0.041048 0.041048 0.164783 4 -0.618574905709646 3.203e-03 0.019830 0.041643 0.041643 0.165016 5 -0.618787480012351 1.236e-03 0.020034 0.042085 0.042085 0.164947 6 -0.618791300876686 2.589e-04 0.020069 0.042143 0.042143 0.164848 7 -0.618791064121202 6.891e-05 0.020075 0.042165 0.042165 0.164826 8 -0.618791889338578 2.403e-05 0.020077 0.042169 0.042169 0.164821 9 -0.618791693341267 7.952e-06 0.020078 0.042171 0.042171 0.164821 10 -0.618791214196493 3.315e-06 0.020079 0.042171 0.042171 0.164820 11 -0.618791323387954 1.348e-06 0.020079 0.042171 0.042171 0.164820 12 -0.618791196511064 6.472e-07 0.020079 0.042171 0.042171 0.164820 13 -0.618791177698232 2.218e-07 0.020079 0.042171 0.042171 0.164820 14 -0.618791191492595 7.640e-08 0.020079 0.042171 0.042171 0.164820 Iterations converged. Largest TIA Amplitudes: 5 5 0.0317375308 8 54 0.0281336966 9 55 0.0264466054 4 6 -0.0245473709 4 3 -0.0240332437 9 53 0.0197445878 8 52 0.0181390488 9 54 0.0146043521 8 55 -0.0138717797 4 0 0.0129144348 Largest TIjAb Amplitudes: 7 7 5 5 -0.0238490713 9 9 54 54 -0.0237927138 5 5 5 5 -0.0232797600 7 7 54 54 -0.0228889977 4 4 5 5 -0.0228174829 6 6 54 54 -0.0219209922 6 6 5 5 -0.0215659016 6 7 54 55 -0.0212035530 7 6 55 54 -0.0212035530 7 7 55 55 -0.0207673827 SCF energy (wfn) = -225.504359449200535 Reference energy (file100) = -225.504359449200990 Opposite-spin MP2 correlation energy = -0.445956329092017 Same-spin MP2 correlation energy = -0.160523764352172 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480093444189 * MP2 total energy = -226.110839542645181 Opposite-spin CCSD correlation energy = -0.483327033747478 Same-spin CCSD correlation energy = -0.135464157745116 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791191492595 * CCSD total energy = -226.123150640693581 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443085518456968 SCF energy (wfn) = -225.504359449200535 Reference energy (file100) = -225.504359449200990 CCSD energy (file100) = -0.618791191492595 Total CCSD energy (file100) = -226.123150640693581 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 562432 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814548133569 * CCSD(T) total energy = -226.148965188827162 Psi4 stopped on: Thursday, 06 November 2025 03:24PM Psi4 wall time for execution: 0:00:17.05 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2343395919556692, 0.0, -4.563328264413296e-16, 4.968899191008635, 0.0, 1.3021738883606564, -3.2358825203400428, 0.0, 4.563328264413296e-16, -4.967741626804457, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:24:24 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.234339591956 0.000000000000 12.000000000000 O -0.000000000000 4.968899191009 0.000000000000 15.994914619570 C 1.302173888361 -3.235882520340 0.000000000000 12.000000000000 O 0.000000000000 -4.967741626804 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.06959 B = 1717.25623 C = 1668.70500 [MHz] Nuclear repulsion = 67.443093127821214 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028500953E-03. Reciprocal condition number of the overlap matrix is 3.9059895285E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853351240772 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382775725470 -1.80529e+00 5.73137e-03 DIIS/ADIIS @RHF iter 2: -225.46184755195148 -1.80198e-02 4.88732e-03 DIIS/ADIIS @RHF iter 3: -225.50403270214554 -4.21852e-02 3.52861e-04 DIIS/ADIIS @RHF iter 4: -225.50435299826367 -3.20296e-04 3.66627e-05 DIIS @RHF iter 5: -225.50435850519330 -5.50693e-06 8.27226e-06 DIIS @RHF iter 6: -225.50435885279899 -3.47606e-07 3.02376e-06 DIIS @RHF iter 7: -225.50435887405416 -2.12552e-08 1.39465e-06 DIIS @RHF iter 8: -225.50435887836747 -4.31331e-09 1.78753e-07 DIIS @RHF iter 9: -225.50435887853348 -1.66011e-10 5.38683e-08 DIIS @RHF iter 10: -225.50435887855701 -2.35332e-11 1.43122e-08 DIIS @RHF iter 11: -225.50435887855858 -1.56319e-12 3.73470e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.680091 2Ap -20.680081 3Ap -11.382953 4Ap -11.382498 5Ap -1.518017 6Ap -1.517206 7Ap -0.807958 8Ap -0.807162 9Ap -0.634644 1App -0.634035 2App -0.633433 10Ap -0.633100 11Ap -0.564707 12Ap -0.552296 Virtual: 3App 0.065413 13Ap 0.076123 14Ap 0.076448 15Ap 0.082797 16Ap 0.088667 4App 0.098508 17Ap 0.126737 18Ap 0.161058 5App 0.164675 19Ap 0.165391 6App 0.166514 20Ap 0.186046 21Ap 0.236126 22Ap 0.237967 7App 0.248782 8App 0.256018 23Ap 0.264418 24Ap 0.288696 25Ap 0.333098 26Ap 0.344693 9App 0.400941 27Ap 0.432441 28Ap 0.486071 10App 0.489084 29Ap 0.528269 30Ap 0.545941 31Ap 0.595793 11App 0.597622 12App 0.608283 32Ap 0.626751 33Ap 0.694786 13App 0.748076 14App 0.748803 34Ap 0.754322 35Ap 0.762016 36Ap 0.872639 37Ap 0.926863 38Ap 0.928413 15App 1.035902 39Ap 1.040315 40Ap 1.042509 16App 1.094713 41Ap 1.109019 42Ap 1.133146 17App 1.205233 18App 1.206962 43Ap 1.219504 44Ap 1.227781 45Ap 1.437161 46Ap 1.443561 47Ap 1.631615 19App 1.640854 20App 1.641003 48Ap 1.671521 21App 1.677749 22App 1.682075 49Ap 1.701435 50Ap 1.760812 23App 1.953691 51Ap 1.959572 24App 1.966786 52Ap 2.009178 53Ap 2.105145 54Ap 2.183337 55Ap 2.221199 56Ap 2.236063 57Ap 2.968507 58Ap 2.997285 25App 3.542273 59Ap 3.555135 26App 3.568096 60Ap 3.579632 61Ap 3.670048 27App 3.670101 28App 3.671372 62Ap 3.683563 63Ap 4.016130 64Ap 4.036509 Final Occupation by Irrep: Ap App DOCC [ 12, 2 ] NA [ 12, 2 ] NB [ 12, 2 ] @RHF Final Energy: -225.50435887855858 => Energetics <= Nuclear Repulsion Energy = 67.4430931278212142 One-Electron Energy = -441.0385390200480629 Two-Electron Energy = 148.0910870136682718 Total Energy = -225.5043588785585769 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 : -0.0012102 0.0000000 -0.0012102 Dipole Y : -0.0019014 0.0000029 -0.0018985 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0022514 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:24:26 2025 Module time: user time = 13.48 seconds = 0.22 minutes system time = 0.41 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 2974.48 seconds = 49.57 minutes system time = 202.42 seconds = 3.37 minutes total time = 410 seconds = 6.83 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757179 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:24:28 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 4 8 0 52 0 App 28 0 2 0 26 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 = -216.53742948942670 Size of irrep 0 of integrals: 11.424 (MW) / 91.395 (MB) Size of irrep 1 of integrals: 7.312 (MW) / 58.493 (MB) Total: 18.736 (MW) / 149.888 (MB) Size of irrep 0 of integrals: 1.582 (MW) / 12.655 (MB) Size of irrep 1 of integrals: 0.844 (MW) / 6.749 (MB) Total: 2.425 (MW) / 19.404 (MB) Size of irrep 0 of tijab amplitudes: 0.230 (MW) / 1.839 (MB) Size of irrep 1 of tijab amplitudes: 0.087 (MW) / 0.692 (MB) Total: 0.316 (MW) / 2.531 (MB) Nuclear Rep. energy = 67.44309312782121 SCF energy = -225.50435887855858 One-electron energy = -136.21492735550470 Two-electron energy = 59.80490483855155 Reference energy = -225.50435887855863 *** tstop() called on nod13 at Thu Nov 6 15:24:32 2025 Module time: user time = 24.27 seconds = 0.40 minutes system time = 1.70 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3003.16 seconds = 50.05 minutes system time = 204.30 seconds = 3.41 minutes total time = 416 seconds = 6.93 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443093127821214 SCF energy (wfn) = -225.504358878558577 Reference energy (file100) = -225.504358878558634 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064800844170171 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480084417017 0.000e+00 0.000000 0.000000 0.000000 0.145757 1 -0.589366214238993 1.031e-01 0.017564 0.037896 0.037896 0.148049 2 -0.612179096661180 4.089e-02 0.015979 0.033597 0.033597 0.157077 3 -0.619069863707230 1.691e-02 0.019466 0.041051 0.041051 0.164783 4 -0.618574890015980 3.203e-03 0.019830 0.041646 0.041646 0.165016 5 -0.618787453819458 1.236e-03 0.020034 0.042088 0.042088 0.164947 6 -0.618791286595524 2.590e-04 0.020069 0.042146 0.042146 0.164848 7 -0.618791043491373 6.898e-05 0.020075 0.042168 0.042168 0.164827 8 -0.618791870134976 2.404e-05 0.020077 0.042171 0.042171 0.164822 9 -0.618791674147686 7.951e-06 0.020078 0.042174 0.042174 0.164821 10 -0.618791195080631 3.316e-06 0.020079 0.042174 0.042174 0.164821 11 -0.618791304228698 1.348e-06 0.020079 0.042174 0.042174 0.164821 12 -0.618791177297767 6.473e-07 0.020079 0.042174 0.042174 0.164821 13 -0.618791158478952 2.219e-07 0.020079 0.042174 0.042174 0.164821 14 -0.618791172263713 7.640e-08 0.020079 0.042174 0.042174 0.164821 Iterations converged. Largest TIA Amplitudes: 5 5 0.0316076584 8 54 0.0268062217 9 55 0.0251619214 4 6 -0.0244637133 4 3 -0.0238977810 9 53 0.0191313062 8 52 0.0175478480 9 54 0.0169145449 8 55 -0.0160885107 4 0 0.0127897929 Largest TIjAb Amplitudes: 9 9 54 54 -0.0246510541 7 7 5 5 -0.0238421985 5 5 5 5 -0.0233908661 7 7 54 54 -0.0228690903 4 4 5 5 -0.0226997894 6 6 54 54 -0.0219241716 6 6 5 5 -0.0215667690 8 8 55 55 -0.0214161638 6 7 54 55 -0.0210966065 7 6 55 54 -0.0210966065 SCF energy (wfn) = -225.504358878558577 Reference energy (file100) = -225.504358878558634 Opposite-spin MP2 correlation energy = -0.445956320408375 Same-spin MP2 correlation energy = -0.160523764008642 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480084417017 * MP2 total energy = -226.110838962975663 Opposite-spin CCSD correlation energy = -0.483327017686834 Same-spin CCSD correlation energy = -0.135464154576878 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791172263713 * CCSD total energy = -226.123150050822346 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443093127821214 SCF energy (wfn) = -225.504358878558577 Reference energy (file100) = -225.504358878558634 CCSD energy (file100) = -0.618791172263713 Total CCSD energy (file100) = -226.123150050822346 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 562432 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814553869992 * CCSD(T) total energy = -226.148964604692338 Psi4 stopped on: Thursday, 06 November 2025 03:24PM Psi4 wall time for execution: 0:00:19.00 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3014024241684694, 3.2358825203400428, 0.0, -0.0005787821020890933, 4.967741626804457, 0.0, 1.3029453525528434, -3.2343395919556692, 0.0, -0.0005787821020881806, -4.968899191008635, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:24:43 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.301402424168 3.235882520340 0.000000000000 12.000000000000 O -0.000578782102 4.967741626804 0.000000000000 15.994914619570 C 1.302945352553 -3.234339591956 0.000000000000 12.000000000000 O -0.000578782102 -4.968899191009 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.01225 B = 1717.25623 C = 1668.70496 [MHz] Nuclear repulsion = 67.443118302070843 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282377 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028470061E-03. Reciprocal condition number of the overlap matrix is 3.9059827391E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853505835726 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382445683814 -1.80529e+00 5.73139e-03 DIIS/ADIIS @RHF iter 2: -225.46184386840696 -1.80194e-02 4.88737e-03 DIIS/ADIIS @RHF iter 3: -225.50402989583293 -4.21860e-02 3.52882e-04 DIIS/ADIIS @RHF iter 4: -225.50435019577918 -3.20300e-04 3.68364e-05 DIIS @RHF iter 5: -225.50435570676387 -5.51098e-06 8.89646e-06 DIIS @RHF iter 6: -225.50435605307501 -3.46311e-07 4.45214e-06 DIIS @RHF iter 7: -225.50435609517467 -4.20997e-08 1.30110e-06 DIIS @RHF iter 8: -225.50435609962693 -4.45226e-09 1.73339e-07 DIIS @RHF iter 9: -225.50435609979138 -1.64448e-10 5.39097e-08 DIIS @RHF iter 10: -225.50435609981514 -2.37605e-11 1.43153e-08 DIIS @RHF iter 11: -225.50435609981744 -2.30216e-12 3.74133e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.680092 2Ap -20.680081 3Ap -11.383121 4Ap -11.382330 5Ap -1.518325 6Ap -1.516899 7Ap -0.807968 8Ap -0.807152 9Ap -0.634726 1App -0.634208 2App -0.633261 10Ap -0.633019 11Ap -0.564708 12Ap -0.552296 Virtual: 3App 0.065412 13Ap 0.076122 14Ap 0.076449 15Ap 0.082797 16Ap 0.088666 4App 0.098508 17Ap 0.126737 18Ap 0.161054 5App 0.164657 19Ap 0.165395 6App 0.166532 20Ap 0.186046 21Ap 0.236125 22Ap 0.237967 7App 0.248782 8App 0.256018 23Ap 0.264417 24Ap 0.288696 25Ap 0.333098 26Ap 0.344693 9App 0.400941 27Ap 0.432441 28Ap 0.486071 10App 0.489084 29Ap 0.528267 30Ap 0.545942 31Ap 0.595793 11App 0.597620 12App 0.608285 32Ap 0.626751 33Ap 0.694787 13App 0.748055 14App 0.748824 34Ap 0.754322 35Ap 0.762016 36Ap 0.872638 37Ap 0.926485 38Ap 0.928790 15App 1.035902 39Ap 1.040308 40Ap 1.042520 16App 1.094713 41Ap 1.109020 42Ap 1.133146 17App 1.205221 18App 1.206974 43Ap 1.219502 44Ap 1.227783 45Ap 1.437158 46Ap 1.443564 47Ap 1.631613 19App 1.640833 20App 1.641017 48Ap 1.671521 21App 1.677747 22App 1.682084 49Ap 1.701435 50Ap 1.760814 23App 1.953685 51Ap 1.959570 24App 1.966793 52Ap 2.009180 53Ap 2.105122 54Ap 2.183321 55Ap 2.221221 56Ap 2.236085 57Ap 2.968479 58Ap 2.997320 25App 3.542273 59Ap 3.555135 26App 3.568096 60Ap 3.579632 61Ap 3.670049 27App 3.670102 28App 3.671373 62Ap 3.683563 63Ap 4.016063 64Ap 4.036578 Final Occupation by Irrep: Ap App DOCC [ 12, 2 ] NA [ 12, 2 ] NB [ 12, 2 ] @RHF Final Energy: -225.50435609981744 => Energetics <= Nuclear Repulsion Energy = 67.4431183020708431 One-Electron Energy = -441.0385821915608062 Two-Electron Energy = 148.0911077896725203 Total Energy = -225.5043560998174428 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 : 0.0022718 -0.0000029 0.0022688 Dipole Y : 0.0032295 -0.0000029 0.0032265 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0039444 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:24:45 2025 Module time: user time = 13.05 seconds = 0.22 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3124.15 seconds = 52.07 minutes system time = 211.83 seconds = 3.53 minutes total time = 429 seconds = 7.15 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760846 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:24:47 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 4 8 0 52 0 App 28 0 2 0 26 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 = -216.53744209309573 Size of irrep 0 of integrals: 11.424 (MW) / 91.395 (MB) Size of irrep 1 of integrals: 7.312 (MW) / 58.493 (MB) Total: 18.736 (MW) / 149.888 (MB) Size of irrep 0 of integrals: 1.582 (MW) / 12.655 (MB) Size of irrep 1 of integrals: 0.844 (MW) / 6.749 (MB) Total: 2.425 (MW) / 19.404 (MB) Size of irrep 0 of tijab amplitudes: 0.230 (MW) / 1.839 (MB) Size of irrep 1 of tijab amplitudes: 0.087 (MW) / 0.692 (MB) Total: 0.316 (MW) / 2.531 (MB) Nuclear Rep. energy = 67.44311830207084 SCF energy = -225.50435609981744 One-electron energy = -136.21494445879389 Two-electron energy = 59.80491215000177 Reference energy = -225.50435609981702 *** tstop() called on nod13 at Thu Nov 6 15:24:51 2025 Module time: user time = 26.93 seconds = 0.45 minutes system time = 1.78 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3155.57 seconds = 52.59 minutes system time = 213.79 seconds = 3.56 minutes total time = 435 seconds = 7.25 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443118302070843 SCF energy (wfn) = -225.504356099817443 Reference energy (file100) = -225.504356099817016 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064801196568099 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480119656810 0.000e+00 0.000000 0.000000 0.000000 0.145789 1 -0.589366081818551 1.031e-01 0.017564 0.037906 0.037906 0.148050 2 -0.612178993939673 4.089e-02 0.015979 0.033604 0.033604 0.157078 3 -0.619069823840609 1.691e-02 0.019466 0.041063 0.041063 0.164784 4 -0.618574876726798 3.203e-03 0.019830 0.041658 0.041658 0.165017 5 -0.618787391038969 1.236e-03 0.020034 0.042101 0.042101 0.164948 6 -0.618791280145235 2.591e-04 0.020069 0.042159 0.042159 0.164849 7 -0.618791007162817 6.931e-05 0.020075 0.042181 0.042181 0.164827 8 -0.618791840443034 2.407e-05 0.020078 0.042184 0.042184 0.164822 9 -0.618791644497318 7.947e-06 0.020078 0.042187 0.042187 0.164821 10 -0.618791165786227 3.322e-06 0.020079 0.042187 0.042187 0.164821 11 -0.618791274736441 1.351e-06 0.020079 0.042187 0.042187 0.164821 12 -0.618791147555718 6.478e-07 0.020079 0.042187 0.042187 0.164821 13 -0.618791128710225 2.220e-07 0.020079 0.042187 0.042187 0.164821 14 -0.618791142450791 7.642e-08 0.020079 0.042187 0.042187 0.164821 Iterations converged. Largest TIA Amplitudes: 5 5 0.0310246122 4 6 -0.0240641633 8 54 0.0237370301 4 3 -0.0233093173 9 55 0.0221758932 9 54 -0.0209958034 8 55 0.0200145930 9 53 0.0178883900 8 52 0.0163171900 4 0 0.0123407470 Largest TIjAb Amplitudes: 9 9 54 54 -0.0268297900 7 7 5 5 -0.0238201095 5 5 5 5 -0.0237618498 8 8 55 55 -0.0236843070 7 7 54 54 -0.0227945356 4 4 5 5 -0.0223088562 6 6 54 54 -0.0219320718 6 6 5 5 -0.0215695232 7 7 55 55 -0.0208622143 6 7 54 55 -0.0206838282 SCF energy (wfn) = -225.504356099817443 Reference energy (file100) = -225.504356099817016 Opposite-spin MP2 correlation energy = -0.445956333390146 Same-spin MP2 correlation energy = -0.160523786266664 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480119656810 * MP2 total energy = -226.110836219473839 Opposite-spin CCSD correlation energy = -0.483326991662944 Same-spin CCSD correlation energy = -0.135464150787847 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791142450791 * CCSD total energy = -226.123147242267805 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443118302070843 SCF energy (wfn) = -225.504356099817443 Reference energy (file100) = -225.504356099817016 CCSD energy (file100) = -0.618791142450791 Total CCSD energy (file100) = -226.123147242267805 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 562432 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814593635149 * CCSD(T) total energy = -226.148961835902952 Psi4 stopped on: Thursday, 06 November 2025 03:25PM Psi4 wall time for execution: 0:00:16.93 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'C2h(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3029453525528434, 3.2343395919556692, 0.0, 0.0005787821020881806, 4.968899191008635, 0.0, 1.3014024241684694, -3.2358825203400428, 0.0, 0.0005787821020890933, -4.967741626804457, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:25:00 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302945352553 3.234339591956 0.000000000000 12.000000000000 O 0.000578782102 4.968899191009 0.000000000000 15.994914619570 C 1.301402424168 -3.235882520340 0.000000000000 12.000000000000 O 0.000578782102 -4.967741626804 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.01225 B = 1717.25623 C = 1668.70496 [MHz] Nuclear repulsion = 67.443118302070843 Charge = 0 Multiplicity = 1 Electrons = 28 Nalpha = 14 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028470061E-03. Reciprocal condition number of the overlap matrix is 3.9059827391E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -223.63853505835712 -2.23639e+02 0.00000e+00 @RHF iter 1: -225.44382445683803 -1.80529e+00 5.73139e-03 DIIS/ADIIS @RHF iter 2: -225.46184386840699 -1.80194e-02 4.88737e-03 DIIS/ADIIS @RHF iter 3: -225.50402989583287 -4.21860e-02 3.52882e-04 DIIS/ADIIS @RHF iter 4: -225.50435019577932 -3.20300e-04 3.68364e-05 DIIS @RHF iter 5: -225.50435570676413 -5.51098e-06 8.89646e-06 DIIS @RHF iter 6: -225.50435605307479 -3.46311e-07 4.45214e-06 DIIS @RHF iter 7: -225.50435609517467 -4.20999e-08 1.30110e-06 DIIS @RHF iter 8: -225.50435609962699 -4.45232e-09 1.73339e-07 DIIS @RHF iter 9: -225.50435609979172 -1.64732e-10 5.39097e-08 DIIS @RHF iter 10: -225.50435609981560 -2.38742e-11 1.43153e-08 DIIS @RHF iter 11: -225.50435609981736 -1.76215e-12 3.74133e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.680092 2Ap -20.680081 3Ap -11.383121 4Ap -11.382330 5Ap -1.518325 6Ap -1.516899 7Ap -0.807968 8Ap -0.807152 9Ap -0.634726 1App -0.634208 2App -0.633261 10Ap -0.633019 11Ap -0.564708 12Ap -0.552296 Virtual: 3App 0.065412 13Ap 0.076122 14Ap 0.076449 15Ap 0.082797 16Ap 0.088666 4App 0.098508 17Ap 0.126737 18Ap 0.161054 5App 0.164657 19Ap 0.165395 6App 0.166532 20Ap 0.186046 21Ap 0.236125 22Ap 0.237967 7App 0.248782 8App 0.256018 23Ap 0.264417 24Ap 0.288696 25Ap 0.333098 26Ap 0.344693 9App 0.400941 27Ap 0.432441 28Ap 0.486071 10App 0.489084 29Ap 0.528267 30Ap 0.545942 31Ap 0.595793 11App 0.597620 12App 0.608285 32Ap 0.626751 33Ap 0.694787 13App 0.748055 14App 0.748824 34Ap 0.754322 35Ap 0.762016 36Ap 0.872638 37Ap 0.926485 38Ap 0.928790 15App 1.035902 39Ap 1.040308 40Ap 1.042520 16App 1.094713 41Ap 1.109020 42Ap 1.133146 17App 1.205221 18App 1.206974 43Ap 1.219502 44Ap 1.227783 45Ap 1.437158 46Ap 1.443564 47Ap 1.631613 19App 1.640833 20App 1.641017 48Ap 1.671521 21App 1.677747 22App 1.682084 49Ap 1.701435 50Ap 1.760814 23App 1.953685 51Ap 1.959570 24App 1.966793 52Ap 2.009180 53Ap 2.105122 54Ap 2.183321 55Ap 2.221221 56Ap 2.236085 57Ap 2.968479 58Ap 2.997320 25App 3.542273 59Ap 3.555135 26App 3.568096 60Ap 3.579632 61Ap 3.670049 27App 3.670102 28App 3.671373 62Ap 3.683563 63Ap 4.016063 64Ap 4.036578 Final Occupation by Irrep: Ap App DOCC [ 12, 2 ] NA [ 12, 2 ] NB [ 12, 2 ] @RHF Final Energy: -225.50435609981736 => Energetics <= Nuclear Repulsion Energy = 67.4431183020708431 One-Electron Energy = -441.0385821915608631 Two-Electron Energy = 148.0911077896726624 Total Energy = -225.5043560998173575 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 : -0.0022718 0.0000029 -0.0022688 Dipole Y : -0.0032295 0.0000029 -0.0032265 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0039444 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:25:03 2025 Module time: user time = 14.55 seconds = 0.24 minutes system time = 0.38 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3254.81 seconds = 54.25 minutes system time = 220.06 seconds = 3.67 minutes total time = 447 seconds = 7.45 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760846 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:25:05 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 88 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 4 8 0 52 0 App 28 0 2 0 26 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 = -216.53744209309599 Size of irrep 0 of integrals: 11.424 (MW) / 91.395 (MB) Size of irrep 1 of integrals: 7.312 (MW) / 58.493 (MB) Total: 18.736 (MW) / 149.888 (MB) Size of irrep 0 of integrals: 1.582 (MW) / 12.655 (MB) Size of irrep 1 of integrals: 0.844 (MW) / 6.749 (MB) Total: 2.425 (MW) / 19.404 (MB) Size of irrep 0 of tijab amplitudes: 0.230 (MW) / 1.839 (MB) Size of irrep 1 of tijab amplitudes: 0.087 (MW) / 0.692 (MB) Total: 0.316 (MW) / 2.531 (MB) Nuclear Rep. energy = 67.44311830207084 SCF energy = -225.50435609981736 One-electron energy = -136.21494445879387 Two-electron energy = 59.80491215000180 Reference energy = -225.50435609981722 *** tstop() called on nod13 at Thu Nov 6 15:25:09 2025 Module time: user time = 25.86 seconds = 0.43 minutes system time = 1.86 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3285.07 seconds = 54.75 minutes system time = 222.11 seconds = 3.70 minutes total time = 453 seconds = 7.55 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 67.443118302070843 SCF energy (wfn) = -225.504356099817358 Reference energy (file100) = -225.504356099817215 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.6064801196568319 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.606480119656832 0.000e+00 0.000000 0.000000 0.000000 0.145789 1 -0.589366081818567 1.031e-01 0.017564 0.037906 0.037906 0.148050 2 -0.612178993939691 4.089e-02 0.015979 0.033604 0.033604 0.157078 3 -0.619069823840626 1.691e-02 0.019466 0.041063 0.041063 0.164784 4 -0.618574876726814 3.203e-03 0.019830 0.041658 0.041658 0.165017 5 -0.618787391038986 1.236e-03 0.020034 0.042101 0.042101 0.164948 6 -0.618791280145249 2.591e-04 0.020069 0.042159 0.042159 0.164849 7 -0.618791007162835 6.931e-05 0.020075 0.042181 0.042181 0.164827 8 -0.618791840443050 2.407e-05 0.020078 0.042184 0.042184 0.164822 9 -0.618791644497334 7.947e-06 0.020078 0.042187 0.042187 0.164821 10 -0.618791165786244 3.322e-06 0.020079 0.042187 0.042187 0.164821 11 -0.618791274736456 1.351e-06 0.020079 0.042187 0.042187 0.164821 12 -0.618791147555735 6.478e-07 0.020079 0.042187 0.042187 0.164821 13 -0.618791128710241 2.220e-07 0.020079 0.042187 0.042187 0.164821 14 -0.618791142450807 7.642e-08 0.020079 0.042187 0.042187 0.164821 Iterations converged. Largest TIA Amplitudes: 5 5 0.0310246122 4 6 -0.0240641633 8 54 0.0237370301 4 3 -0.0233093173 9 55 0.0221758932 9 54 0.0209958034 8 55 -0.0200145930 9 53 0.0178883900 8 52 0.0163171900 4 0 0.0123407470 Largest TIjAb Amplitudes: 9 9 54 54 -0.0268297900 7 7 5 5 -0.0238201095 5 5 5 5 -0.0237618498 8 8 55 55 -0.0236843070 7 7 54 54 -0.0227945356 4 4 5 5 -0.0223088562 6 6 54 54 -0.0219320718 6 6 5 5 -0.0215695232 7 7 55 55 -0.0208622143 6 7 54 55 -0.0206838282 SCF energy (wfn) = -225.504356099817358 Reference energy (file100) = -225.504356099817215 Opposite-spin MP2 correlation energy = -0.445956333390161 Same-spin MP2 correlation energy = -0.160523786266671 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.606480119656832 * MP2 total energy = -226.110836219474038 Opposite-spin CCSD correlation energy = -0.483326991662958 Same-spin CCSD correlation energy = -0.135464150787850 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.618791142450807 * CCSD total energy = -226.123147242268033 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 67.443118302070843 SCF energy (wfn) = -225.504356099817358 Reference energy (file100) = -225.504356099817215 CCSD energy (file100) = -0.618791142450807 Total CCSD energy (file100) = -226.123147242268033 Number of ijk index combinations: 220 Memory available in words : 6250000000 Approx. words needed per explicit thread: 562432 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.025814593635150 * CCSD(T) total energy = -226.148961835903179 Psi4 stopped on: Thursday, 06 November 2025 03:25PM Psi4 wall time for execution: 0:00:21.57 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Computations // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, 3.0422188429368274e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:25:22 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.07007 B = 1717.25627 C = 1668.70504 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028515107E-03. Reciprocal condition number of the overlap matrix is 3.9059927311E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577761 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712351810 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173668100529 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214089275892 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227652435927 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227883232299 -2.30796e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227896956827 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227897461758 -5.04932e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227897474218 -1.24601e-10 3.62464e-08 DIIS @RHF iter 9: -112.75227897474733 -5.14433e-12 7.18028e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047855 2App 0.072837 8Ap 0.076537 9Ap 0.078297 10Ap 0.100470 3App 0.107841 11Ap 0.113460 12Ap 0.162523 4App 0.166737 13Ap 0.174139 14Ap 0.203888 5App 0.218626 15Ap 0.220967 16Ap 0.234801 6App 0.253681 17Ap 0.254384 18Ap 0.282476 19Ap 0.338517 20Ap 0.404687 7App 0.419229 21Ap 0.443018 8App 0.468612 22Ap 0.499094 23Ap 0.513984 9App 0.539132 24Ap 0.552098 25Ap 0.567849 26Ap 0.595017 10App 0.605702 27Ap 0.616934 11App 0.617711 28Ap 0.690515 29Ap 0.734680 12App 0.749855 30Ap 0.819006 31Ap 0.927217 32Ap 0.964792 13App 1.003175 33Ap 1.030841 34Ap 1.064999 14App 1.065263 35Ap 1.101672 15App 1.206817 36Ap 1.215801 16App 1.259580 37Ap 1.276109 38Ap 1.312608 39Ap 1.380264 40Ap 1.440330 17App 1.442314 41Ap 1.453919 18App 1.658125 19App 1.665619 42Ap 1.676411 43Ap 1.717200 20App 1.960983 44Ap 1.976525 45Ap 2.098877 46Ap 2.144492 47Ap 2.217286 21App 2.237649 48Ap 2.261165 22App 2.357139 49Ap 2.434293 50Ap 2.620164 51Ap 2.983640 23App 3.297038 52Ap 3.307407 24App 3.556190 53Ap 3.562906 54Ap 3.609780 25App 3.671580 55Ap 3.677115 56Ap 4.027781 57Ap 4.480021 26App 4.870868 58Ap 4.882426 27App 5.001004 59Ap 5.008352 60Ap 5.647773 28App 5.835545 61Ap 5.873878 62Ap 7.072617 63Ap 18.276910 64Ap 33.514299 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227897474733 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745085435693056 Two-Electron Energy = 62.4807067776720046 Total Energy = -112.7522789747473269 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 : 7.7291470 -7.8130433 -0.0838964 Dipole Y : -59.2682509 59.1572296 -0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:25:25 2025 Module time: user time = 18.34 seconds = 0.31 minutes system time = 0.44 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3419.46 seconds = 56.99 minutes system time = 230.75 seconds = 3.85 minutes total time = 469 seconds = 7.82 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757169 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:25:28 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305010393 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897474733 One-electron energy = -56.42251153318074 Two-electron energy = 24.06542281738734 Reference energy = -112.75227897474736 *** tstop() called on nod13 at Thu Nov 6 15:25:36 2025 Module time: user time = 40.69 seconds = 0.68 minutes system time = 2.77 seconds = 0.05 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 3466.94 seconds = 57.78 minutes system time = 233.78 seconds = 3.90 minutes total time = 480 seconds = 8.00 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974747327 Reference energy (file100) = -112.752278974747355 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436186183862 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843618618386 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407451486737 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805143824276 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247612790849 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999766844906 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106034614102 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107339520111 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107562971062 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107913943517 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107708197939 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107545612063 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107582180583 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107549785402 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107548211682 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308201691 2 5 0.0236699694 2 3 0.0173834748 4 58 0.0166435031 2 6 -0.0160378189 4 59 0.0126005057 2 1 -0.0125291819 2 36 -0.0114222003 4 68 0.0111122843 3 12 -0.0110172591 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421987407 4 4 60 60 -0.0408717866 3 3 5 5 -0.0255561823 4 4 58 60 -0.0241241856 4 4 60 58 -0.0241241856 2 2 5 5 -0.0223123804 3 3 58 60 -0.0221257224 3 3 60 58 -0.0221257224 2 4 5 60 -0.0203413900 4 2 60 5 -0.0203413900 SCF energy (wfn) = -112.752278974747327 Reference energy (file100) = -112.752278974747355 Opposite-spin MP2 correlation energy = -0.222763050341590 Same-spin MP2 correlation energy = -0.080080568276796 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843618618386 * MP2 total energy = -113.055122593365738 Opposite-spin CCSD correlation energy = -0.241526811056040 Same-spin CCSD correlation energy = -0.067580737155642 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107548211682 * CCSD total energy = -113.061386522959040 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974747327 Reference energy (file100) = -112.752278974747355 CCSD energy (file100) = -0.309107548211682 Total CCSD energy (file100) = -113.061386522959040 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854150708304 * CCSD(T) total energy = -113.074240673667347 Psi4 stopped on: Thursday, 06 November 2025 03:25PM Psi4 wall time for execution: 0:00:20.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, 0.0003490036088812857, 4.968320408906546, 0.0, 1.302522891969538, -3.235111056147856, 0.0, 0.0003490036088818941, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:25:42 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303453272457 3.235111056148 0.000000000000 12.000000000000 O 0.000349003609 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302522891970 -3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000349003609 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96633 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58949.04519 B = 1717.23496 C = 1668.62648 [MHz] Nuclear repulsion = 22.131533279529762 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8037211712E-03. Reciprocal condition number of the overlap matrix is 3.9080143219E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81461096714190 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72293658428093 -9.08326e-01 4.02679e-03 DIIS/ADIIS @RHF iter 2: -112.73156542957518 -8.62885e-03 3.40889e-03 DIIS/ADIIS @RHF iter 3: -112.75205081084420 -2.04854e-02 2.37299e-04 DIIS/ADIIS @RHF iter 4: -112.75218661919989 -1.35808e-04 2.48639e-05 DIIS @RHF iter 5: -112.75218894046671 -2.32127e-06 5.17085e-06 DIIS @RHF iter 6: -112.75218907889084 -1.38424e-07 1.09853e-06 DIIS @RHF iter 7: -112.75218908401411 -5.12327e-09 1.78084e-07 DIIS @RHF iter 8: -112.75218908414232 -1.28210e-10 3.74165e-08 DIIS @RHF iter 9: -112.75218908414821 -5.89750e-12 7.29080e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679063 2Ap -11.381882 3Ap -1.516345 4Ap -0.806576 5Ap -0.632674 1App -0.632627 6Ap -0.556831 Virtual: 7Ap 0.047843 2App 0.072800 8Ap 0.076521 9Ap 0.078303 10Ap 0.100414 3App 0.107807 11Ap 0.113448 12Ap 0.162470 4App 0.166612 13Ap 0.174060 14Ap 0.203870 5App 0.218612 15Ap 0.220966 16Ap 0.234762 6App 0.253668 17Ap 0.254362 18Ap 0.282483 19Ap 0.338520 20Ap 0.404670 7App 0.419203 21Ap 0.442993 8App 0.468597 22Ap 0.499078 23Ap 0.514010 9App 0.539155 24Ap 0.552020 25Ap 0.567767 26Ap 0.594994 10App 0.605675 27Ap 0.616948 11App 0.617582 28Ap 0.690418 29Ap 0.734642 12App 0.749920 30Ap 0.818981 31Ap 0.926647 32Ap 0.964778 13App 1.003168 33Ap 1.030805 34Ap 1.064863 14App 1.065219 35Ap 1.101599 15App 1.206710 36Ap 1.215691 16App 1.259557 37Ap 1.276094 38Ap 1.312556 39Ap 1.380253 40Ap 1.440400 17App 1.442302 41Ap 1.453873 18App 1.657961 19App 1.665337 42Ap 1.676355 43Ap 1.716835 20App 1.960786 44Ap 1.976328 45Ap 2.098788 46Ap 2.143688 47Ap 2.216616 21App 2.237629 48Ap 2.261110 22App 2.357121 49Ap 2.434221 50Ap 2.620131 51Ap 2.983021 23App 3.297025 52Ap 3.307380 24App 3.556213 53Ap 3.562887 54Ap 3.609787 25App 3.671574 55Ap 3.677103 56Ap 4.027017 57Ap 4.480007 26App 4.870852 58Ap 4.882409 27App 5.000992 59Ap 5.008338 60Ap 5.647754 28App 5.835528 61Ap 5.873833 62Ap 7.072598 63Ap 18.276891 64Ap 33.514286 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75218908414821 => Energetics <= Nuclear Repulsion Energy = 22.1315332795297621 One-Electron Energy = -197.3554514440554897 Two-Electron Energy = 62.4717290803775285 Total Energy = -112.7521890841482133 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 : 7.7333552 -7.8179276 -0.0845724 Dipole Y : -59.2690099 59.1572296 -0.1117802 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1401689 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:25:44 2025 Module time: user time = 13.13 seconds = 0.22 minutes system time = 0.32 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3539.77 seconds = 59.00 minutes system time = 239.20 seconds = 3.99 minutes total time = 488 seconds = 8.13 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760706 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:25:46 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53171659239941 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13153327952976 SCF energy = -112.75218908414821 One-electron energy = -56.41390822370111 Two-electron energy = 24.06190245242254 Reference energy = -112.75218908414821 *** tstop() called on nod13 at Thu Nov 6 15:25:50 2025 Module time: user time = 25.41 seconds = 0.42 minutes system time = 2.09 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3569.73 seconds = 59.50 minutes system time = 241.43 seconds = 4.02 minutes total time = 494 seconds = 8.23 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.131533279529762 SCF energy (wfn) = -112.752189084148213 Reference energy (file100) = -112.752189084148213 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029390561851539 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302939056185154 0.000e+00 0.000000 0.000000 0.000000 0.145576 1 -0.294458326686679 7.290e-02 0.017544 0.037295 0.037295 0.146826 2 -0.305873000657069 2.888e-02 0.015989 0.033292 0.033292 0.155769 3 -0.309322338320506 1.198e-02 0.019489 0.040629 0.040629 0.163435 4 -0.309073902219700 2.262e-03 0.019853 0.041266 0.041266 0.163649 5 -0.309180477439862 8.731e-04 0.020059 0.041686 0.041686 0.163569 6 -0.309181763962741 1.819e-04 0.020095 0.041760 0.041760 0.163467 7 -0.309181989905884 4.308e-05 0.020100 0.041772 0.041772 0.163446 8 -0.309182341555646 1.459e-05 0.020103 0.041778 0.041778 0.163441 9 -0.309182134699377 4.307e-06 0.020104 0.041780 0.041780 0.163440 10 -0.309181971611092 1.314e-06 0.020104 0.041780 0.041780 0.163440 11 -0.309182008310932 4.955e-07 0.020104 0.041780 0.041780 0.163440 12 -0.309181975825969 1.931e-07 0.020104 0.041780 0.041780 0.163440 13 -0.309181974235189 4.392e-08 0.020104 0.041780 0.041780 0.163440 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308561354 2 5 0.0237813926 2 3 0.0174321119 4 58 0.0167074592 2 6 -0.0159404391 4 59 0.0126446813 2 1 -0.0125887021 2 36 -0.0114219862 4 68 0.0111244797 3 12 -0.0110236071 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421456274 4 4 60 60 -0.0408499637 3 3 5 5 -0.0256851504 4 4 58 60 -0.0241756470 4 4 60 58 -0.0241756470 2 2 5 5 -0.0224788142 3 3 58 60 -0.0221555352 3 3 60 58 -0.0221555352 2 4 5 60 -0.0204114809 4 2 60 5 -0.0204114809 SCF energy (wfn) = -112.752189084148213 Reference energy (file100) = -112.752189084148213 Opposite-spin MP2 correlation energy = -0.222829313579800 Same-spin MP2 correlation energy = -0.080109742605354 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302939056185154 * MP2 total energy = -113.055128140333366 Opposite-spin CCSD correlation energy = -0.241588010425454 Same-spin CCSD correlation energy = -0.067593963809735 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309181974235189 * CCSD total energy = -113.061371058383401 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.131533279529762 SCF energy (wfn) = -112.752189084148213 Reference energy (file100) = -112.752189084148213 CCSD energy (file100) = -0.309181974235189 Total CCSD energy (file100) = -113.061371058383401 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012869090618347 * CCSD(T) total energy = -113.074240149001753 Psi4 stopped on: Thursday, 06 November 2025 03:25PM Psi4 wall time for execution: 0:00:13.55 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, -0.0003490036088818941, 4.968320408906546, 0.0, 1.3018248847517748, -3.235111056147856, 0.0, -0.0003490036088812857, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:25:56 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.300894504264 3.235111056148 0.000000000000 12.000000000000 O -0.000349003609 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301824884752 -3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000349003609 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97120 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59095.19734 B = 1717.27755 C = 1668.78352 [MHz] Nuclear repulsion = 22.151513332283756 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282382 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8019823190E-03. Reciprocal condition number of the overlap matrix is 3.9039724184E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81677125670849 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72323620998482 -9.06465e-01 4.02013e-03 DIIS/ADIIS @RHF iter 2: -112.73190631395178 -8.67010e-03 3.39640e-03 DIIS/ADIIS @RHF iter 3: -112.75222978773532 -2.03235e-02 2.37077e-04 DIIS/ADIIS @RHF iter 4: -112.75236524364379 -1.35456e-04 2.47373e-05 DIIS @RHF iter 5: -112.75236753847108 -2.29483e-06 5.13738e-06 DIIS @RHF iter 6: -112.75236767455027 -1.36079e-07 1.07947e-06 DIIS @RHF iter 7: -112.75236767952755 -4.97728e-09 1.71498e-07 DIIS @RHF iter 8: -112.75236767964853 -1.20977e-10 3.50821e-08 DIIS @RHF iter 9: -112.75236767965319 -4.66116e-12 7.05960e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679034 2Ap -11.381450 3Ap -1.517060 4Ap -0.806663 5Ap -0.633110 1App -0.633063 6Ap -0.556718 Virtual: 7Ap 0.047867 2App 0.072875 8Ap 0.076552 9Ap 0.078292 10Ap 0.100526 3App 0.107875 11Ap 0.113471 12Ap 0.162576 4App 0.166862 13Ap 0.174218 14Ap 0.203906 5App 0.218640 15Ap 0.220967 16Ap 0.234839 6App 0.253695 17Ap 0.254406 18Ap 0.282469 19Ap 0.338513 20Ap 0.404705 7App 0.419254 21Ap 0.443043 8App 0.468628 22Ap 0.499110 23Ap 0.513958 9App 0.539110 24Ap 0.552175 25Ap 0.567932 26Ap 0.595041 10App 0.605728 27Ap 0.616919 11App 0.617840 28Ap 0.690611 29Ap 0.734718 12App 0.749789 30Ap 0.819032 31Ap 0.927785 32Ap 0.964805 13App 1.003182 33Ap 1.030878 34Ap 1.065135 14App 1.065307 35Ap 1.101745 15App 1.206925 36Ap 1.215910 16App 1.259604 37Ap 1.276124 38Ap 1.312661 39Ap 1.380276 40Ap 1.440261 17App 1.442325 41Ap 1.453965 18App 1.658284 19App 1.665905 42Ap 1.676466 43Ap 1.717564 20App 1.961179 44Ap 1.976723 45Ap 2.098963 46Ap 2.145295 47Ap 2.217959 21App 2.237668 48Ap 2.261223 22App 2.357157 49Ap 2.434366 50Ap 2.620197 51Ap 2.984260 23App 3.297051 52Ap 3.307433 24App 3.556167 53Ap 3.562926 54Ap 3.609774 25App 3.671587 55Ap 3.677127 56Ap 4.028546 57Ap 4.480035 26App 4.870883 58Ap 4.882443 27App 5.001017 59Ap 5.008365 60Ap 5.647791 28App 5.835562 61Ap 5.873924 62Ap 7.072635 63Ap 18.276928 64Ap 33.514312 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75236767965319 => Energetics <= Nuclear Repulsion Energy = 22.1515133322837556 One-Electron Energy = -197.3935656474282894 Two-Electron Energy = 62.4896846354913365 Total Energy = -112.7523676796531902 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 : 7.7249372 -7.8081591 -0.0832219 Dipole Y : -59.2674922 59.1572296 -0.1102626 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1381438 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:25:58 2025 Module time: user time = 13.15 seconds = 0.22 minutes system time = 0.33 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3633.59 seconds = 60.56 minutes system time = 245.64 seconds = 4.09 minutes total time = 502 seconds = 8.37 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760734 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:26:00 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54171002808965 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15151333228376 SCF energy = -112.75236767965319 One-electron energy = -56.43111389679050 Two-electron energy = 24.06894291294237 Reference energy = -112.75236767965403 *** tstop() called on nod13 at Thu Nov 6 15:26:04 2025 Module time: user time = 23.16 seconds = 0.39 minutes system time = 1.98 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3661.18 seconds = 61.02 minutes system time = 247.79 seconds = 4.13 minutes total time = 508 seconds = 8.47 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.151513332283756 SCF energy (wfn) = -112.752367679653190 Reference energy (file100) = -112.752367679654029 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027482830654245 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302748283065424 0.000e+00 0.000000 0.000000 0.000000 0.145454 1 -0.294356570806806 7.270e-02 0.017486 0.037164 0.037164 0.146784 2 -0.305737333173326 2.877e-02 0.015947 0.033195 0.033195 0.155726 3 -0.309172943916862 1.194e-02 0.019433 0.040500 0.040500 0.163372 4 -0.308925687267967 2.253e-03 0.019794 0.041132 0.041132 0.163585 5 -0.309031648673256 8.682e-04 0.019999 0.041549 0.041549 0.163506 6 -0.309032971729332 1.810e-04 0.020034 0.041622 0.041622 0.163404 7 -0.309033192692928 4.290e-05 0.020040 0.041634 0.041634 0.163383 8 -0.309033542986744 1.452e-05 0.020042 0.041640 0.041640 0.163379 9 -0.309033338344370 4.284e-06 0.020043 0.041642 0.041642 0.163378 10 -0.309033176257918 1.308e-06 0.020043 0.041642 0.041642 0.163378 11 -0.309033212695147 4.931e-07 0.020043 0.041642 0.041642 0.163378 12 -0.309033180389777 1.918e-07 0.020043 0.041642 0.041642 0.163378 13 -0.309033178832962 4.369e-08 0.020043 0.041642 0.041642 0.163378 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307841005 2 5 0.0235583983 2 3 0.0173348154 4 58 0.0165798512 2 6 -0.0161339156 4 59 0.0125564202 2 1 -0.0124700304 2 36 -0.0114222158 4 68 0.0111001035 3 12 -0.0110109272 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422514240 4 4 60 60 -0.0408931311 3 3 5 5 -0.0254266420 4 4 58 60 -0.0240727252 4 4 60 58 -0.0240727252 2 2 5 5 -0.0221458371 3 3 58 60 -0.0220958675 3 3 60 58 -0.0220958675 2 4 5 60 -0.0202707833 4 2 60 5 -0.0202707833 SCF energy (wfn) = -112.752367679653190 Reference energy (file100) = -112.752367679654029 Opposite-spin MP2 correlation energy = -0.222696853413690 Same-spin MP2 correlation energy = -0.080051429651735 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302748283065424 * MP2 total energy = -113.055115962719455 Opposite-spin CCSD correlation energy = -0.241465657744319 Same-spin CCSD correlation energy = -0.067567521088644 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309033178832962 * CCSD total energy = -113.061400858486991 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.151513332283756 SCF energy (wfn) = -112.752367679653190 Reference energy (file100) = -112.752367679654029 CCSD energy (file100) = -0.309033178832962 Total CCSD energy (file100) = -113.061400858486991 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012839240232026 * CCSD(T) total energy = -113.074240098719017 Psi4 stopped on: Thursday, 06 November 2025 03:26PM Psi4 wall time for execution: 0:00:12.89 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -3.0422188429368274e-16, 4.968669412515428, 0.0, 1.3021738883606564, -3.234762052538974, 0.0, 3.0422188429368274e-16, -4.967971405297664, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:26:09 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.233831672051 0.000000000000 12.000000000000 O -0.000000000000 4.968669412515 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.234762052539 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.967971405298 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96852 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59014.75744 B = 1717.46904 C = 1668.90010 [MHz] Nuclear repulsion = 22.128231670361231 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282384 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8033010582E-03. Reciprocal condition number of the overlap matrix is 3.9068699983E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81425380532460 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72288682629009 -9.08633e-01 4.02790e-03 DIIS/ADIIS @RHF iter 2: -112.73150877970299 -8.62195e-03 3.41096e-03 DIIS/ADIIS @RHF iter 3: -112.75202107265686 -2.05123e-02 2.37337e-04 DIIS/ADIIS @RHF iter 4: -112.75215694066657 -1.35868e-04 2.48853e-05 DIIS @RHF iter 5: -112.75215926641752 -2.32575e-06 5.17648e-06 DIIS @RHF iter 6: -112.75215940523827 -1.38821e-07 1.10174e-06 DIIS @RHF iter 7: -112.75215941038616 -5.14788e-09 1.79200e-07 DIIS @RHF iter 8: -112.75215941051519 -1.29035e-10 3.78053e-08 DIIS @RHF iter 9: -112.75215941052136 -6.16751e-12 7.32715e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679067 2Ap -11.381954 3Ap -1.516226 4Ap -0.806561 5Ap -0.632602 1App -0.632555 6Ap -0.556849 Virtual: 7Ap 0.047845 2App 0.072787 8Ap 0.076500 9Ap 0.078304 10Ap 0.100418 3App 0.107814 11Ap 0.113457 12Ap 0.162430 4App 0.166566 13Ap 0.174103 14Ap 0.203864 5App 0.218617 15Ap 0.220955 16Ap 0.234787 6App 0.253682 17Ap 0.254379 18Ap 0.282493 19Ap 0.338527 20Ap 0.404649 7App 0.419195 21Ap 0.443025 8App 0.468611 22Ap 0.499054 23Ap 0.513887 9App 0.539096 24Ap 0.552051 25Ap 0.567853 26Ap 0.595010 10App 0.605668 27Ap 0.616928 11App 0.617670 28Ap 0.690531 29Ap 0.734703 12App 0.749944 30Ap 0.819110 31Ap 0.926473 32Ap 0.964786 13App 1.003167 33Ap 1.030812 34Ap 1.064893 14App 1.065236 35Ap 1.101594 15App 1.206686 36Ap 1.215663 16App 1.259581 37Ap 1.276101 38Ap 1.312644 39Ap 1.380249 40Ap 1.440425 17App 1.442301 41Ap 1.453920 18App 1.657892 19App 1.665293 42Ap 1.676261 43Ap 1.716934 20App 1.960723 44Ap 1.976240 45Ap 2.098720 46Ap 2.143546 47Ap 2.216453 21App 2.237650 48Ap 2.261129 22App 2.357132 49Ap 2.434309 50Ap 2.620145 51Ap 2.982841 23App 3.297025 52Ap 3.307412 24App 3.556232 53Ap 3.562939 54Ap 3.609792 25App 3.671576 55Ap 3.677120 56Ap 4.026795 57Ap 4.480009 26App 4.870863 58Ap 4.882430 27App 5.000993 59Ap 5.008343 60Ap 5.647768 28App 5.835536 61Ap 5.873900 62Ap 7.072608 63Ap 18.276903 64Ap 33.514289 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75215941052136 => Energetics <= Nuclear Repulsion Energy = 22.1282316703612310 One-Electron Energy = -197.3491555568447495 Two-Electron Energy = 62.4687644759621605 Total Energy = -112.7521594105213580 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 : 7.7283876 -7.8130433 -0.0846557 Dipole Y : -59.2644827 59.1523453 -0.1121374 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1405040 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:26:10 2025 Module time: user time = 11.82 seconds = 0.20 minutes system time = 0.35 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3720.73 seconds = 62.01 minutes system time = 251.93 seconds = 4.20 minutes total time = 514 seconds = 8.57 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757384 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:26:12 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53006522671815 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12823167036123 SCF energy = -112.75215941052136 One-electron energy = -56.41106724558665 Two-electron energy = 24.06074139142166 Reference energy = -112.75215941052191 *** tstop() called on nod13 at Thu Nov 6 15:26:16 2025 Module time: user time = 23.75 seconds = 0.40 minutes system time = 1.95 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3748.72 seconds = 62.48 minutes system time = 254.03 seconds = 4.23 minutes total time = 520 seconds = 8.67 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.128231670361231 SCF energy (wfn) = -112.752159410521358 Reference energy (file100) = -112.752159410521912 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029708474422009 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302970847442201 0.000e+00 0.000000 0.000000 0.000000 0.145597 1 -0.294475366949187 7.293e-02 0.017554 0.037317 0.037317 0.146833 2 -0.305895667033953 2.890e-02 0.015996 0.033307 0.033307 0.155776 3 -0.309347279717523 1.199e-02 0.019498 0.040650 0.040650 0.163446 4 -0.309098645622562 2.264e-03 0.019863 0.041288 0.041288 0.163660 5 -0.309205323003058 8.739e-04 0.020069 0.041709 0.041709 0.163580 6 -0.309206603550254 1.820e-04 0.020105 0.041783 0.041783 0.163477 7 -0.309206830139143 4.312e-05 0.020110 0.041795 0.041795 0.163456 8 -0.309207182076828 1.460e-05 0.020113 0.041801 0.041801 0.163451 9 -0.309206974941378 4.312e-06 0.020114 0.041803 0.041803 0.163451 10 -0.309206811625498 1.315e-06 0.020114 0.041803 0.041803 0.163450 11 -0.309206848376305 4.960e-07 0.020114 0.041803 0.041803 0.163450 12 -0.309206815844531 1.933e-07 0.020114 0.041803 0.041803 0.163450 13 -0.309206814244504 4.397e-08 0.020114 0.041803 0.041803 0.163450 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308690467 2 5 0.0238131895 2 3 0.0174510137 4 58 0.0167297423 2 6 -0.0159165301 4 59 0.0126564392 2 1 -0.0126092184 2 36 -0.0114230180 4 68 0.0111282017 3 12 -0.0110263561 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421310810 4 4 60 60 -0.0408449486 3 3 5 5 -0.0257199732 4 4 58 60 -0.0241942914 4 4 60 58 -0.0241942914 2 2 5 5 -0.0225176456 3 3 58 60 -0.0221679349 3 3 60 58 -0.0221679349 2 4 5 60 -0.0204278870 4 2 60 5 -0.0204278870 SCF energy (wfn) = -112.752159410521358 Reference energy (file100) = -112.752159410521912 Opposite-spin MP2 correlation energy = -0.222851428945335 Same-spin MP2 correlation energy = -0.080119418496866 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302970847442201 * MP2 total energy = -113.055130257964109 Opposite-spin CCSD correlation energy = -0.241608449236399 Same-spin CCSD correlation energy = -0.067598365008105 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309206814244504 * CCSD total energy = -113.061366224766417 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.128231670361231 SCF energy (wfn) = -112.752159410521358 Reference energy (file100) = -112.752159410521912 CCSD energy (file100) = -0.309206814244504 Total CCSD energy (file100) = -113.061366224766417 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012874087258440 * CCSD(T) total energy = -113.074240312024855 Psi4 stopped on: Thursday, 06 November 2025 03:26PM Psi4 wall time for execution: 0:00:13.50 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, -3.0422188429368274e-16, 4.967971405297664, 0.0, 1.3021738883606564, -3.2354600597567376, 0.0, 3.0422188429368274e-16, -4.968669412515428, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:26:22 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236390440244 0.000000000000 12.000000000000 O -0.000000000000 4.967971405298 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.235460059757 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.968669412515 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96901 B = 0.05727 C = 0.05566 [cm^-1] Rotational constants: A = 59029.38414 B = 1717.04347 C = 1668.50994 [MHz] Nuclear repulsion = 22.154825375096053 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282367 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8024014200E-03. Reciprocal condition number of the overlap matrix is 3.9051141052E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81712917702603 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72328499109912 -9.06156e-01 4.01903e-03 DIIS/ADIIS @RHF iter 2: -112.73196187903338 -8.67689e-03 3.39434e-03 DIIS/ADIIS @RHF iter 3: -112.75225869610937 -2.02968e-02 2.37039e-04 DIIS/ADIIS @RHF iter 4: -112.75239409301076 -1.35397e-04 2.47163e-05 DIIS @RHF iter 5: -112.75239638346984 -2.29046e-06 5.13181e-06 DIIS @RHF iter 6: -112.75239651916125 -1.35691e-07 1.07636e-06 DIIS @RHF iter 7: -112.75239652411494 -4.95369e-09 1.70435e-07 DIIS @RHF iter 8: -112.75239652423487 -1.19925e-10 3.46964e-08 DIIS @RHF iter 9: -112.75239652423983 -4.95959e-12 7.01516e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679029 2Ap -11.381379 3Ap -1.517178 4Ap -0.806678 5Ap -0.633183 1App -0.633136 6Ap -0.556700 Virtual: 7Ap 0.047865 2App 0.072888 8Ap 0.076572 9Ap 0.078291 10Ap 0.100522 3App 0.107868 11Ap 0.113462 12Ap 0.162616 4App 0.166908 13Ap 0.174175 14Ap 0.203912 5App 0.218635 15Ap 0.220979 16Ap 0.234814 6App 0.253681 17Ap 0.254389 18Ap 0.282459 19Ap 0.338506 20Ap 0.404725 7App 0.419262 21Ap 0.443011 8App 0.468613 22Ap 0.499135 23Ap 0.514080 9App 0.539169 24Ap 0.552145 25Ap 0.567845 26Ap 0.595024 10App 0.605736 27Ap 0.616939 11App 0.617752 28Ap 0.690498 29Ap 0.734658 12App 0.749765 30Ap 0.818903 31Ap 0.927960 32Ap 0.964797 13App 1.003183 33Ap 1.030870 34Ap 1.065106 14App 1.065289 35Ap 1.101750 15App 1.206950 36Ap 1.215939 16App 1.259579 37Ap 1.276117 38Ap 1.312573 39Ap 1.380280 40Ap 1.440236 17App 1.442326 41Ap 1.453917 18App 1.658351 19App 1.665951 42Ap 1.676560 43Ap 1.717465 20App 1.961242 44Ap 1.976810 45Ap 2.099026 46Ap 2.145439 47Ap 2.218127 21App 2.237648 48Ap 2.261204 22App 2.357146 49Ap 2.434278 50Ap 2.620183 51Ap 2.984444 23App 3.297050 52Ap 3.307401 24App 3.556148 53Ap 3.562874 54Ap 3.609769 25App 3.671584 55Ap 3.677111 56Ap 4.028768 57Ap 4.480033 26App 4.870872 58Ap 4.882423 27App 5.001015 59Ap 5.008360 60Ap 5.647778 28App 5.835554 61Ap 5.873856 62Ap 7.072625 63Ap 18.276916 64Ap 33.514309 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75239652423983 => Energetics <= Nuclear Repulsion Energy = 22.1548253750960527 One-Electron Energy = -197.3998799250447860 Two-Electron Energy = 62.4926580257089128 Total Energy = -112.7523965242398276 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 : 7.7299066 -7.8130433 -0.0831367 Dipole Y : -59.2720206 59.1621139 -0.1099068 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1378086 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:26:24 2025 Module time: user time = 12.62 seconds = 0.21 minutes system time = 0.37 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3819.90 seconds = 63.66 minutes system time = 258.67 seconds = 4.31 minutes total time = 528 seconds = 8.80 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756964 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:26:26 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54336661645031 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15482537509605 SCF energy = -112.75239652423983 One-electron energy = -56.43396244367972 Two-electron energy = 24.07010716079356 Reference energy = -112.75239652424042 *** tstop() called on nod13 at Thu Nov 6 15:26:29 2025 Module time: user time = 22.52 seconds = 0.38 minutes system time = 2.17 seconds = 0.04 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 3846.76 seconds = 64.11 minutes system time = 261.03 seconds = 4.35 minutes total time = 533 seconds = 8.88 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.154825375096053 SCF energy (wfn) = -112.752396524239828 Reference energy (file100) = -112.752396524240424 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027164785453347 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302716478545335 0.000e+00 0.000000 0.000000 0.000000 0.145434 1 -0.294339477218879 7.267e-02 0.017476 0.037142 0.037142 0.146777 2 -0.305714636960496 2.875e-02 0.015940 0.033179 0.033179 0.155718 3 -0.309147974161279 1.193e-02 0.019423 0.040479 0.040479 0.163362 4 -0.308900915405788 2.251e-03 0.019785 0.041110 0.041110 0.163574 5 -0.309006775189898 8.674e-04 0.019989 0.041526 0.041526 0.163496 6 -0.309008104062141 1.808e-04 0.020024 0.041600 0.041600 0.163394 7 -0.309008324378101 4.287e-05 0.020030 0.041612 0.041612 0.163373 8 -0.309008674383658 1.451e-05 0.020032 0.041618 0.041618 0.163368 9 -0.309008470016251 4.279e-06 0.020033 0.041619 0.041619 0.163368 10 -0.309008308155160 1.306e-06 0.020033 0.041619 0.041619 0.163367 11 -0.309008344541412 4.926e-07 0.020033 0.041619 0.041619 0.163367 12 -0.309008312282821 1.916e-07 0.020033 0.041619 0.041619 0.163367 13 -0.309008310735109 4.364e-08 0.020033 0.041619 0.041619 0.163367 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307710524 2 5 0.0235247504 2 3 0.0173159649 4 58 0.0165577232 2 6 -0.0161594091 4 59 0.0125447431 2 1 -0.0124495818 2 36 -0.0114212354 4 68 0.0110963810 3 12 -0.0110081882 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422656036 4 4 60 60 -0.0408976812 3 3 5 5 -0.0253880481 4 4 58 60 -0.0240539628 4 4 60 58 -0.0240539628 2 2 5 5 -0.0221032784 3 3 58 60 -0.0220833526 3 3 60 58 -0.0220833526 2 4 5 60 -0.0202523603 4 2 60 5 -0.0202523603 SCF energy (wfn) = -112.752396524239828 Reference energy (file100) = -112.752396524240424 Opposite-spin MP2 correlation energy = -0.222674725328946 Same-spin MP2 correlation energy = -0.080041753216389 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302716478545335 * MP2 total energy = -113.055113002785760 Opposite-spin CCSD correlation energy = -0.241445195415411 Same-spin CCSD correlation energy = -0.067563115319698 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309008310735109 * CCSD total energy = -113.061404834975534 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.154825375096053 SCF energy (wfn) = -112.752396524239828 Reference energy (file100) = -112.752396524240424 CCSD energy (file100) = -0.309008310735109 Total CCSD energy (file100) = -113.061404834975534 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012834251929891 * CCSD(T) total energy = -113.074239086905422 Psi4 stopped on: Thursday, 06 November 2025 03:26PM Psi4 wall time for execution: 0:00:12.92 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0009973382531641766, 4.968320408906546, 0.0, 1.3027437182895192, -3.235111056147856, 0.0, 0.0005698299288630147, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:26:35 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000997338253 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302743718290 -3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000569829929 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96950 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59044.13787 B = 1717.20845 C = 1668.67752 [MHz] Nuclear repulsion = 22.147641574753056 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8024975396E-03. Reciprocal condition number of the overlap matrix is 3.9052122463E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81635278309862 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72317854724272 -9.06826e-01 4.02142e-03 DIIS/ADIIS @RHF iter 2: -112.73184070925402 -8.66216e-03 3.39881e-03 DIIS/ADIIS @RHF iter 3: -112.75219542244028 -2.03547e-02 2.37120e-04 DIIS/ADIIS @RHF iter 4: -112.75233094612202 -1.35524e-04 2.47616e-05 DIIS @RHF iter 5: -112.75233324601064 -2.29989e-06 5.14383e-06 DIIS @RHF iter 6: -112.75233338253925 -1.36529e-07 1.08312e-06 DIIS @RHF iter 7: -112.75233338754438 -5.00513e-09 1.72750e-07 DIIS @RHF iter 8: -112.75233338766688 -1.22498e-10 3.55321e-08 DIIS @RHF iter 9: -112.75233338767183 -4.94538e-12 7.10700e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679040 2Ap -11.381534 3Ap -1.516921 4Ap -0.806646 5Ap -0.633026 1App -0.632979 6Ap -0.556740 Virtual: 7Ap 0.047861 2App 0.072860 8Ap 0.076548 9Ap 0.078294 10Ap 0.100500 3App 0.107858 11Ap 0.113464 12Ap 0.162560 4App 0.166815 13Ap 0.174174 14Ap 0.203897 5App 0.218630 15Ap 0.220967 16Ap 0.234819 6App 0.253687 17Ap 0.254390 18Ap 0.282470 19Ap 0.338514 20Ap 0.404703 7App 0.419245 21Ap 0.443021 8App 0.468616 22Ap 0.499106 23Ap 0.513994 9App 0.539132 24Ap 0.552136 25Ap 0.567879 26Ap 0.595029 10App 0.605719 27Ap 0.616927 11App 0.617763 28Ap 0.690547 29Ap 0.734688 12App 0.749813 30Ap 0.818979 31Ap 0.927563 32Ap 0.964796 13App 1.003178 33Ap 1.030842 34Ap 1.065074 14App 1.065280 35Ap 1.101707 15App 1.206881 36Ap 1.215865 16App 1.259587 37Ap 1.276118 38Ap 1.312611 39Ap 1.380273 40Ap 1.440289 17App 1.442320 41Ap 1.453939 18App 1.658224 19App 1.665784 42Ap 1.676452 43Ap 1.717385 20App 1.961102 44Ap 1.976649 45Ap 2.098926 46Ap 2.144952 47Ap 2.217688 21App 2.237657 48Ap 2.261203 22App 2.357146 49Ap 2.434319 50Ap 2.620177 51Ap 2.984014 23App 3.297045 52Ap 3.307409 24App 3.556173 53Ap 3.562905 54Ap 3.609770 25App 3.671583 55Ap 3.677119 56Ap 4.028242 57Ap 4.480028 26App 4.870874 58Ap 4.882433 27App 5.001010 59Ap 5.008357 60Ap 5.647782 28App 5.835550 61Ap 5.873876 62Ap 7.072623 63Ap 18.276917 64Ap 33.514305 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75233338767183 => Energetics <= Nuclear Repulsion Energy = 22.1476415747530559 One-Electron Energy = -197.3861798828981193 Two-Electron Energy = 62.4862049204732273 Total Energy = -112.7523333876718254 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 : 7.7375390 -7.8210220 -0.0834831 Dipole Y : -59.2677861 59.1572296 -0.1105565 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1385358 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:26:37 2025 Module time: user time = 12.07 seconds = 0.20 minutes system time = 0.26 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3911.29 seconds = 65.19 minutes system time = 265.60 seconds = 4.43 minutes total time = 541 seconds = 9.02 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814768 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:26:39 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53977348725894 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14764157475306 SCF energy = -112.75233338767183 One-electron energy = -56.42777979671843 Two-electron energy = 24.06757832155248 Reference energy = -112.75233338767184 *** tstop() called on nod13 at Thu Nov 6 15:26:43 2025 Module time: user time = 23.51 seconds = 0.39 minutes system time = 2.05 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3939.08 seconds = 65.65 minutes system time = 267.81 seconds = 4.46 minutes total time = 547 seconds = 9.12 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.147641574753056 SCF energy (wfn) = -112.752333387671825 Reference energy (file100) = -112.752333387671840 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027851652992664 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302785165299266 0.000e+00 0.000000 0.000000 0.000000 0.145478 1 -0.294376238562381 7.274e-02 0.017497 0.037189 0.037189 0.146792 2 -0.305763555123989 2.879e-02 0.015955 0.033214 0.033214 0.155734 3 -0.309201821735697 1.195e-02 0.019443 0.040525 0.040525 0.163385 4 -0.308954337348059 2.255e-03 0.019806 0.041158 0.041158 0.163597 5 -0.309060417310942 8.692e-04 0.020011 0.041576 0.041576 0.163518 6 -0.309061733316831 1.812e-04 0.020046 0.041649 0.041649 0.163416 7 -0.309061955283194 4.294e-05 0.020051 0.041661 0.041661 0.163395 8 -0.309062305827086 1.454e-05 0.020054 0.041667 0.041667 0.163391 9 -0.309062100741546 4.288e-06 0.020055 0.041669 0.041669 0.163390 10 -0.309061938473335 1.309e-06 0.020055 0.041669 0.041669 0.163390 11 -0.309061974960036 4.935e-07 0.020055 0.041669 0.041669 0.163390 12 -0.309061942622785 1.920e-07 0.020055 0.041669 0.041669 0.163390 13 -0.309061941060025 4.373e-08 0.020055 0.041669 0.041669 0.163390 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307979342 2 5 0.0236035561 2 3 0.0173527832 4 58 0.0166042313 2 6 -0.0160939763 4 59 0.0125740001 2 1 -0.0124928383 2 36 -0.0114221068 4 68 0.0111049385 3 12 -0.0110133275 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422306008 4 4 60 60 -0.0408845774 3 3 5 5 -0.0254801789 4 4 58 60 -0.0240922896 4 4 60 58 -0.0240922896 2 2 5 5 -0.0222150746 3 3 58 60 -0.0221069361 3 3 60 58 -0.0221069361 2 4 5 60 -0.0203002668 4 2 60 5 -0.0203002668 SCF energy (wfn) = -112.752333387671825 Reference energy (file100) = -112.752333387671840 Opposite-spin MP2 correlation energy = -0.222722453568713 Same-spin MP2 correlation energy = -0.080062711730553 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302785165299266 * MP2 total energy = -113.055118552971109 Opposite-spin CCSD correlation energy = -0.241489305712823 Same-spin CCSD correlation energy = -0.067572635347202 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309061941060025 * CCSD total energy = -113.061395328731862 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.147641574753056 SCF energy (wfn) = -112.752333387671825 Reference energy (file100) = -112.752333387671840 CCSD energy (file100) = -0.309061941060025 Total CCSD energy (file100) = -113.061395328731862 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012845004164605 * CCSD(T) total energy = -113.074240332896466 Psi4 stopped on: Thursday, 06 November 2025 03:26PM Psi4 wall time for execution: 0:00:12.77 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0009973382531635682, 4.968320408906546, 0.0, 1.3016040584317936, -3.235111056147856, 0.0, -0.0005698299288624063, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:26:48 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O 0.000997338253 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301604058432 -3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000569829929 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96803 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59000.00333 B = 1717.30401 C = 1668.73247 [MHz] Nuclear repulsion = 22.135404393738586 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282379 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8032056640E-03. Reciprocal condition number of the overlap matrix is 3.9067736843E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81502967052326 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72299515476948 -9.07965e-01 4.02550e-03 DIIS/ADIIS @RHF iter 2: -112.73163204557369 -8.63689e-03 3.40646e-03 DIIS/ADIIS @RHF iter 3: -112.75208591778710 -2.04539e-02 2.37256e-04 DIIS/ADIIS @RHF iter 4: -112.75222165770496 -1.35740e-04 2.48392e-05 DIIS @RHF iter 5: -112.75222397380618 -2.31610e-06 5.16435e-06 DIIS @RHF iter 6: -112.75222411177262 -1.37966e-07 1.09480e-06 DIIS @RHF iter 7: -112.75222411686714 -5.09452e-09 1.76785e-07 DIIS @RHF iter 8: -112.75222411699389 -1.26747e-10 3.69629e-08 DIIS @RHF iter 9: -112.75222411699919 -5.30065e-12 7.24973e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679057 2Ap -11.381799 3Ap -1.516483 4Ap -0.806592 5Ap -0.632758 1App -0.632711 6Ap -0.556809 Virtual: 7Ap 0.047848 2App 0.072814 8Ap 0.076525 9Ap 0.078301 10Ap 0.100440 3App 0.107824 11Ap 0.113455 12Ap 0.162486 4App 0.166660 13Ap 0.174104 14Ap 0.203879 5App 0.218622 15Ap 0.220967 16Ap 0.234783 6App 0.253676 17Ap 0.254378 18Ap 0.282482 19Ap 0.338519 20Ap 0.404672 7App 0.419213 21Ap 0.443015 8App 0.468608 22Ap 0.499082 23Ap 0.513973 9App 0.539133 24Ap 0.552060 25Ap 0.567819 26Ap 0.595005 10App 0.605684 27Ap 0.616940 11App 0.617659 28Ap 0.690482 29Ap 0.734673 12App 0.749896 30Ap 0.819033 31Ap 0.926871 32Ap 0.964787 13App 1.003172 33Ap 1.030840 34Ap 1.064924 14App 1.065246 35Ap 1.101637 15App 1.206754 36Ap 1.215737 16App 1.259573 37Ap 1.276100 38Ap 1.312605 39Ap 1.380256 40Ap 1.440372 17App 1.442307 41Ap 1.453899 18App 1.658025 19App 1.665455 42Ap 1.676369 43Ap 1.717014 20App 1.960863 44Ap 1.976402 45Ap 2.098826 46Ap 2.144033 47Ap 2.216885 21App 2.237640 48Ap 2.261128 22App 2.357132 49Ap 2.434268 50Ap 2.620151 51Ap 2.983267 23App 3.297030 52Ap 3.307404 24App 3.556207 53Ap 3.562908 54Ap 3.609791 25App 3.671577 55Ap 3.677111 56Ap 4.027321 57Ap 4.480014 26App 4.870861 58Ap 4.882419 27App 5.000998 59Ap 5.008346 60Ap 5.647764 28App 5.835540 61Ap 5.873881 62Ap 7.072611 63Ap 18.276902 64Ap 33.514293 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75222411699919 => Energetics <= Nuclear Repulsion Energy = 22.1354043937385860 One-Electron Energy = -197.3628372054737952 Two-Electron Energy = 62.4752086947360326 Total Energy = -112.7522241169991730 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 : 7.7207544 -7.8050646 -0.0843102 Dipole Y : -59.2687158 59.1572296 -0.1114862 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1397762 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:26:50 2025 Module time: user time = 12.21 seconds = 0.20 minutes system time = 0.24 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4000.66 seconds = 66.68 minutes system time = 271.99 seconds = 4.53 minutes total time = 554 seconds = 9.23 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814923 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:26:51 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53365280811400 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13540439373859 SCF energy = -112.75222411699919 One-electron energy = -56.41724291438529 Two-electron energy = 24.06326721176135 Reference energy = -112.75222411699936 *** tstop() called on nod13 at Thu Nov 6 15:26:55 2025 Module time: user time = 23.22 seconds = 0.39 minutes system time = 1.98 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4028.24 seconds = 67.14 minutes system time = 274.15 seconds = 4.57 minutes total time = 559 seconds = 9.32 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.135404393738586 SCF energy (wfn) = -112.752224116999187 Reference energy (file100) = -112.752224116999358 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029021102098170 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302902110209817 0.000e+00 0.000000 0.000000 0.000000 0.145553 1 -0.294438662352681 7.286e-02 0.017533 0.037269 0.037269 0.146818 2 -0.305846749846407 2.886e-02 0.015981 0.033273 0.033273 0.155761 3 -0.309293425098761 1.197e-02 0.019478 0.040604 0.040604 0.163423 4 -0.309045217272267 2.261e-03 0.019842 0.041240 0.041240 0.163637 5 -0.309151673255308 8.721e-04 0.020047 0.041660 0.041660 0.163557 6 -0.309152966974257 1.817e-04 0.020083 0.041734 0.041734 0.163454 7 -0.309153191911324 4.305e-05 0.020088 0.041746 0.041746 0.163433 8 -0.309153543311960 1.457e-05 0.020091 0.041752 0.041752 0.163429 9 -0.309153336903580 4.303e-06 0.020092 0.041753 0.041753 0.163428 10 -0.309153173998882 1.313e-06 0.020092 0.041753 0.041753 0.163428 11 -0.309153210649241 4.951e-07 0.020092 0.041753 0.041753 0.163428 12 -0.309153178196128 1.928e-07 0.020092 0.041753 0.041753 0.163428 13 -0.309153176611386 4.388e-08 0.020092 0.041753 0.041753 0.163428 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308423634 2 5 0.0237361815 2 3 0.0174141700 4 58 0.0166828877 2 6 -0.0159814209 4 59 0.0126270498 2 1 -0.0125656584 2 36 -0.0114222344 4 68 0.0111196356 3 12 -0.0110211971 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421667118 4 4 60 60 -0.0408588062 3 3 5 5 -0.0256316805 4 4 58 60 -0.0241560760 4 4 60 58 -0.0241560760 2 2 5 5 -0.0224093231 3 3 58 60 -0.0221444883 3 3 60 58 -0.0221444883 2 4 5 60 -0.0203821808 4 2 60 5 -0.0203821808 SCF energy (wfn) = -112.752224116999187 Reference energy (file100) = -112.752224116999358 Opposite-spin MP2 correlation energy = -0.222803671988946 Same-spin MP2 correlation energy = -0.080098438220871 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302902110209817 * MP2 total energy = -113.055126227209172 Opposite-spin CCSD correlation energy = -0.241564333674519 Same-spin CCSD correlation energy = -0.067588842936868 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309153176611386 * CCSD total energy = -113.061377293610747 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.135404393738586 SCF energy (wfn) = -112.752224116999187 Reference energy (file100) = -112.752224116999358 CCSD energy (file100) = -0.309153176611386 Total CCSD energy (file100) = -113.061377293610747 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012863308296067 * CCSD(T) total energy = -113.074240601906808 Psi4 stopped on: Thursday, 06 November 2025 03:27PM Psi4 wall time for execution: 0:00:12.00 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.967323070653382, 0.0, 1.3021738883606564, -3.2345412262189934, 0.0, 3.0422188429368274e-16, -4.967750578977683, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:27:00 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.967323070653 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.234541226219 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.967750578978 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96884 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59024.27892 B = 1717.73378 C = 1669.15769 [MHz] Nuclear repulsion = 22.149668861085168 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282392 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8022955898E-03. Reciprocal condition number of the overlap matrix is 3.9044366893E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81657190856421 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72320868123776 -9.06637e-01 4.02074e-03 DIIS/ADIIS @RHF iter 2: -112.73187501165496 -8.66633e-03 3.39755e-03 DIIS/ADIIS @RHF iter 3: -112.75221336498119 -2.03384e-02 2.37097e-04 DIIS/ADIIS @RHF iter 4: -112.75234885287662 -1.35488e-04 2.47488e-05 DIIS @RHF iter 5: -112.75235115010072 -2.29722e-06 5.14044e-06 DIIS @RHF iter 6: -112.75235128639301 -1.36292e-07 1.08121e-06 DIIS @RHF iter 7: -112.75235129138339 -4.99038e-09 1.72094e-07 DIIS @RHF iter 8: -112.75235129150525 -1.21858e-10 3.52973e-08 DIIS @RHF iter 9: -112.75235129151025 -5.00222e-12 7.08306e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679037 2Ap -11.381490 3Ap -1.516994 4Ap -0.806655 5Ap -0.633070 1App -0.633023 6Ap -0.556729 Virtual: 7Ap 0.047863 2App 0.072869 8Ap 0.076557 9Ap 0.078295 10Ap 0.100507 3App 0.107862 11Ap 0.113467 12Ap 0.162573 4App 0.166841 13Ap 0.174171 14Ap 0.203907 5App 0.218630 15Ap 0.220982 16Ap 0.234810 6App 0.253682 17Ap 0.254383 18Ap 0.282475 19Ap 0.338506 20Ap 0.404716 7App 0.419233 21Ap 0.443031 8App 0.468623 22Ap 0.499134 23Ap 0.514041 9App 0.539178 24Ap 0.552154 25Ap 0.567862 26Ap 0.595031 10App 0.605737 27Ap 0.616955 11App 0.617752 28Ap 0.690536 29Ap 0.734674 12App 0.749805 30Ap 0.819043 31Ap 0.927673 32Ap 0.964830 13App 1.003184 33Ap 1.030868 34Ap 1.065107 14App 1.065290 35Ap 1.101739 15App 1.206898 36Ap 1.215891 16App 1.259600 37Ap 1.276119 38Ap 1.312656 39Ap 1.380271 40Ap 1.440281 17App 1.442321 41Ap 1.453948 18App 1.658272 19App 1.665831 42Ap 1.676525 43Ap 1.717404 20App 1.961144 44Ap 1.976720 45Ap 2.099005 46Ap 2.145108 47Ap 2.217813 21App 2.237661 48Ap 2.261205 22App 2.357149 49Ap 2.434360 50Ap 2.620190 51Ap 2.984144 23App 3.297045 52Ap 3.307422 24App 3.556172 53Ap 3.562894 54Ap 3.609830 25App 3.671583 55Ap 3.677114 56Ap 4.028397 57Ap 4.480029 26App 4.870877 58Ap 4.882441 27App 5.001011 59Ap 5.008359 60Ap 5.647780 28App 5.835553 61Ap 5.873904 62Ap 7.072627 63Ap 18.276921 64Ap 33.514307 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75235129151025 => Energetics <= Nuclear Repulsion Energy = 22.1496688610851677 One-Electron Energy = -197.3900462940124783 Two-Electron Energy = 62.4880261414170590 Total Energy = -112.7523512915102515 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 : 7.7296118 -7.8130433 -0.0834315 Dipole Y : -59.2595894 59.1492509 -0.1103385 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1383308 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:27:03 2025 Module time: user time = 17.04 seconds = 0.28 minutes system time = 0.35 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 4089.67 seconds = 68.16 minutes system time = 277.56 seconds = 4.63 minutes total time = 567 seconds = 9.45 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757640 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:27:06 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54078747449806 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14966886108517 SCF energy = -112.75235129151025 One-electron energy = -56.42952480304061 Two-electron energy = 24.06829212494360 Reference energy = -112.75235129150991 *** tstop() called on nod13 at Thu Nov 6 15:27:13 2025 Module time: user time = 39.28 seconds = 0.65 minutes system time = 2.86 seconds = 0.05 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 4135.22 seconds = 68.92 minutes system time = 280.63 seconds = 4.68 minutes total time = 577 seconds = 9.62 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.149668861085168 SCF energy (wfn) = -112.752351291510251 Reference energy (file100) = -112.752351291509910 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027658509630488 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302765850963049 0.000e+00 0.000000 0.000000 0.000000 0.145465 1 -0.294365934008179 7.272e-02 0.017491 0.037176 0.037176 0.146788 2 -0.305749818815303 2.878e-02 0.015951 0.033204 0.033204 0.155730 3 -0.309186695222780 1.194e-02 0.019438 0.040512 0.040512 0.163378 4 -0.308939330738918 2.254e-03 0.019800 0.041145 0.041145 0.163591 5 -0.309045348417016 8.687e-04 0.020004 0.041562 0.041562 0.163512 6 -0.309046668175263 1.811e-04 0.020040 0.041635 0.041635 0.163410 7 -0.309046889621289 4.292e-05 0.020045 0.041647 0.041647 0.163389 8 -0.309047240026711 1.453e-05 0.020048 0.041653 0.041653 0.163384 9 -0.309047035157094 4.286e-06 0.020049 0.041655 0.041655 0.163384 10 -0.309046872994961 1.308e-06 0.020049 0.041655 0.041655 0.163384 11 -0.309046909454466 4.933e-07 0.020049 0.041655 0.041655 0.163384 12 -0.309046877137041 1.919e-07 0.020049 0.041655 0.041655 0.163384 13 -0.309046875578350 4.371e-08 0.020049 0.041655 0.041655 0.163384 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307899619 2 5 0.0235766290 2 3 0.0173455472 4 58 0.0165913869 2 6 -0.0161146044 4 59 0.0125658751 2 1 -0.0124783990 2 36 -0.0114225799 4 68 0.0111022689 3 12 -0.0110116222 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422393214 4 4 60 60 -0.0408871796 3 3 5 5 -0.0254443400 4 4 58 60 -0.0240817496 4 4 60 58 -0.0240817496 2 2 5 5 -0.0221753872 3 3 58 60 -0.0221002917 3 3 60 58 -0.0221002917 2 4 5 60 -0.0202826852 4 2 60 5 -0.0202826852 SCF energy (wfn) = -112.752351291510251 Reference energy (file100) = -112.752351291509910 Opposite-spin MP2 correlation energy = -0.222709046422458 Same-spin MP2 correlation energy = -0.080056804540591 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302765850963049 * MP2 total energy = -113.055117142472966 Opposite-spin CCSD correlation energy = -0.241476918717937 Same-spin CCSD correlation energy = -0.067569956860414 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309046875578350 * CCSD total energy = -113.061398167088257 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.149668861085168 SCF energy (wfn) = -112.752351291510251 Reference energy (file100) = -112.752351291509910 CCSD energy (file100) = -0.309046875578350 Total CCSD energy (file100) = -113.061398167088257 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012841978493536 * CCSD(T) total energy = -113.074240145581797 Psi4 stopped on: Thursday, 06 November 2025 03:27PM Psi4 wall time for execution: 0:00:19.59 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.96931774715971, 0.0, 1.3021738883606564, -3.2356808860767186, 0.0, 3.0422188429368274e-16, -4.968890238835409, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:27:20 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.969317747160 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.235680886077 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.968890238835 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96869 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59019.86200 B = 1716.77894 C = 1668.25255 [MHz] Nuclear repulsion = 22.133381021266278 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282362 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8034075228E-03. Reciprocal condition number of the overlap matrix is 3.9075491246E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81481082958632 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72296465425370 -9.08154e-01 4.02618e-03 DIIS/ADIIS @RHF iter 2: -112.73159733615589 -8.63268e-03 3.40773e-03 DIIS/ADIIS @RHF iter 3: -112.75206766386368 -2.04703e-02 2.37279e-04 DIIS/ADIIS @RHF iter 4: -112.75220343981130 -1.35776e-04 2.48521e-05 DIIS @RHF iter 5: -112.75220575862022 -2.31881e-06 5.16776e-06 DIIS @RHF iter 6: -112.75220589682641 -1.38206e-07 1.09675e-06 DIIS @RHF iter 7: -112.75220590193601 -5.10960e-09 1.77461e-07 DIIS @RHF iter 8: -112.75220590206364 -1.27628e-10 3.71990e-08 DIIS @RHF iter 9: -112.75220590206912 -5.48539e-12 7.27073e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679060 2Ap -11.381842 3Ap -1.516411 4Ap -0.806583 5Ap -0.632714 1App -0.632667 6Ap -0.556820 Virtual: 7Ap 0.047847 2App 0.072806 8Ap 0.076516 9Ap 0.078300 10Ap 0.100433 3App 0.107821 11Ap 0.113452 12Ap 0.162473 4App 0.166633 13Ap 0.174107 14Ap 0.203868 5App 0.218622 15Ap 0.220952 16Ap 0.234791 6App 0.253680 17Ap 0.254385 18Ap 0.282477 19Ap 0.338527 20Ap 0.404659 7App 0.419225 21Ap 0.443005 8App 0.468601 22Ap 0.499054 23Ap 0.513926 9App 0.539087 24Ap 0.552042 25Ap 0.567836 26Ap 0.595003 10App 0.605666 27Ap 0.616912 11App 0.617670 28Ap 0.690494 29Ap 0.734687 12App 0.749905 30Ap 0.818970 31Ap 0.926761 32Ap 0.964754 13App 1.003166 33Ap 1.030814 34Ap 1.064892 14App 1.065235 35Ap 1.101605 15App 1.206737 36Ap 1.215710 16App 1.259561 37Ap 1.276099 38Ap 1.312560 39Ap 1.380258 40Ap 1.440379 17App 1.442306 41Ap 1.453890 18App 1.657975 19App 1.665409 42Ap 1.676296 43Ap 1.716996 20App 1.960821 44Ap 1.976330 45Ap 2.098746 46Ap 2.143877 47Ap 2.216761 21App 2.237636 48Ap 2.261126 22App 2.357129 49Ap 2.434227 50Ap 2.620138 51Ap 2.983137 23App 3.297031 52Ap 3.307391 24App 3.556208 53Ap 3.562919 54Ap 3.609731 25App 3.671577 55Ap 3.677116 56Ap 4.027167 57Ap 4.480014 26App 4.870858 58Ap 4.882411 27App 5.000998 59Ap 5.008344 60Ap 5.647765 28App 5.835537 61Ap 5.873852 62Ap 7.072607 63Ap 18.276898 64Ap 33.514291 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75220590206912 => Energetics <= Nuclear Repulsion Energy = 22.1333810212662776 One-Electron Energy = -197.3589776918291250 Two-Electron Energy = 62.4733907684937293 Total Energy = -112.7522059020691216 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 : 7.7286822 -7.8130433 -0.0843611 Dipole Y : -59.2769130 59.1652083 -0.1117047 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1399812 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:27:21 2025 Module time: user time = 11.92 seconds = 0.20 minutes system time = 0.34 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4210.04 seconds = 70.17 minutes system time = 286.16 seconds = 4.77 minutes total time = 585 seconds = 9.75 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756719 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:27:23 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53264078000510 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13338102126628 SCF energy = -112.75220590206912 One-electron energy = -56.41550074632647 Two-electron energy = 24.06255460299585 Reference energy = -112.75220590206943 *** tstop() called on nod13 at Thu Nov 6 15:27:26 2025 Module time: user time = 21.39 seconds = 0.36 minutes system time = 2.01 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 4235.59 seconds = 70.59 minutes system time = 288.30 seconds = 4.81 minutes total time = 590 seconds = 9.83 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.133381021266278 SCF energy (wfn) = -112.752205902069122 Reference energy (file100) = -112.752205902069434 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029214195532131 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302921419553213 0.000e+00 0.000000 0.000000 0.000000 0.145565 1 -0.294448946897953 7.288e-02 0.017539 0.037283 0.037283 0.146822 2 -0.305860474951951 2.887e-02 0.015985 0.033283 0.033283 0.155765 3 -0.309308540957808 1.198e-02 0.019484 0.040617 0.040617 0.163429 4 -0.309060213191746 2.262e-03 0.019848 0.041254 0.041254 0.163643 5 -0.309166731662800 8.726e-04 0.020054 0.041674 0.041674 0.163563 6 -0.309168021568642 1.818e-04 0.020089 0.041748 0.041748 0.163461 7 -0.309168247026335 4.307e-05 0.020095 0.041760 0.041760 0.163440 8 -0.309168598564911 1.458e-05 0.020097 0.041766 0.041766 0.163435 9 -0.309168391938904 4.305e-06 0.020098 0.041767 0.041767 0.163434 10 -0.309168228927399 1.313e-06 0.020098 0.041767 0.041767 0.163434 11 -0.309168265604924 4.953e-07 0.020098 0.041767 0.041767 0.163434 12 -0.309168233132012 1.930e-07 0.020098 0.041767 0.041767 0.163434 13 -0.309168231543156 4.391e-08 0.020098 0.041767 0.041767 0.163434 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308502869 2 5 0.0237627564 2 3 0.0174213858 4 58 0.0166957905 2 6 -0.0159607927 4 59 0.0126351992 2 1 -0.0125801280 2 36 -0.0114217396 4 68 0.0111223052 3 12 -0.0110229059 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421578606 4 4 60 60 -0.0408560392 3 3 5 5 -0.0256667915 4 4 58 60 -0.0241665789 4 4 60 58 -0.0241665789 2 2 5 5 -0.0224484005 3 3 58 60 -0.0221510955 3 3 60 58 -0.0221510955 2 4 5 60 -0.0203993311 4 2 60 5 -0.0203993311 SCF energy (wfn) = -112.752205902069122 Reference energy (file100) = -112.752205902069434 Opposite-spin MP2 correlation energy = -0.222817074344859 Same-spin MP2 correlation energy = -0.080104345208354 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302921419553213 * MP2 total energy = -113.055127321622649 Opposite-spin CCSD correlation energy = -0.241576711831441 Same-spin CCSD correlation energy = -0.067591519711716 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309168231543156 * CCSD total energy = -113.061374133612588 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.133381021266278 SCF energy (wfn) = -112.752205902069122 Reference energy (file100) = -112.752205902069434 CCSD energy (file100) = -0.309168231543156 Total CCSD energy (file100) = -113.061374133612588 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012866337071058 * CCSD(T) total energy = -113.074240470683648 Psi4 stopped on: Thursday, 06 November 2025 03:27PM Psi4 wall time for execution: 0:00:10.69 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3010828732371804, -3.235111056147856, 0.0, 0.0008185214984328639, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:27:30 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301082873237 -3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000818521498 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97123 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59095.95771 B = 1717.24947 C = 1668.75761 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282381 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8019255016E-03. Reciprocal condition number of the overlap matrix is 3.9038624254E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577764 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308717039911 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173672831753 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214093834140 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227657009543 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227887806800 -2.30797e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227901531379 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227902036335 -5.04956e-09 1.74755e-07 DIIS @RHF iter 8: -112.75227902048802 -1.24672e-10 3.62470e-08 DIIS @RHF iter 9: -112.75227902049303 -5.01643e-12 7.18083e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047852 2App 0.072836 8Ap 0.076535 9Ap 0.078299 10Ap 0.100471 3App 0.107841 11Ap 0.113462 12Ap 0.162521 4App 0.166736 13Ap 0.174152 14Ap 0.203904 5App 0.218653 15Ap 0.220979 16Ap 0.234801 6App 0.253681 17Ap 0.254403 18Ap 0.282478 19Ap 0.338518 20Ap 0.404670 7App 0.419230 21Ap 0.443062 8App 0.468610 22Ap 0.499087 23Ap 0.513948 9App 0.539098 24Ap 0.552105 25Ap 0.567868 26Ap 0.595010 10App 0.605692 27Ap 0.616928 11App 0.617752 28Ap 0.690537 29Ap 0.734708 12App 0.749857 30Ap 0.819075 31Ap 0.927218 32Ap 0.964919 13App 1.003312 33Ap 1.031014 34Ap 1.065002 14App 1.065285 35Ap 1.101702 15App 1.206821 36Ap 1.215813 16App 1.259700 37Ap 1.276193 38Ap 1.312705 39Ap 1.380295 40Ap 1.440318 17App 1.442217 41Ap 1.453846 18App 1.658126 19App 1.665629 42Ap 1.676406 43Ap 1.717221 20App 1.960984 44Ap 1.976532 45Ap 2.099242 46Ap 2.144591 47Ap 2.217293 21App 2.237680 48Ap 2.261143 22App 2.356954 49Ap 2.434142 50Ap 2.621114 51Ap 2.983656 23App 3.298443 52Ap 3.308802 24App 3.556193 53Ap 3.563102 54Ap 3.610617 25App 3.671581 55Ap 3.677120 56Ap 4.027797 57Ap 4.480513 26App 4.870972 58Ap 4.882534 27App 5.001170 59Ap 5.008533 60Ap 5.647198 28App 5.836128 61Ap 5.874497 62Ap 7.077078 63Ap 18.277534 64Ap 33.514409 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227902049303 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745089822276952 Two-Electron Energy = 62.4807071705846795 Total Energy = -112.7522790204930345 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 : 7.7291469 -7.8130433 -0.0838964 Dipole Y : -59.2682510 59.1572296 -0.1110214 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:27:32 2025 Module time: user time = 11.43 seconds = 0.19 minutes system time = 0.20 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4284.03 seconds = 71.40 minutes system time = 291.11 seconds = 4.85 minutes total time = 596 seconds = 9.93 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813224 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:27:33 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304994974 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227902049303 One-electron energy = -56.42251195645894 Two-electron energy = 24.06542319476538 Reference energy = -112.75227902049332 *** tstop() called on nod13 at Thu Nov 6 15:27:37 2025 Module time: user time = 21.01 seconds = 0.35 minutes system time = 1.90 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4309.01 seconds = 71.82 minutes system time = 293.18 seconds = 4.89 minutes total time = 601 seconds = 10.02 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279020493035 Reference energy (file100) = -112.752279020493319 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436588609666 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843658860967 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407491792796 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805184484181 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247654105208 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999807744019 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106075517740 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107380470523 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107603890077 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107954871752 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107749133067 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107586541604 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107623110758 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107590715304 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107589141480 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308202963 2 5 0.0236676301 2 3 0.0173843004 4 58 0.0166429600 2 6 -0.0160449042 4 59 0.0126011612 2 1 -0.0125290581 2 36 -0.0114213700 4 68 0.0111120848 3 12 -0.0110172524 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421991018 4 4 60 60 -0.0408721011 3 3 5 5 -0.0255525749 4 4 58 60 -0.0241234174 4 4 60 58 -0.0241234174 2 2 5 5 -0.0223071940 3 3 58 60 -0.0221251348 3 3 60 58 -0.0221251348 2 4 5 60 -0.0203390686 4 2 60 5 -0.0203390686 SCF energy (wfn) = -112.752279020493035 Reference energy (file100) = -112.752279020493319 Opposite-spin MP2 correlation energy = -0.222763086525431 Same-spin MP2 correlation energy = -0.080080572335536 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843658860967 * MP2 total energy = -113.055122679354284 Opposite-spin CCSD correlation energy = -0.241526847192418 Same-spin CCSD correlation energy = -0.067580741949062 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107589141480 * CCSD total energy = -113.061386609634795 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279020493035 Reference energy (file100) = -112.752279020493319 CCSD energy (file100) = -0.309107589141480 Total CCSD energy (file100) = -113.061386609634795 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854159067180 * CCSD(T) total energy = -113.074240768701983 Psi4 stopped on: Thursday, 06 November 2025 03:27PM Psi4 wall time for execution: 0:00:11.08 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3032649034841324, -3.235111056147856, 0.0, -0.0008185214984322554, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:27:41 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.303264903484 -3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000818521498 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96630 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58948.27299 B = 1717.26306 C = 1668.65239 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282376 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8037781831E-03. Reciprocal condition number of the overlap matrix is 3.9081247496E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577771 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308707664756 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173663370696 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214084719212 -2.04042e-02 2.37187e-04 DIIS/ADIIS @RHF iter 4: -112.75227647863916 -1.35631e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227878659399 -2.30795e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227892383856 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227892888815 -5.04959e-09 1.74753e-07 DIIS @RHF iter 8: -112.75227892901243 -1.24288e-10 3.62459e-08 DIIS @RHF iter 9: -112.75227892901792 -5.48539e-12 7.17974e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047858 2App 0.072839 8Ap 0.076538 9Ap 0.078296 10Ap 0.100470 3App 0.107842 11Ap 0.113457 12Ap 0.162526 4App 0.166738 13Ap 0.174126 14Ap 0.203871 5App 0.218599 15Ap 0.220955 16Ap 0.234800 6App 0.253681 17Ap 0.254365 18Ap 0.282474 19Ap 0.338515 20Ap 0.404705 7App 0.419227 21Ap 0.442974 8App 0.468615 22Ap 0.499102 23Ap 0.514019 9App 0.539167 24Ap 0.552091 25Ap 0.567830 26Ap 0.595025 10App 0.605711 27Ap 0.616939 11App 0.617670 28Ap 0.690493 29Ap 0.734653 12App 0.749852 30Ap 0.818937 31Ap 0.927216 32Ap 0.964664 13App 1.003038 33Ap 1.030669 34Ap 1.064995 14App 1.065240 35Ap 1.101642 15App 1.206814 36Ap 1.215788 16App 1.259461 37Ap 1.276024 38Ap 1.312512 39Ap 1.380234 40Ap 1.440342 17App 1.442410 41Ap 1.453991 18App 1.658125 19App 1.665608 42Ap 1.676416 43Ap 1.717178 20App 1.960981 44Ap 1.976518 45Ap 2.098510 46Ap 2.144395 47Ap 2.217278 21App 2.237617 48Ap 2.261188 22App 2.357324 49Ap 2.434444 50Ap 2.619216 51Ap 2.983624 23App 3.295633 52Ap 3.306012 24App 3.556187 53Ap 3.562704 54Ap 3.608951 25App 3.671579 55Ap 3.677111 56Ap 4.027766 57Ap 4.479532 26App 4.870763 58Ap 4.882318 27App 5.000839 59Ap 5.008171 60Ap 5.648344 28App 5.834963 61Ap 5.873261 62Ap 7.068160 63Ap 18.276287 64Ap 33.514189 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227892901792 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745081051211798 Two-Electron Energy = 62.4807063849532796 Total Energy = -112.7522789290179190 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 : 7.7291470 -7.8130433 -0.0838963 Dipole Y : -59.2682508 59.1572296 -0.1110212 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391557 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:27:43 2025 Module time: user time = 11.31 seconds = 0.19 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4362.31 seconds = 72.71 minutes system time = 297.06 seconds = 4.95 minutes total time = 607 seconds = 10.12 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813168 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:27:45 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305025698 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227892901792 One-electron energy = -56.42251111008480 Two-electron energy = 24.06542244017362 Reference energy = -112.75227892901817 *** tstop() called on nod13 at Thu Nov 6 15:27:48 2025 Module time: user time = 23.09 seconds = 0.38 minutes system time = 2.02 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 4389.55 seconds = 73.16 minutes system time = 299.21 seconds = 4.99 minutes total time = 612 seconds = 10.20 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278929017919 Reference energy (file100) = -112.752278929018175 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435783944459 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843578394446 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407411200966 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805103184811 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247571497350 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999725966480 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105993731176 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107298590385 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107522072740 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107873035979 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107667283504 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107504703217 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107541271102 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107508876196 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107507302579 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308200419 2 5 0.0236723188 2 3 0.0173826482 4 58 0.0166440460 2 6 -0.0160307154 4 59 0.0125998503 2 1 -0.0125292808 2 36 -0.0114230313 4 68 0.0111124833 3 12 -0.0110172654 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421983799 4 4 60 60 -0.0408714725 3 3 5 5 -0.0255598101 4 4 58 60 -0.0241249536 4 4 60 58 -0.0241249536 2 2 5 5 -0.0223175885 3 3 58 60 -0.0221263098 3 3 60 58 -0.0221263098 2 4 5 60 -0.0203437211 4 2 60 5 -0.0203437211 SCF energy (wfn) = -112.752278929017919 Reference energy (file100) = -112.752278929018175 Opposite-spin MP2 correlation energy = -0.222763014174525 Same-spin MP2 correlation energy = -0.080080564219921 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843578394446 * MP2 total energy = -113.055122507412619 Opposite-spin CCSD correlation energy = -0.241526774937410 Same-spin CCSD correlation energy = -0.067580732365169 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107507302579 * CCSD total energy = -113.061386436320760 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278929017919 Reference energy (file100) = -112.752278929018175 CCSD energy (file100) = -0.309107507302579 Total CCSD energy (file100) = -113.061386436320760 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854142353666 * CCSD(T) total energy = -113.074240578674420 Psi4 stopped on: Thursday, 06 November 2025 03:27PM Psi4 wall time for execution: 0:00:10.44 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.236202071271332, 0.0, 3.0422188429368274e-16, -4.967501887408114, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:27:52 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.236202071271 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96901 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59029.46141 B = 1717.32413 C = 1668.77502 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282383 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8021772744E-03. Reciprocal condition number of the overlap matrix is 3.9044306553E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577771 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308708952151 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173664518642 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214085682430 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227648832580 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227879628345 -2.30796e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227893352792 -1.37244e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227893857779 -5.04987e-09 1.74753e-07 DIIS @RHF iter 8: -112.75227893870201 -1.24217e-10 3.62456e-08 DIIS @RHF iter 9: -112.75227893870751 -5.49960e-12 7.17934e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047852 2App 0.072836 8Ap 0.076536 9Ap 0.078297 10Ap 0.100460 3App 0.107832 11Ap 0.113457 12Ap 0.162530 4App 0.166737 13Ap 0.174127 14Ap 0.203895 5App 0.218635 15Ap 0.220973 16Ap 0.234798 6App 0.253682 17Ap 0.254369 18Ap 0.282475 19Ap 0.338519 20Ap 0.404692 7App 0.419226 21Ap 0.443024 8App 0.468591 22Ap 0.499087 23Ap 0.514010 9App 0.539133 24Ap 0.552103 25Ap 0.567838 26Ap 0.595019 10App 0.605711 27Ap 0.616930 11App 0.617692 28Ap 0.690500 29Ap 0.734667 12App 0.749851 30Ap 0.818947 31Ap 0.927216 32Ap 0.964964 13App 1.003351 33Ap 1.030914 34Ap 1.065040 14App 1.065250 35Ap 1.101663 15App 1.206817 36Ap 1.215803 16App 1.259725 37Ap 1.276235 38Ap 1.312644 39Ap 1.380313 40Ap 1.440330 17App 1.442186 41Ap 1.453840 18App 1.658120 19App 1.665614 42Ap 1.676395 43Ap 1.717184 20App 1.960981 44Ap 1.976540 45Ap 2.099311 46Ap 2.144506 47Ap 2.217285 21App 2.237699 48Ap 2.261214 22App 2.356882 49Ap 2.434097 50Ap 2.621404 51Ap 2.983645 23App 3.298909 52Ap 3.309203 24App 3.556185 53Ap 3.563121 54Ap 3.610874 25App 3.671580 55Ap 3.677115 56Ap 4.027779 57Ap 4.480669 26App 4.871001 58Ap 4.882579 27App 5.001218 59Ap 5.008583 60Ap 5.647011 28App 5.836294 61Ap 5.874559 62Ap 7.078531 63Ap 18.277736 64Ap 33.514441 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227893870751 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745082549604888 Two-Electron Energy = 62.4807065251030025 Total Energy = -112.7522789387075051 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 : 7.7291471 -7.8130433 -0.0838962 Dipole Y : -59.2682509 59.1572296 -0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391556 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:27:53 2025 Module time: user time = 11.66 seconds = 0.19 minutes system time = 0.34 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4434.95 seconds = 73.92 minutes system time = 302.07 seconds = 5.03 minutes total time = 617 seconds = 10.28 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757222 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:27:55 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305135025 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227893870751 One-electron energy = -56.42251123150056 Two-electron energy = 24.06542255299300 Reference energy = -112.75227893870783 *** tstop() called on nod13 at Thu Nov 6 15:27:59 2025 Module time: user time = 21.63 seconds = 0.36 minutes system time = 1.94 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4460.65 seconds = 74.34 minutes system time = 304.14 seconds = 5.07 minutes total time = 623 seconds = 10.38 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278938707505 Reference energy (file100) = -112.752278938707832 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435539853184 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843553985318 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407390139870 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805081229659 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247549148957 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999703586968 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105971369801 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107276201580 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107499698680 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107850658203 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107644900147 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107482323313 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107518890742 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107486497317 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107484923878 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308201653 2 5 0.0236764925 2 3 0.0173818983 4 58 0.0166421481 2 6 -0.0160315616 4 59 0.0126020856 2 1 -0.0125283892 2 36 -0.0114216715 4 68 0.0111125107 3 12 -0.0110175210 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421987609 4 4 60 60 -0.0408718006 3 3 5 5 -0.0255686588 4 4 58 60 -0.0241221864 4 4 60 58 -0.0241221864 2 2 5 5 -0.0223252833 3 3 58 60 -0.0221238949 3 3 60 58 -0.0221238949 2 4 5 60 -0.0203473629 4 2 60 5 -0.0203473629 SCF energy (wfn) = -112.752278938707505 Reference energy (file100) = -112.752278938707832 Opposite-spin MP2 correlation energy = -0.222762993677587 Same-spin MP2 correlation energy = -0.080080560307731 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843553985318 * MP2 total energy = -113.055122492693144 Opposite-spin CCSD correlation energy = -0.241526755298831 Same-spin CCSD correlation energy = -0.067580729625048 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107484923878 * CCSD total energy = -113.061386423631703 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278938707505 Reference energy (file100) = -112.752278938707832 CCSD energy (file100) = -0.309107484923878 Total CCSD energy (file100) = -113.061386423631703 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854139908496 * CCSD(T) total energy = -113.074240563540201 Psi4 stopped on: Thursday, 06 November 2025 03:28PM Psi4 wall time for execution: 0:00:11.62 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.23402004102438, 0.0, 3.0422188429368274e-16, -4.969138930404979, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:28:04 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.234020041024 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96852 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59014.68133 B = 1717.18833 C = 1668.63498 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282375 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8035252092E-03. Reciprocal condition number of the overlap matrix is 3.9075536223E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577770 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308715754760 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173671685907 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214092872909 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227656042841 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227886839811 -2.30797e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227900564357 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227901069329 -5.04971e-09 1.74755e-07 DIIS @RHF iter 8: -112.75227901081750 -1.24217e-10 3.62473e-08 DIIS @RHF iter 9: -112.75227901082313 -5.62750e-12 7.18122e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047857 2App 0.072839 8Ap 0.076537 9Ap 0.078298 10Ap 0.100480 3App 0.107851 11Ap 0.113463 12Ap 0.162517 4App 0.166737 13Ap 0.174151 14Ap 0.203881 5App 0.218617 15Ap 0.220961 16Ap 0.234803 6App 0.253680 17Ap 0.254399 18Ap 0.282477 19Ap 0.338514 20Ap 0.404683 7App 0.419232 21Ap 0.443012 8App 0.468634 22Ap 0.499101 23Ap 0.513957 9App 0.539132 24Ap 0.552093 25Ap 0.567861 26Ap 0.595016 10App 0.605692 27Ap 0.616937 11App 0.617730 28Ap 0.690529 29Ap 0.734694 12App 0.749858 30Ap 0.819066 31Ap 0.927219 32Ap 0.964619 13App 1.002999 33Ap 1.030768 34Ap 1.064958 14App 1.065275 35Ap 1.101680 15App 1.206818 36Ap 1.215799 16App 1.259436 37Ap 1.275983 38Ap 1.312572 39Ap 1.380216 40Ap 1.440331 17App 1.442441 41Ap 1.453997 18App 1.658131 19App 1.665623 42Ap 1.676427 43Ap 1.717215 20App 1.960984 44Ap 1.976510 45Ap 2.098441 46Ap 2.144480 47Ap 2.217286 21App 2.237599 48Ap 2.261118 22App 2.357395 49Ap 2.434489 50Ap 2.618930 51Ap 2.983635 23App 3.295170 52Ap 3.305614 24App 3.556196 53Ap 3.562681 54Ap 3.608699 25App 3.671580 55Ap 3.677116 56Ap 4.027783 57Ap 4.479378 26App 4.870735 58Ap 4.882274 27App 5.000792 59Ap 5.008121 60Ap 5.648527 28App 5.834798 61Ap 5.873200 62Ap 7.066715 63Ap 18.276089 64Ap 33.514157 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227901082313 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745088324141079 Two-Electron Energy = 62.4807070304409962 Total Energy = -112.7522790108231305 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 : 7.7291468 -7.8130433 -0.0838965 Dipole Y : -59.2682510 59.1572296 -0.1110214 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:28:05 2025 Module time: user time = 11.53 seconds = 0.19 minutes system time = 0.28 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4517.18 seconds = 75.29 minutes system time = 308.08 seconds = 5.13 minutes total time = 629 seconds = 10.48 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757125 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:28:07 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304885576 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227901082313 One-electron energy = -56.42251183515076 Two-electron energy = 24.06542308203343 Reference energy = -112.75227901082312 *** tstop() called on nod13 at Thu Nov 6 15:28:10 2025 Module time: user time = 22.47 seconds = 0.37 minutes system time = 2.07 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 4543.86 seconds = 75.73 minutes system time = 310.29 seconds = 5.17 minutes total time = 634 seconds = 10.57 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279010823131 Reference energy (file100) = -112.752279010823116 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436833238038 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843683323804 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407512902468 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805206490043 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247676505043 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999830174841 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106097930438 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107402910705 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107626315483 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107977300880 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107771567781 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107608972863 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107645542473 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107613145537 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107611571535 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308201728 2 5 0.0236634737 2 3 0.0173850483 4 58 0.0166448564 2 6 -0.0160440271 4 59 0.0125989275 2 1 -0.0125299719 2 36 -0.0114227279 4 68 0.0111120575 3 12 -0.0110169974 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421987203 4 4 60 60 -0.0408717725 3 3 5 5 -0.0255437612 4 4 58 60 -0.0241261822 4 4 60 58 -0.0241261822 2 2 5 5 -0.0222995403 3 3 58 60 -0.0221275474 3 3 60 58 -0.0221275474 2 4 5 60 -0.0203354441 4 2 60 5 -0.0203354441 SCF energy (wfn) = -112.752279010823131 Reference energy (file100) = -112.752279010823116 Opposite-spin MP2 correlation energy = -0.222763107068203 Same-spin MP2 correlation energy = -0.080080576255601 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843683323804 * MP2 total energy = -113.055122694146917 Opposite-spin CCSD correlation energy = -0.241526866875980 Same-spin CCSD correlation energy = -0.067580744695555 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107611571535 * CCSD total energy = -113.061386622394650 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279010823131 Reference energy (file100) = -112.752279010823116 CCSD energy (file100) = -0.309107611571535 Total CCSD energy (file100) = -113.061386622394650 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854161520849 * CCSD(T) total energy = -113.074240783915499 Psi4 stopped on: Thursday, 06 November 2025 03:28PM Psi4 wall time for execution: 0:00:11.17 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.2363904402444015, 0.0, -0.0003490036088818941, 4.967971405297664, 0.0, 1.3018248847517748, -3.2354600597567376, 0.0, -0.0003490036088812857, -4.968669412515428, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:28:15 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.300894504264 3.236390440244 0.000000000000 12.000000000000 O -0.000349003609 4.967971405298 0.000000000000 15.994914619570 Gh(C) 1.301824884752 -3.235460059757 0.000000000000 12.000000000000 Gh(O) -0.000349003609 -4.968669412515 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97145 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59102.51680 B = 1717.06476 C = 1668.58841 [MHz] Nuclear repulsion = 22.164833942086975 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282368 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8015317822E-03. Reciprocal condition number of the overlap matrix is 3.9030927796E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81821044448193 -1.11818e+02 0.00000e+00 @RHF iter 1: -112.72343238562530 -9.05222e-01 4.01571e-03 DIIS/ADIIS @RHF iter 2: -112.73212963594706 -8.69725e-03 3.38812e-03 DIIS/ADIIS @RHF iter 3: -112.75234615255778 -2.02165e-02 2.36930e-04 DIIS/ADIIS @RHF iter 4: -112.75248137488948 -1.35222e-04 2.46542e-05 DIIS @RHF iter 5: -112.75248365241180 -2.27752e-06 5.11520e-06 DIIS @RHF iter 6: -112.75248378695171 -1.34540e-07 1.06705e-06 DIIS @RHF iter 7: -112.75248379183471 -4.88299e-09 1.67274e-07 DIIS @RHF iter 8: -112.75248379195141 -1.16700e-10 3.35395e-08 DIIS @RHF iter 9: -112.75248379195600 -4.59011e-12 6.88033e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679015 2Ap -11.381162 3Ap -1.517536 4Ap -0.806721 5Ap -0.633401 1App -0.633354 6Ap -0.556643 Virtual: 7Ap 0.047877 2App 0.072925 8Ap 0.076588 9Ap 0.078286 10Ap 0.100578 3App 0.107902 11Ap 0.113474 12Ap 0.162668 4App 0.167034 13Ap 0.174256 14Ap 0.203930 5App 0.218649 15Ap 0.220979 16Ap 0.234852 6App 0.253695 17Ap 0.254411 18Ap 0.282452 19Ap 0.338503 20Ap 0.404743 7App 0.419287 21Ap 0.443036 8App 0.468629 22Ap 0.499150 23Ap 0.514054 9App 0.539147 24Ap 0.552222 25Ap 0.567929 26Ap 0.595048 10App 0.605762 27Ap 0.616924 11App 0.617882 28Ap 0.690595 29Ap 0.734696 12App 0.749699 30Ap 0.818928 31Ap 0.928526 32Ap 0.964811 13App 1.003190 33Ap 1.030907 34Ap 1.065245 14App 1.065333 35Ap 1.101823 15App 1.207057 36Ap 1.216049 16App 1.259603 37Ap 1.276131 38Ap 1.312625 39Ap 1.380291 40Ap 1.440167 17App 1.442338 41Ap 1.453964 18App 1.658505 19App 1.666243 42Ap 1.676615 43Ap 1.717831 20App 1.961439 44Ap 1.977008 45Ap 2.099109 46Ap 2.146240 47Ap 2.218806 21App 2.237667 48Ap 2.261263 22App 2.357164 49Ap 2.434351 50Ap 2.620216 51Ap 2.985068 23App 3.297064 52Ap 3.307428 24App 3.556126 53Ap 3.562894 54Ap 3.609763 25App 3.671591 55Ap 3.677124 56Ap 4.029535 57Ap 4.480047 26App 4.870888 58Ap 4.882440 27App 5.001028 59Ap 5.008374 60Ap 5.647796 28App 5.835571 61Ap 5.873902 62Ap 7.072644 63Ap 18.276935 64Ap 33.514322 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75248379195600 => Energetics <= Nuclear Repulsion Energy = 22.1648339420869753 One-Electron Energy = -197.4189687877946255 Two-Electron Energy = 62.5016510537516510 Total Energy = -112.7524837919559957 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 : 7.7256967 -7.8081591 -0.0824624 Dipole Y : -59.2712616 59.1621139 -0.1091477 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1367965 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:28:16 2025 Module time: user time = 12.08 seconds = 0.20 minutes system time = 0.35 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4595.46 seconds = 76.59 minutes system time = 313.61 seconds = 5.23 minutes total time = 640 seconds = 10.67 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760546 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:28:18 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54837261758919 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.16483394208698 SCF energy = -112.75248379195600 One-electron energy = -56.44257787400517 Two-electron energy = 24.07363275755108 Reference energy = -112.75248379195632 *** tstop() called on nod13 at Thu Nov 6 15:28:22 2025 Module time: user time = 21.86 seconds = 0.36 minutes system time = 1.82 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4621.60 seconds = 77.03 minutes system time = 315.57 seconds = 5.26 minutes total time = 646 seconds = 10.77 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.164833942086975 SCF energy (wfn) = -112.752483791955996 Reference energy (file100) = -112.752483791956323 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3026211197848702 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302621119784870 0.000e+00 0.000000 0.000000 0.000000 0.145372 1 -0.294288504365687 7.257e-02 0.017447 0.037076 0.037076 0.146756 2 -0.305646774577986 2.869e-02 0.015919 0.033131 0.033131 0.155697 3 -0.309073256093221 1.191e-02 0.019395 0.040415 0.040415 0.163330 4 -0.308826786467671 2.246e-03 0.019755 0.041043 0.041043 0.163542 5 -0.308932340818779 8.650e-04 0.019959 0.041458 0.041458 0.163464 6 -0.308933687563968 1.804e-04 0.019994 0.041531 0.041531 0.163362 7 -0.308933905393932 4.278e-05 0.019999 0.041543 0.041543 0.163342 8 -0.308934254718371 1.448e-05 0.020002 0.041549 0.041549 0.163337 9 -0.308934051446219 4.268e-06 0.020003 0.041550 0.041550 0.163336 10 -0.308933890081323 1.303e-06 0.020003 0.041550 0.041550 0.163336 11 -0.308933926336148 4.914e-07 0.020003 0.041550 0.041550 0.163336 12 -0.308933894167498 1.909e-07 0.020003 0.041550 0.041550 0.163336 13 -0.308933892636501 4.352e-08 0.020003 0.041550 0.041550 0.163336 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307347784 2 5 0.0234121809 2 3 0.0172672538 4 58 0.0164943614 2 6 -0.0162548751 4 59 0.0125007298 2 1 -0.0123907430 2 36 -0.0114210684 4 68 0.0110841997 3 12 -0.0110018692 Largest TIjAb Amplitudes: 3 3 60 60 -0.0423177627 4 4 60 60 -0.0409183739 3 3 5 5 -0.0252563295 4 4 58 60 -0.0240023908 4 4 60 58 -0.0240023908 3 3 58 60 -0.0220533702 3 3 60 58 -0.0220533702 2 2 5 5 -0.0219350167 4 4 60 62 -0.0201979723 4 4 62 60 -0.0201979723 SCF energy (wfn) = -112.752483791955996 Reference energy (file100) = -112.752483791956323 Opposite-spin MP2 correlation energy = -0.222608506191020 Same-spin MP2 correlation energy = -0.080012613593850 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302621119784870 * MP2 total energy = -113.055104911741196 Opposite-spin CCSD correlation energy = -0.241384001323324 Same-spin CCSD correlation energy = -0.067549891313178 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308933892636501 * CCSD total energy = -113.061417684592826 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.164833942086975 SCF energy (wfn) = -112.752483791955996 Reference energy (file100) = -112.752483791956323 CCSD energy (file100) = -0.308933892636501 Total CCSD energy (file100) = -113.061417684592826 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012819355703782 * CCSD(T) total energy = -113.074237040296609 Psi4 stopped on: Thursday, 06 November 2025 03:28PM Psi4 wall time for execution: 0:00:11.24 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.2338316720513105, 0.0, 0.0003490036088812857, 4.968669412515428, 0.0, 1.302522891969538, -3.234762052538974, 0.0, 0.0003490036088818941, -4.967971405297664, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:28:26 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303453272457 3.233831672051 0.000000000000 12.000000000000 O 0.000349003609 4.968669412515 0.000000000000 15.994914619570 Gh(C) 1.302522891970 -3.234762052539 0.000000000000 12.000000000000 Gh(O) 0.000349003609 -4.967971405298 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96608 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 58941.73796 B = 1717.44774 C = 1668.82152 [MHz] Nuclear repulsion = 22.118260129368640 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282381 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8041702663E-03. Reciprocal condition number of the overlap matrix is 3.9088905620E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81317478700434 -1.11813e+02 0.00000e+00 @RHF iter 1: -112.72273460889348 -9.09560e-01 4.03125e-03 DIIS/ADIIS @RHF iter 2: -112.73133566179091 -8.60105e-03 3.41723e-03 DIIS/ADIIS @RHF iter 3: -112.75192956620083 -2.05939e-02 2.37449e-04 DIIS/ADIIS @RHF iter 4: -112.75206561208174 -1.36046e-04 2.49497e-05 DIIS @RHF iter 5: -112.75206795133724 -2.33926e-06 5.19334e-06 DIIS @RHF iter 6: -112.75206809135153 -1.40014e-07 1.11149e-06 DIIS @RHF iter 7: -112.75206809657541 -5.22388e-09 1.82619e-07 DIIS @RHF iter 8: -112.75206809670884 -1.33426e-10 3.89793e-08 DIIS @RHF iter 9: -112.75206809671515 -6.30962e-12 7.42439e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679082 2Ap -11.382170 3Ap -1.515869 4Ap -0.806517 5Ap -0.632384 1App -0.632337 6Ap -0.556905 Virtual: 7Ap 0.047832 2App 0.072749 8Ap 0.076484 9Ap 0.078309 10Ap 0.100362 3App 0.107780 11Ap 0.113446 12Ap 0.162376 4App 0.166441 13Ap 0.174025 14Ap 0.203846 5App 0.218603 15Ap 0.220955 16Ap 0.234749 6App 0.253669 17Ap 0.254357 18Ap 0.282500 19Ap 0.338530 20Ap 0.404632 7App 0.419170 21Ap 0.443000 8App 0.468596 22Ap 0.499037 23Ap 0.513913 9App 0.539118 24Ap 0.551973 25Ap 0.567770 26Ap 0.594987 10App 0.605641 27Ap 0.616943 11App 0.617542 28Ap 0.690435 29Ap 0.734664 12App 0.750009 30Ap 0.819084 31Ap 0.925901 32Ap 0.964774 13App 1.003160 33Ap 1.030776 34Ap 1.064759 14App 1.065192 35Ap 1.101522 15App 1.206579 36Ap 1.215554 16App 1.259558 37Ap 1.276087 38Ap 1.312591 39Ap 1.380238 40Ap 1.440494 17App 1.442289 41Ap 1.453874 18App 1.657722 19App 1.665018 42Ap 1.676205 43Ap 1.716570 20App 1.960527 44Ap 1.976043 45Ap 2.098627 46Ap 2.142741 47Ap 2.215790 21App 2.237630 48Ap 2.261075 22App 2.357114 49Ap 2.434236 50Ap 2.620112 51Ap 2.982226 23App 3.297012 52Ap 3.307385 24App 3.556255 53Ap 3.562920 54Ap 3.609798 25App 3.671570 55Ap 3.677108 56Ap 4.026032 57Ap 4.479995 26App 4.870848 58Ap 4.882413 27App 5.000981 59Ap 5.008329 60Ap 5.647749 28App 5.835519 61Ap 5.873854 62Ap 7.072590 63Ap 18.276884 64Ap 33.514277 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75206809671515 => Energetics <= Nuclear Repulsion Energy = 22.1182601293686396 One-Electron Energy = -197.3301301365143559 Two-Electron Energy = 62.4598019104305493 Total Energy = -112.7520680967151634 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 : 7.7325956 -7.8179276 -0.0853320 Dipole Y : -59.2652413 59.1523453 -0.1128960 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1415170 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:28:28 2025 Module time: user time = 12.24 seconds = 0.20 minutes system time = 0.25 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4673.13 seconds = 77.89 minutes system time = 318.74 seconds = 5.31 minutes total time = 652 seconds = 10.87 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760916 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:28:30 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.52507776444031 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.11826012936864 SCF energy = -112.75206809671515 One-electron energy = -56.40247697697929 Two-electron energy = 24.05722651533557 Reference energy = -112.75206809671539 *** tstop() called on nod13 at Thu Nov 6 15:28:33 2025 Module time: user time = 22.35 seconds = 0.37 minutes system time = 1.91 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 4699.85 seconds = 78.33 minutes system time = 320.82 seconds = 5.35 minutes total time = 657 seconds = 10.95 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.118260129368640 SCF energy (wfn) = -112.752068096715149 Reference energy (file100) = -112.752068096715391 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3030662617386288 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.303066261738629 0.000e+00 0.000000 0.000000 0.000000 0.145658 1 -0.294526149780906 7.303e-02 0.017583 0.037382 0.037382 0.146854 2 -0.305963472135816 2.896e-02 0.016017 0.033356 0.033356 0.155798 3 -0.309421956022340 1.201e-02 0.019526 0.040714 0.040714 0.163477 4 -0.309172731624380 2.269e-03 0.019892 0.041355 0.041355 0.163692 5 -0.309279717393795 8.763e-04 0.020099 0.041778 0.041778 0.163611 6 -0.309280979277179 1.825e-04 0.020135 0.041852 0.041852 0.163508 7 -0.309281208359436 4.321e-05 0.020141 0.041864 0.041864 0.163487 8 -0.309281560971964 1.463e-05 0.020143 0.041870 0.041870 0.163482 9 -0.309281352717785 4.323e-06 0.020144 0.041872 0.041872 0.163482 10 -0.309281188896221 1.318e-06 0.020144 0.041872 0.041872 0.163482 11 -0.309281225778200 4.972e-07 0.020144 0.041872 0.041872 0.163482 12 -0.309281193156780 1.939e-07 0.020144 0.041872 0.041872 0.163482 13 -0.309281191539501 4.409e-08 0.020144 0.041872 0.041872 0.163482 Iterations converged. Largest TIA Amplitudes: 4 60 0.0309048062 2 5 0.0239235598 2 3 0.0174995923 4 58 0.0167939900 2 6 -0.0158186221 4 59 0.0127006846 2 1 -0.0126690671 2 36 -0.0114226156 4 68 0.0111403967 3 12 -0.0110327173 Largest TIjAb Amplitudes: 3 3 60 60 -0.0420774496 4 4 60 60 -0.0408224777 3 3 5 5 -0.0258466321 4 4 58 60 -0.0242456377 4 4 60 58 -0.0242456377 2 2 5 5 -0.0226821990 3 3 58 60 -0.0221976174 3 3 60 58 -0.0221976174 2 4 5 60 -0.0204965382 4 2 60 5 -0.0204965382 SCF energy (wfn) = -112.752068096715149 Reference energy (file100) = -112.752068096715391 Opposite-spin MP2 correlation energy = -0.222917669947128 Same-spin MP2 correlation energy = -0.080148591791501 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.303066261738629 * MP2 total energy = -113.055134358454026 Opposite-spin CCSD correlation energy = -0.241669607825975 Same-spin CCSD correlation energy = -0.067611583713526 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309281191539501 * CCSD total energy = -113.061349288254888 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.118260129368640 SCF energy (wfn) = -112.752068096715149 Reference energy (file100) = -112.752068096715391 CCSD energy (file100) = -0.309281191539501 Total CCSD energy (file100) = -113.061349288254888 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012889041453282 * CCSD(T) total energy = -113.074238329708180 Psi4 stopped on: Thursday, 06 November 2025 03:28PM Psi4 wall time for execution: 0:00:13.88 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, 0.0006483346442819782, 4.968320408906546, 0.0, 1.301255054822912, -3.235111056147856, 0.0, -0.0009188335377439962, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:28:40 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.300894504264 3.235111056148 0.000000000000 12.000000000000 O 0.000648334644 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301255054823 -3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000918833538 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97047 B = 0.05728 C = 0.05567 [cm^-1] Rotational constants: A = 59073.11285 B = 1717.32527 C = 1668.81096 [MHz] Nuclear repulsion = 22.145394306726171 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8023361656E-03. Reciprocal condition number of the overlap matrix is 3.9047526343E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81610985713532 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72314513119018 -9.07035e-01 4.02217e-03 DIIS/ADIIS @RHF iter 2: -112.73180266975746 -8.65754e-03 3.40021e-03 DIIS/ADIIS @RHF iter 3: -112.75217553996109 -2.03729e-02 2.37145e-04 DIIS/ADIIS @RHF iter 4: -112.75231110353602 -1.35564e-04 2.47758e-05 DIIS @RHF iter 5: -112.75231340639878 -2.30286e-06 5.14761e-06 DIIS @RHF iter 6: -112.75231354319115 -1.36792e-07 1.08526e-06 DIIS @RHF iter 7: -112.75231354821261 -5.02146e-09 1.73483e-07 DIIS @RHF iter 8: -112.75231354833564 -1.23023e-10 3.57949e-08 DIIS @RHF iter 9: -112.75231354834104 -5.40012e-12 7.13532e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679043 2Ap -11.381582 3Ap -1.516841 4Ap -0.806636 5Ap -0.632977 1App -0.632930 6Ap -0.556753 Virtual: 7Ap 0.047860 2App 0.072852 8Ap 0.076540 9Ap 0.078296 10Ap 0.100496 3App 0.107858 11Ap 0.113467 12Ap 0.162539 4App 0.166785 13Ap 0.174183 14Ap 0.203897 5App 0.218636 15Ap 0.220967 16Ap 0.234821 6App 0.253689 17Ap 0.254400 18Ap 0.282476 19Ap 0.338516 20Ap 0.404689 7App 0.419238 21Ap 0.443041 8App 0.468624 22Ap 0.499098 23Ap 0.513947 9App 0.539111 24Ap 0.552138 25Ap 0.567902 26Ap 0.595029 10App 0.605710 27Ap 0.616925 11App 0.617788 28Ap 0.690579 29Ap 0.734711 12App 0.749831 30Ap 0.819058 31Ap 0.927440 32Ap 0.964800 13App 1.003179 33Ap 1.030877 34Ap 1.065060 14App 1.065290 35Ap 1.101710 15App 1.206861 36Ap 1.215846 16App 1.259597 37Ap 1.276115 38Ap 1.312658 39Ap 1.380268 40Ap 1.440302 17App 1.442318 41Ap 1.453945 18App 1.658187 19App 1.665738 42Ap 1.676424 43Ap 1.717378 20App 1.961060 44Ap 1.976599 45Ap 2.098913 46Ap 2.144836 47Ap 2.217556 21App 2.237660 48Ap 2.261184 22App 2.357150 49Ap 2.434341 50Ap 2.620184 51Ap 2.983886 23App 3.297044 52Ap 3.307431 24App 3.556185 53Ap 3.562928 54Ap 3.609784 25App 3.671583 55Ap 3.677124 56Ap 4.028085 57Ap 4.480028 26App 4.870877 58Ap 4.882436 27App 5.001011 59Ap 5.008359 60Ap 5.647782 28App 5.835557 61Ap 5.873926 62Ap 7.072630 63Ap 18.276921 64Ap 33.514306 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75231354834104 => Energetics <= Nuclear Repulsion Energy = 22.1453943067261712 One-Electron Energy = -197.3818943121160885 Two-Electron Energy = 62.4841864570488923 Total Energy = -112.7523135483410357 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 : 7.7165456 -7.8001803 -0.0836348 Dipole Y : -59.2679569 59.1572296 -0.1107273 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1387635 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:28:41 2025 Module time: user time = 11.95 seconds = 0.20 minutes system time = 0.27 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4771.78 seconds = 79.53 minutes system time = 325.70 seconds = 5.43 minutes total time = 665 seconds = 11.08 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814986 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:28:43 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53864946864307 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14539430672617 SCF energy = -112.75231354834104 One-electron energy = -56.42584586016327 Two-electron energy = 24.06678747373952 Reference energy = -112.75231354834065 *** tstop() called on nod13 at Thu Nov 6 15:28:47 2025 Module time: user time = 22.07 seconds = 0.37 minutes system time = 2.15 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4798.33 seconds = 79.97 minutes system time = 328.06 seconds = 5.47 minutes total time = 671 seconds = 11.18 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.145394306726171 SCF energy (wfn) = -112.752313548341036 Reference energy (file100) = -112.752313548340652 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028067121636859 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302806712163686 0.000e+00 0.000000 0.000000 0.000000 0.145491 1 -0.294387785002021 7.276e-02 0.017504 0.037204 0.037204 0.146797 2 -0.305778910899796 2.880e-02 0.015960 0.033225 0.033225 0.155739 3 -0.309218721511815 1.195e-02 0.019450 0.040539 0.040539 0.163392 4 -0.308971103508682 2.256e-03 0.019812 0.041173 0.041173 0.163605 5 -0.309077252462724 8.697e-04 0.020017 0.041591 0.041591 0.163525 6 -0.309078564474065 1.813e-04 0.020053 0.041665 0.041665 0.163423 7 -0.309078786921046 4.296e-05 0.020058 0.041677 0.041677 0.163402 8 -0.309079137643761 1.454e-05 0.020061 0.041683 0.041683 0.163398 9 -0.309078932343127 4.291e-06 0.020062 0.041684 0.041684 0.163397 10 -0.309078769939711 1.310e-06 0.020062 0.041684 0.041684 0.163397 11 -0.309078806458752 4.938e-07 0.020062 0.041684 0.041684 0.163397 12 -0.309078774095445 1.922e-07 0.020062 0.041684 0.041684 0.163397 13 -0.309078772527707 4.376e-08 0.020062 0.041684 0.041684 0.163397 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308063593 2 5 0.0236248217 2 3 0.0173655129 4 58 0.0166190507 2 6 -0.0160781016 4 59 0.0125829050 2 1 -0.0125062869 2 36 -0.0114223583 4 68 0.0111074458 3 12 -0.0110148550 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422196651 4 4 60 60 -0.0408804525 3 3 5 5 -0.0255027311 4 4 58 60 -0.0241046199 4 4 60 58 -0.0241046199 2 2 5 5 -0.0222431134 3 3 58 60 -0.0221146629 3 3 60 58 -0.0221146629 2 4 5 60 -0.0203120052 4 2 60 5 -0.0203120052 SCF energy (wfn) = -112.752313548341036 Reference energy (file100) = -112.752313548340652 Opposite-spin MP2 correlation energy = -0.222737434441910 Same-spin MP2 correlation energy = -0.080069277721776 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302806712163686 * MP2 total energy = -113.055120260504339 Opposite-spin CCSD correlation energy = -0.241503152145664 Same-spin CCSD correlation energy = -0.067575620382043 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309078772527707 * CCSD total energy = -113.061392320868364 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.145394306726171 SCF energy (wfn) = -112.752313548341036 Reference energy (file100) = -112.752313548340652 CCSD energy (file100) = -0.309078772527707 Total CCSD energy (file100) = -113.061392320868364 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012848379796271 * CCSD(T) total energy = -113.074240700664632 Psi4 stopped on: Thursday, 06 November 2025 03:28PM Psi4 wall time for execution: 0:00:11.18 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, -0.0006483346442825867, 4.968320408906546, 0.0, 1.3030927218984008, -3.235111056147856, 0.0, 0.0009188335377446047, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:28:51 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303453272457 3.235111056148 0.000000000000 12.000000000000 O -0.000648334644 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.303092721898 -3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000918833538 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96706 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58971.09523 B = 1717.18712 C = 1668.59897 [MHz] Nuclear repulsion = 22.137651430186530 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8033668946E-03. Reciprocal condition number of the overlap matrix is 3.9072331022E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81527267919783 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72302889774907 -9.07756e-01 4.02475e-03 DIIS/ADIIS @RHF iter 2: -112.73167044926821 -8.64155e-03 3.40505e-03 DIIS/ADIIS @RHF iter 3: -112.75210606737026 -2.04356e-02 2.37230e-04 DIIS/ADIIS @RHF iter 4: -112.75224176715668 -1.35700e-04 2.48248e-05 DIIS @RHF iter 5: -112.75224408024590 -2.31309e-06 5.16056e-06 DIIS @RHF iter 6: -112.75224421794567 -1.37700e-07 1.09264e-06 DIIS @RHF iter 7: -112.75224422302350 -5.07782e-09 1.76036e-07 DIIS @RHF iter 8: -112.75224422314962 -1.26121e-10 3.66989e-08 DIIS @RHF iter 9: -112.75224422315480 -5.18696e-12 7.22373e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679054 2Ap -11.381750 3Ap -1.516564 4Ap -0.806602 5Ap -0.632808 1App -0.632761 6Ap -0.556796 Virtual: 7Ap 0.047849 2App 0.072823 8Ap 0.076533 9Ap 0.078299 10Ap 0.100444 3App 0.107824 11Ap 0.113452 12Ap 0.162508 4App 0.166689 13Ap 0.174095 14Ap 0.203879 5App 0.218616 15Ap 0.220966 16Ap 0.234780 6App 0.253674 17Ap 0.254368 18Ap 0.282476 19Ap 0.338517 20Ap 0.404685 7App 0.419219 21Ap 0.442996 8App 0.468601 22Ap 0.499090 23Ap 0.514020 9App 0.539154 24Ap 0.552058 25Ap 0.567796 26Ap 0.595006 10App 0.605693 27Ap 0.616942 11App 0.617634 28Ap 0.690451 29Ap 0.734649 12App 0.749879 30Ap 0.818954 31Ap 0.926994 32Ap 0.964783 13App 1.003171 33Ap 1.030806 34Ap 1.064938 14App 1.065235 35Ap 1.101634 15App 1.206774 36Ap 1.215755 16App 1.259564 37Ap 1.276103 38Ap 1.312559 39Ap 1.380261 40Ap 1.440358 17App 1.442309 41Ap 1.453893 18App 1.658063 19App 1.665499 42Ap 1.676397 43Ap 1.717021 20App 1.960906 44Ap 1.976451 45Ap 2.098840 46Ap 2.144148 47Ap 2.217016 21App 2.237638 48Ap 2.261147 22App 2.357128 49Ap 2.434246 50Ap 2.620144 51Ap 2.983394 23App 3.297032 52Ap 3.307382 24App 3.556196 53Ap 3.562885 54Ap 3.609777 25App 3.671577 55Ap 3.677107 56Ap 4.027477 57Ap 4.480014 26App 4.870858 58Ap 4.882416 27App 5.000998 59Ap 5.008344 60Ap 5.647763 28App 5.835533 61Ap 5.873830 62Ap 7.072604 63Ap 18.276899 64Ap 33.514293 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75224422315480 => Energetics <= Nuclear Repulsion Energy = 22.1376514301865299 One-Electron Energy = -197.3671227763542220 Two-Electron Energy = 62.4772271230128808 Total Energy = -112.7522442231548041 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 : 7.7417481 -7.8259063 -0.0841582 Dipole Y : -59.2685449 59.1572296 -0.1113153 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1395482 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:28:53 2025 Module time: user time = 12.16 seconds = 0.20 minutes system time = 0.29 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4847.23 seconds = 80.79 minutes system time = 331.14 seconds = 5.52 minutes total time = 677 seconds = 11.28 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814762 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:28:55 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53477670970258 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13765143018653 SCF energy = -112.75224422315480 One-electron energy = -56.41917706483325 Two-electron energy = 24.06405812119398 Reference energy = -112.75224422315532 *** tstop() called on nod13 at Thu Nov 6 15:28:58 2025 Module time: user time = 22.63 seconds = 0.38 minutes system time = 1.92 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 4874.33 seconds = 81.24 minutes system time = 333.17 seconds = 5.55 minutes total time = 682 seconds = 11.37 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.137651430186530 SCF energy (wfn) = -112.752244223154804 Reference energy (file100) = -112.752244223155316 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028805403894366 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302880540389437 0.000e+00 0.000000 0.000000 0.000000 0.145539 1 -0.294427117152813 7.284e-02 0.017526 0.037255 0.037255 0.146813 2 -0.305831383687082 2.885e-02 0.015976 0.033262 0.033262 0.155756 3 -0.309276512579488 1.197e-02 0.019472 0.040589 0.040589 0.163416 4 -0.309028438561932 2.260e-03 0.019835 0.041225 0.041225 0.163629 5 -0.309134825309681 8.716e-04 0.020041 0.041644 0.041644 0.163550 6 -0.309136123075178 1.816e-04 0.020076 0.041718 0.041718 0.163447 7 -0.309136347531013 4.303e-05 0.020082 0.041730 0.041730 0.163426 8 -0.309136698752933 1.457e-05 0.020084 0.041736 0.041736 0.163422 9 -0.309136492561252 4.300e-06 0.020085 0.041738 0.041738 0.163421 10 -0.309136329792497 1.312e-06 0.020085 0.041738 0.041738 0.163421 11 -0.309136366410491 4.947e-07 0.020085 0.041738 0.041738 0.163421 12 -0.309136333983452 1.927e-07 0.020085 0.041738 0.041738 0.163421 13 -0.309136332403731 4.385e-08 0.020085 0.041738 0.041738 0.163421 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308339651 2 5 0.0237151978 2 3 0.0174014233 4 58 0.0166680019 2 6 -0.0159971759 4 59 0.0126181166 2 1 -0.0125521373 2 36 -0.0114220024 4 68 0.0111171249 3 12 -0.0110196652 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421777573 4 4 60 60 -0.0408630562 3 3 5 5 -0.0256097528 4 4 58 60 -0.0241437555 4 4 60 58 -0.0241437555 2 2 5 5 -0.0223818580 3 3 58 60 -0.0221367786 3 3 60 58 -0.0221367786 2 4 5 60 -0.0203707957 4 2 60 5 -0.0203707957 SCF energy (wfn) = -112.752244223154804 Reference energy (file100) = -112.752244223155316 Opposite-spin MP2 correlation energy = -0.222788676201008 Same-spin MP2 correlation energy = -0.080091864188429 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302880540389437 * MP2 total energy = -113.055124763544754 Opposite-spin CCSD correlation energy = -0.241550476885548 Same-spin CCSD correlation energy = -0.067585855518183 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309136332403731 * CCSD total energy = -113.061380555559040 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.137651430186530 SCF energy (wfn) = -112.752244223154804 Reference energy (file100) = -112.752244223155316 CCSD energy (file100) = -0.309136332403731 Total CCSD energy (file100) = -113.061380555559040 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012859926041291 * CCSD(T) total energy = -113.074240481600341 Psi4 stopped on: Thursday, 06 November 2025 03:29PM Psi4 wall time for execution: 0:00:11.60 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, 0.0009973382531635682, 4.967971405297664, 0.0, 1.3016040584317936, -3.2354600597567376, 0.0, -0.0005698299288624063, -4.968669412515428, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:29:03 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236390440244 0.000000000000 12.000000000000 O 0.000997338253 4.967971405298 0.000000000000 15.994914619570 Gh(C) 1.301604058432 -3.235460059757 0.000000000000 12.000000000000 Gh(O) -0.000569829929 -4.968669412515 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96827 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59007.30509 B = 1717.09121 C = 1668.53738 [MHz] Nuclear repulsion = 22.148695946347424 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282371 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8027560655E-03. Reciprocal condition number of the overlap matrix is 3.9058961988E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81646675055664 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72319405584524 -9.06727e-01 4.02107e-03 DIIS/ADIIS @RHF iter 2: -112.73185839076535 -8.66433e-03 3.39816e-03 DIIS/ADIIS @RHF iter 3: -112.75220459933557 -2.03462e-02 2.37107e-04 DIIS/ADIIS @RHF iter 4: -112.75234010386787 -1.35505e-04 2.47548e-05 DIIS @RHF iter 5: -112.75234240234238 -2.29847e-06 5.14203e-06 DIIS @RHF iter 6: -112.75234253874601 -1.36404e-07 1.08212e-06 DIIS @RHF iter 7: -112.75234254374344 -4.99743e-09 1.72409e-07 DIIS @RHF iter 8: -112.75234254386513 -1.21688e-10 3.54091e-08 DIIS @RHF iter 9: -112.75234254387038 -5.25802e-12 7.09315e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679038 2Ap -11.381511 3Ap -1.516959 4Ap -0.806651 5Ap -0.633049 1App -0.633002 6Ap -0.556734 Virtual: 7Ap 0.047858 2App 0.072865 8Ap 0.076561 9Ap 0.078295 10Ap 0.100493 3App 0.107851 11Ap 0.113458 12Ap 0.162579 4App 0.166831 13Ap 0.174140 14Ap 0.203903 5App 0.218631 15Ap 0.220978 16Ap 0.234796 6App 0.253675 17Ap 0.254383 18Ap 0.282465 19Ap 0.338508 20Ap 0.404710 7App 0.419246 21Ap 0.443009 8App 0.468609 22Ap 0.499123 23Ap 0.514070 9App 0.539170 24Ap 0.552107 25Ap 0.567815 26Ap 0.595012 10App 0.605718 27Ap 0.616945 11App 0.617700 28Ap 0.690466 29Ap 0.734651 12App 0.749807 30Ap 0.818929 31Ap 0.927614 32Ap 0.964792 13App 1.003180 33Ap 1.030869 34Ap 1.065031 14App 1.065272 35Ap 1.101714 15App 1.206886 36Ap 1.215874 16App 1.259572 37Ap 1.276108 38Ap 1.312570 39Ap 1.380272 40Ap 1.440277 17App 1.442319 41Ap 1.453897 18App 1.658254 19App 1.665784 42Ap 1.676519 43Ap 1.717279 20App 1.961122 44Ap 1.976687 45Ap 2.098978 46Ap 2.144979 47Ap 2.217722 21App 2.237639 48Ap 2.261166 22App 2.357139 49Ap 2.434253 50Ap 2.620170 51Ap 2.984068 23App 3.297043 52Ap 3.307399 24App 3.556165 53Ap 3.562876 54Ap 3.609780 25App 3.671581 55Ap 3.677107 56Ap 4.028307 57Ap 4.480026 26App 4.870866 58Ap 4.882416 27App 5.001009 59Ap 5.008355 60Ap 5.647769 28App 5.835549 61Ap 5.873859 62Ap 7.072620 63Ap 18.276908 64Ap 33.514303 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75234254387038 => Energetics <= Nuclear Repulsion Energy = 22.1486959463474236 One-Electron Energy = -197.3881891462962699 Two-Electron Energy = 62.4871506560784553 Total Energy = -112.7523425438703839 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 : 7.7215142 -7.8050646 -0.0835504 Dipole Y : -59.2724857 59.1621139 -0.1103718 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1384291 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:29:04 2025 Module time: user time = 11.79 seconds = 0.20 minutes system time = 0.31 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4928.58 seconds = 82.14 minutes system time = 336.72 seconds = 5.61 minutes total time = 688 seconds = 11.47 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814731 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:29:06 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54030085255542 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14869594634742 SCF energy = -112.75234254387038 One-electron energy = -56.42868582425285 Two-electron energy = 24.06794818658982 Reference energy = -112.75234254387102 *** tstop() called on nod13 at Thu Nov 6 15:29:10 2025 Module time: user time = 22.23 seconds = 0.37 minutes system time = 2.13 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4955.15 seconds = 82.59 minutes system time = 338.98 seconds = 5.65 minutes total time = 694 seconds = 11.57 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.148695946347424 SCF energy (wfn) = -112.752342543870384 Reference energy (file100) = -112.752342543871023 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027749842872819 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302774984287282 0.000e+00 0.000000 0.000000 0.000000 0.145471 1 -0.294370744516662 7.273e-02 0.017494 0.037182 0.037182 0.146790 2 -0.305756274598099 2.879e-02 0.015953 0.033209 0.033209 0.155732 3 -0.309193816534357 1.195e-02 0.019441 0.040518 0.040518 0.163381 4 -0.308946395998655 2.254e-03 0.019803 0.041151 0.041151 0.163594 5 -0.309052443425108 8.689e-04 0.020007 0.041568 0.041568 0.163515 6 -0.309053761280503 1.811e-04 0.020043 0.041642 0.041642 0.163413 7 -0.309053983082147 4.292e-05 0.020048 0.041654 0.041654 0.163392 8 -0.309054333517254 1.453e-05 0.020051 0.041660 0.041660 0.163387 9 -0.309054128491877 4.287e-06 0.020052 0.041661 0.041661 0.163387 10 -0.309053966314000 1.308e-06 0.020052 0.041662 0.041662 0.163387 11 -0.309054002782168 4.933e-07 0.020052 0.041662 0.041662 0.163387 12 -0.309053970465576 1.919e-07 0.020052 0.041662 0.041662 0.163387 13 -0.309053968906963 4.371e-08 0.020052 0.041662 0.041662 0.163387 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307933749 2 5 0.0235917333 2 3 0.0173466841 4 58 0.0165969308 2 6 -0.0161031350 4 59 0.0125712397 2 1 -0.0124858631 2 36 -0.0114213671 4 68 0.0111037328 3 12 -0.0110121183 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422339016 4 4 60 60 -0.0408851090 3 3 5 5 -0.0254652023 4 4 58 60 -0.0240859278 4 4 60 58 -0.0240859278 2 2 5 5 -0.0222016313 3 3 58 60 -0.0221022014 3 3 60 58 -0.0221022014 2 4 5 60 -0.0202941555 4 2 60 5 -0.0202941555 SCF energy (wfn) = -112.752342543870384 Reference energy (file100) = -112.752342543871023 Opposite-spin MP2 correlation energy = -0.222715360517140 Same-spin MP2 correlation energy = -0.080059623770142 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302774984287282 * MP2 total energy = -113.055117528158306 Opposite-spin CCSD correlation energy = -0.241482742950644 Same-spin CCSD correlation energy = -0.067571225956319 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309053968906963 * CCSD total energy = -113.061396512777989 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.148695946347424 SCF energy (wfn) = -112.752342543870384 Reference energy (file100) = -112.752342543871023 CCSD energy (file100) = -0.309053968906963 Total CCSD energy (file100) = -113.061396512777989 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012843400756610 * CCSD(T) total energy = -113.074239913534598 Psi4 stopped on: Thursday, 06 November 2025 03:29PM Psi4 wall time for execution: 0:00:11.46 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -0.0009973382531641766, 4.968669412515428, 0.0, 1.3027437182895192, -3.234762052538974, 0.0, 0.0005698299288630147, -4.967971405297664, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:29:14 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.233831672051 0.000000000000 12.000000000000 O -0.000997338253 4.968669412515 0.000000000000 15.994914619570 Gh(C) 1.302743718290 -3.234762052539 0.000000000000 12.000000000000 Gh(O) 0.000569829929 -4.967971405298 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96926 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59036.81294 B = 1717.42122 C = 1668.87257 [MHz] Nuclear repulsion = 22.134339438582014 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282383 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8029475799E-03. Reciprocal condition number of the overlap matrix is 3.9060906548E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81491449111682 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72297928039002 -9.08065e-01 4.02586e-03 DIIS/ADIIS @RHF iter 2: -112.73161395273709 -8.63467e-03 3.40713e-03 DIIS/ADIIS @RHF iter 3: -112.75207647745566 -2.04625e-02 2.37268e-04 DIIS/ADIIS @RHF iter 4: -112.75221223686215 -1.35759e-04 2.48461e-05 DIIS @RHF iter 5: -112.75221455441532 -2.31755e-06 5.16618e-06 DIIS @RHF iter 6: -112.75221469251008 -1.38095e-07 1.09583e-06 DIIS @RHF iter 7: -112.75221469761243 -5.10235e-09 1.77141e-07 DIIS @RHF iter 8: -112.75221469773953 -1.27102e-10 3.70879e-08 DIIS @RHF iter 9: -112.75221469774519 -5.65592e-12 7.26224e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679059 2Ap -11.381821 3Ap -1.516445 4Ap -0.806588 5Ap -0.632735 1App -0.632688 6Ap -0.556815 Virtual: 7Ap 0.047851 2App 0.072810 8Ap 0.076512 9Ap 0.078300 10Ap 0.100447 3App 0.107831 11Ap 0.113461 12Ap 0.162467 4App 0.166643 13Ap 0.174138 14Ap 0.203873 5App 0.218621 15Ap 0.220955 16Ap 0.234805 6App 0.253687 17Ap 0.254385 18Ap 0.282487 19Ap 0.338525 20Ap 0.404665 7App 0.419211 21Ap 0.443028 8App 0.468615 22Ap 0.499066 23Ap 0.513898 9App 0.539095 24Ap 0.552089 25Ap 0.567883 26Ap 0.595022 10App 0.605685 27Ap 0.616922 11App 0.617722 28Ap 0.690564 29Ap 0.734710 12App 0.749902 30Ap 0.819083 31Ap 0.926819 32Ap 0.964791 13App 1.003170 33Ap 1.030813 34Ap 1.064967 14App 1.065253 35Ap 1.101629 15App 1.206749 36Ap 1.215727 16App 1.259589 37Ap 1.276110 38Ap 1.312647 39Ap 1.380257 40Ap 1.440383 17App 1.442308 41Ap 1.453940 18App 1.657994 19App 1.665455 42Ap 1.676303 43Ap 1.717120 20App 1.960843 44Ap 1.976363 45Ap 2.098772 46Ap 2.144005 47Ap 2.216851 21App 2.237658 48Ap 2.261166 22App 2.357139 49Ap 2.434334 50Ap 2.620158 51Ap 2.983212 23App 3.297033 52Ap 3.307414 24App 3.556215 53Ap 3.562937 54Ap 3.609781 25App 3.671579 55Ap 3.677123 56Ap 4.027255 57Ap 4.480016 26App 4.870869 58Ap 4.882437 27App 5.001000 59Ap 5.008348 60Ap 5.647777 28App 5.835541 61Ap 5.873898 62Ap 7.072614 63Ap 18.276911 64Ap 33.514296 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75221469774519 => Energetics <= Nuclear Repulsion Energy = 22.1343394385820140 One-Electron Energy = -197.3608074803171917 Two-Electron Energy = 62.4742533439900001 Total Energy = -112.7522146977451882 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 : 7.7367797 -7.8210220 -0.0842424 Dipole Y : -59.2640181 59.1523453 -0.1116728 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1398842 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:29:16 2025 Module time: user time = 11.86 seconds = 0.20 minutes system time = 0.29 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5007.56 seconds = 83.46 minutes system time = 342.48 seconds = 5.71 minutes total time = 700 seconds = 11.67 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814987 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:29:18 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53312014996865 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13433943858201 SCF energy = -112.75221469774519 One-electron energy = -56.41632751738606 Two-electron energy = 24.06289353102748 Reference energy = -112.75221469774522 *** tstop() called on nod13 at Thu Nov 6 15:29:21 2025 Module time: user time = 24.41 seconds = 0.41 minutes system time = 2.08 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 5036.14 seconds = 83.94 minutes system time = 344.71 seconds = 5.75 minutes total time = 705 seconds = 11.75 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.134339438582014 SCF energy (wfn) = -112.752214697745188 Reference energy (file100) = -112.752214697745217 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029124082780747 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302912408278075 0.000e+00 0.000000 0.000000 0.000000 0.145559 1 -0.294444210464954 7.287e-02 0.017536 0.037276 0.037276 0.146820 2 -0.305854109932906 2.887e-02 0.015983 0.033278 0.033278 0.155763 3 -0.309301518718025 1.197e-02 0.019481 0.040611 0.040611 0.163426 4 -0.309053246278076 2.261e-03 0.019845 0.041247 0.041247 0.163640 5 -0.309159735279716 8.724e-04 0.020051 0.041667 0.041667 0.163560 6 -0.309161027097587 1.818e-04 0.020086 0.041741 0.041741 0.163458 7 -0.309161252201496 4.306e-05 0.020092 0.041753 0.041753 0.163437 8 -0.309161603711981 1.458e-05 0.020094 0.041759 0.041759 0.163432 9 -0.309161397241415 4.304e-06 0.020095 0.041761 0.041761 0.163432 10 -0.309161234245244 1.313e-06 0.020095 0.041761 0.041761 0.163431 11 -0.309161270914313 4.953e-07 0.020095 0.041761 0.041761 0.163431 12 -0.309161238440396 1.929e-07 0.020095 0.041761 0.041761 0.163431 13 -0.309161236851451 4.390e-08 0.020095 0.041761 0.041761 0.163431 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308469402 2 5 0.0237475481 2 3 0.0174203471 4 58 0.0166902933 2 6 -0.0159727945 4 59 0.0126298866 2 1 -0.0125726756 2 36 -0.0114230221 4 68 0.0111208565 3 12 -0.0110224165 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421632666 4 4 60 60 -0.0408581465 3 3 5 5 -0.0256456338 4 4 58 60 -0.0241624706 4 4 60 58 -0.0241624706 2 2 5 5 -0.0224217653 3 3 58 60 -0.0221492319 3 3 60 58 -0.0221492319 2 4 5 60 -0.0203877670 4 2 60 5 -0.0203877670 SCF energy (wfn) = -112.752214697745188 Reference energy (file100) = -112.752214697745217 Opposite-spin MP2 correlation energy = -0.222810845711263 Same-spin MP2 correlation energy = -0.080101562566812 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302912408278075 * MP2 total energy = -113.055127106023292 Opposite-spin CCSD correlation energy = -0.241570968797141 Same-spin CCSD correlation energy = -0.067590268054310 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309161236851451 * CCSD total energy = -113.061375934596668 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.134339438582014 SCF energy (wfn) = -112.752214697745188 Reference energy (file100) = -112.752214697745217 CCSD energy (file100) = -0.309161236851451 Total CCSD energy (file100) = -113.061375934596668 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012864931951555 * CCSD(T) total energy = -113.074240866548223 Psi4 stopped on: Thursday, 06 November 2025 03:29PM Psi4 wall time for execution: 0:00:11.66 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, -0.0003490036088818941, 4.96931774715971, 0.0, 1.3018248847517748, -3.2356808860767186, 0.0, -0.0003490036088812857, -4.968890238835409, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:29:26 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.300894504264 3.235111056148 0.000000000000 12.000000000000 O -0.000349003609 4.969317747160 0.000000000000 15.994914619570 Gh(C) 1.301824884752 -3.235680886077 0.000000000000 12.000000000000 Gh(O) -0.000349003609 -4.968890238835 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97113 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59092.98895 B = 1716.80021 C = 1668.33099 [MHz] Nuclear repulsion = 22.143360540469708 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282363 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8025388547E-03. Reciprocal condition number of the overlap matrix is 3.9055297686E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81588998943757 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72311477268680 -9.07225e-01 4.02285e-03 DIIS/ADIIS @RHF iter 2: -112.73176811497598 -8.65334e-03 3.40148e-03 DIIS/ADIIS @RHF iter 3: -112.75215743559914 -2.03893e-02 2.37168e-04 DIIS/ADIIS @RHF iter 4: -112.75229303516858 -1.35600e-04 2.47887e-05 DIIS @RHF iter 5: -112.75229534071889 -2.30555e-06 5.15102e-06 DIIS @RHF iter 6: -112.75229547774967 -1.37031e-07 1.08719e-06 DIIS @RHF iter 7: -112.75229548278553 -5.03586e-09 1.74148e-07 DIIS @RHF iter 8: -112.75229548290982 -1.24288e-10 3.60311e-08 DIIS @RHF iter 9: -112.75229548291477 -4.95959e-12 7.15846e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679046 2Ap -11.381626 3Ap -1.516768 4Ap -0.806627 5Ap -0.632932 1App -0.632885 6Ap -0.556764 Virtual: 7Ap 0.047859 2App 0.072843 8Ap 0.076532 9Ap 0.078295 10Ap 0.100489 3App 0.107855 11Ap 0.113464 12Ap 0.162526 4App 0.166758 13Ap 0.174186 14Ap 0.203886 5App 0.218637 15Ap 0.220952 16Ap 0.234830 6App 0.253694 17Ap 0.254407 18Ap 0.282470 19Ap 0.338524 20Ap 0.404676 7App 0.419250 21Ap 0.443030 8App 0.468616 22Ap 0.499070 23Ap 0.513900 9App 0.539065 24Ap 0.552120 25Ap 0.567919 26Ap 0.595027 10App 0.605693 27Ap 0.616897 11App 0.617799 28Ap 0.690590 29Ap 0.734725 12App 0.749839 30Ap 0.818995 31Ap 0.927329 32Ap 0.964767 13App 1.003173 33Ap 1.030850 34Ap 1.065027 14App 1.065279 35Ap 1.101677 15App 1.206844 36Ap 1.215820 16App 1.259585 37Ap 1.276113 38Ap 1.312613 39Ap 1.380269 40Ap 1.440310 17App 1.442318 41Ap 1.453936 18App 1.658138 19App 1.665691 42Ap 1.676351 43Ap 1.717360 20App 1.961018 44Ap 1.976528 45Ap 2.098834 46Ap 2.144680 47Ap 2.217431 21App 2.237656 48Ap 2.261182 22App 2.357147 49Ap 2.434299 50Ap 2.620171 51Ap 2.983756 23App 3.297044 52Ap 3.307418 24App 3.556185 53Ap 3.562938 54Ap 3.609725 25App 3.671584 55Ap 3.677128 56Ap 4.027931 57Ap 4.480028 26App 4.870874 58Ap 4.882428 27App 5.001010 59Ap 5.008357 60Ap 5.647784 28App 5.835554 61Ap 5.873898 62Ap 7.072625 63Ap 18.276917 64Ap 33.514304 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75229548291477 => Energetics <= Nuclear Repulsion Energy = 22.1433605404697076 One-Electron Energy = -197.3780153707339196 Two-Electron Energy = 62.4823593473494441 Total Energy = -112.7522954829147750 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 : 7.7244726 -7.8081591 -0.0836865 Dipole Y : -59.2761545 59.1652083 -0.1109462 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1389693 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:29:28 2025 Module time: user time = 12.14 seconds = 0.20 minutes system time = 0.39 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5089.51 seconds = 84.83 minutes system time = 347.92 seconds = 5.80 minutes total time = 712 seconds = 11.87 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760286 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:29:29 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53763224079687 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14336054046971 SCF energy = -112.75229548291477 One-electron energy = -56.42409511516283 Two-electron energy = 24.06607133257510 Reference energy = -112.75229548291489 *** tstop() called on nod13 at Thu Nov 6 15:29:33 2025 Module time: user time = 23.61 seconds = 0.39 minutes system time = 2.06 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5117.41 seconds = 85.29 minutes system time = 350.13 seconds = 5.84 minutes total time = 717 seconds = 11.95 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.143360540469708 SCF energy (wfn) = -112.752295482914775 Reference energy (file100) = -112.752295482914889 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028260982360849 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302826098236085 0.000e+00 0.000000 0.000000 0.000000 0.145504 1 -0.294398122699819 7.278e-02 0.017510 0.037217 0.037217 0.146801 2 -0.305792695971085 2.882e-02 0.015964 0.033234 0.033234 0.155743 3 -0.309233902213211 1.196e-02 0.019456 0.040553 0.040553 0.163398 4 -0.308986163840386 2.257e-03 0.019818 0.041187 0.041187 0.163611 5 -0.309092375375502 8.702e-04 0.020023 0.041605 0.041605 0.163532 6 -0.309093683602438 1.814e-04 0.020059 0.041679 0.041679 0.163430 7 -0.309093906571615 4.298e-05 0.020064 0.041691 0.041691 0.163409 8 -0.309094257433230 1.455e-05 0.020067 0.041697 0.041697 0.163404 9 -0.309094051915352 4.294e-06 0.020068 0.041698 0.041698 0.163403 10 -0.309093889405227 1.310e-06 0.020068 0.041698 0.041698 0.163403 11 -0.309093925951561 4.941e-07 0.020068 0.041698 0.041698 0.163403 12 -0.309093893568361 1.923e-07 0.020068 0.041698 0.041698 0.163403 13 -0.309093891996524 4.379e-08 0.020068 0.041698 0.041698 0.163403 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308143435 2 5 0.0236516839 2 3 0.0173727757 4 58 0.0166319610 2 6 -0.0160574739 4 59 0.0125910726 2 1 -0.0125207782 2 36 -0.0114218924 4 68 0.0111101249 3 12 -0.0110165658 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422108611 4 4 60 60 -0.0408777798 3 3 5 5 -0.0255383644 4 4 58 60 -0.0241151861 4 4 60 58 -0.0241151861 2 2 5 5 -0.0222826563 3 3 58 60 -0.0221213176 3 3 60 58 -0.0221213176 2 4 5 60 -0.0203294701 4 2 60 5 -0.0203294701 SCF energy (wfn) = -112.752295482914775 Reference energy (file100) = -112.752295482914889 Opposite-spin MP2 correlation energy = -0.222750891020318 Same-spin MP2 correlation energy = -0.080075207215767 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302826098236085 * MP2 total energy = -113.055121581150971 Opposite-spin CCSD correlation energy = -0.241515583484715 Same-spin CCSD correlation energy = -0.067578308511809 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309093891996524 * CCSD total energy = -113.061389374911414 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.143360540469708 SCF energy (wfn) = -112.752295482914775 Reference energy (file100) = -112.752295482914889 CCSD energy (file100) = -0.309093891996524 Total CCSD energy (file100) = -113.061389374911414 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012851417867731 * CCSD(T) total energy = -113.074240792779150 Psi4 stopped on: Thursday, 06 November 2025 03:29PM Psi4 wall time for execution: 0:00:13.27 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, 0.0003490036088812857, 4.967323070653382, 0.0, 1.302522891969538, -3.2345412262189934, 0.0, 0.0003490036088818941, -4.967750578977683, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:29:39 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303453272457 3.235111056148 0.000000000000 12.000000000000 O 0.000349003609 4.967323070653 0.000000000000 15.994914619570 Gh(C) 1.302522891970 -3.234541226219 0.000000000000 12.000000000000 Gh(O) 0.000349003609 -4.967750578978 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96640 B = 0.05730 C = 0.05567 [cm^-1] Rotational constants: A = 58951.25372 B = 1717.71246 C = 1669.07910 [MHz] Nuclear repulsion = 22.139668324688394 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282391 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8031657740E-03. Reciprocal condition number of the overlap matrix is 3.9064592367E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81549077826259 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72305917381524 -9.07568e-01 4.02408e-03 DIIS/ADIIS @RHF iter 2: -112.73170490620983 -8.64573e-03 3.40379e-03 DIIS/ADIIS @RHF iter 3: -112.75212415958650 -2.04193e-02 2.37208e-04 DIIS/ADIIS @RHF iter 4: -112.75225982355103 -1.35664e-04 2.48119e-05 DIIS @RHF iter 5: -112.75226213395561 -2.31040e-06 5.15716e-06 DIIS @RHF iter 6: -112.75226227141772 -1.37462e-07 1.09071e-06 DIIS @RHF iter 7: -112.75226227648088 -5.06316e-09 1.75368e-07 DIIS @RHF iter 8: -112.75226227660600 -1.25127e-10 3.64640e-08 DIIS @RHF iter 9: -112.75226227661140 -5.40012e-12 7.20194e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679051 2Ap -11.381706 3Ap -1.516636 4Ap -0.806611 5Ap -0.632852 1App -0.632805 6Ap -0.556785 Virtual: 7Ap 0.047851 2App 0.072832 8Ap 0.076541 9Ap 0.078300 10Ap 0.100451 3App 0.107828 11Ap 0.113455 12Ap 0.162521 4App 0.166716 13Ap 0.174091 14Ap 0.203889 5App 0.218615 15Ap 0.220981 16Ap 0.234771 6App 0.253669 17Ap 0.254361 18Ap 0.282482 19Ap 0.338509 20Ap 0.404698 7App 0.419207 21Ap 0.443006 8App 0.468608 22Ap 0.499118 23Ap 0.514068 9App 0.539200 24Ap 0.552076 25Ap 0.567779 26Ap 0.595008 10App 0.605711 27Ap 0.616970 11App 0.617623 28Ap 0.690439 29Ap 0.734636 12App 0.749870 30Ap 0.819017 31Ap 0.927104 32Ap 0.964816 13App 1.003177 33Ap 1.030832 34Ap 1.064970 14App 1.065246 35Ap 1.101666 15App 1.206790 36Ap 1.215782 16App 1.259576 37Ap 1.276105 38Ap 1.312604 39Ap 1.380259 40Ap 1.440351 17App 1.442309 41Ap 1.453902 18App 1.658112 19App 1.665546 42Ap 1.676470 43Ap 1.717039 20App 1.960947 44Ap 1.976522 45Ap 2.098919 46Ap 2.144304 47Ap 2.217140 21App 2.237642 48Ap 2.261149 22App 2.357131 49Ap 2.434288 50Ap 2.620157 51Ap 2.983523 23App 3.297032 52Ap 3.307396 24App 3.556195 53Ap 3.562874 54Ap 3.609836 25App 3.671576 55Ap 3.677102 56Ap 4.027631 57Ap 4.480014 26App 4.870862 58Ap 4.882424 27App 5.000998 59Ap 5.008346 60Ap 5.647762 28App 5.835536 61Ap 5.873858 62Ap 7.072609 63Ap 18.276902 64Ap 33.514294 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75226227661140 => Energetics <= Nuclear Repulsion Energy = 22.1396683246883939 One-Electron Energy = -197.3709697636703879 Two-Electron Energy = 62.4790391623705972 Total Energy = -112.7522622766114040 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 : 7.7338201 -7.8179276 -0.0841075 Dipole Y : -59.2603485 59.1492509 -0.1110976 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1393440 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:29:41 2025 Module time: user time = 12.57 seconds = 0.21 minutes system time = 0.27 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5183.56 seconds = 86.39 minutes system time = 354.93 seconds = 5.92 minutes total time = 725 seconds = 12.08 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3761167 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:29:43 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53578549818080 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13966832468839 SCF energy = -112.75226227661140 One-electron energy = -56.42091349603286 Two-electron energy = 24.06476839291372 Reference energy = -112.75226227661155 *** tstop() called on nod13 at Thu Nov 6 15:29:46 2025 Module time: user time = 22.54 seconds = 0.38 minutes system time = 1.98 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 5210.19 seconds = 86.84 minutes system time = 357.05 seconds = 5.95 minutes total time = 730 seconds = 12.17 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.139668324688394 SCF energy (wfn) = -112.752262276611404 Reference energy (file100) = -112.752262276611546 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028613027761320 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302861302776132 0.000e+00 0.000000 0.000000 0.000000 0.145527 1 -0.294416865727941 7.282e-02 0.017520 0.037241 0.037241 0.146809 2 -0.305817707334326 2.884e-02 0.015972 0.033252 0.033252 0.155751 3 -0.309261450898719 1.196e-02 0.019466 0.040576 0.040576 0.163410 4 -0.309013496355311 2.259e-03 0.019829 0.041212 0.041212 0.163623 5 -0.309119820911716 8.711e-04 0.020035 0.041630 0.041630 0.163543 6 -0.309121122458119 1.815e-04 0.020070 0.041704 0.041704 0.163441 7 -0.309121346395183 4.301e-05 0.020076 0.041716 0.041716 0.163420 8 -0.309121697479593 1.456e-05 0.020078 0.041722 0.041722 0.163416 9 -0.309121491504215 4.297e-06 0.020079 0.041724 0.041724 0.163415 10 -0.309121328841633 1.311e-06 0.020079 0.041724 0.041724 0.163415 11 -0.309121365432556 4.945e-07 0.020079 0.041724 0.041724 0.163415 12 -0.309121333025251 1.925e-07 0.020079 0.041724 0.041724 0.163415 13 -0.309121331449614 4.382e-08 0.020079 0.041724 0.041724 0.163415 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308260536 2 5 0.0236885580 2 3 0.0173942341 4 58 0.0166551652 2 6 -0.0160178067 4 59 0.0126100097 2 1 -0.0125377211 2 36 -0.0114225046 4 68 0.0111144649 3 12 -0.0110179620 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421865253 4 4 60 60 -0.0408657528 3 3 5 5 -0.0255744350 4 4 58 60 -0.0241332787 4 4 60 58 -0.0241332787 2 2 5 5 -0.0223426338 3 3 58 60 -0.0221301817 3 3 60 58 -0.0221301817 2 4 5 60 -0.0203535290 4 2 60 5 -0.0203535290 SCF energy (wfn) = -112.752262276611404 Reference energy (file100) = -112.752262276611546 Opposite-spin MP2 correlation energy = -0.222775323272374 Same-spin MP2 correlation energy = -0.080085979503758 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302861302776132 * MP2 total energy = -113.055123579387683 Opposite-spin CCSD correlation energy = -0.241538143065090 Same-spin CCSD correlation energy = -0.067583188384524 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309121331449614 * CCSD total energy = -113.061383608061163 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.139668324688394 SCF energy (wfn) = -112.752262276611404 Reference energy (file100) = -112.752262276611546 CCSD energy (file100) = -0.309121331449614 Total CCSD energy (file100) = -113.061383608061163 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012856909670517 * CCSD(T) total energy = -113.074240517731681 Psi4 stopped on: Thursday, 06 November 2025 03:29PM Psi4 wall time for execution: 0:00:11.06 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, -3.0422188429368274e-16, 4.968968743550828, 0.0, 1.3021738883606564, -3.2360298896856, 0.0, 3.0422188429368274e-16, -4.969239242444291, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:29:50 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236390440244 0.000000000000 12.000000000000 O -0.000000000000 4.968968743551 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.236029889686 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.969239242444 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96893 B = 0.05726 C = 0.05564 [cm^-1] Rotational constants: A = 59027.17456 B = 1716.56626 C = 1668.05756 [MHz] Nuclear repulsion = 22.146676583851299 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282353 shell quartets total. Whereas there are 222111 unique shell quartets. 27.12 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8029576197E-03. Reciprocal condition number of the overlap matrix is 3.9066708258E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81624847215018 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72316401090457 -9.06916e-01 4.02174e-03 DIIS/ADIIS @RHF iter 2: -112.73182419042959 -8.66018e-03 3.39941e-03 DIIS/ADIIS @RHF iter 3: -112.75218670349663 -2.03625e-02 2.37130e-04 DIIS/ADIIS @RHF iter 4: -112.75232224369745 -1.35540e-04 2.47675e-05 DIIS @RHF iter 5: -112.75232454482889 -2.30113e-06 5.14542e-06 DIIS @RHF iter 6: -112.75232468146845 -1.36640e-07 1.08403e-06 DIIS @RHF iter 7: -112.75232468648038 -5.01193e-09 1.73064e-07 DIIS @RHF iter 8: -112.75232468660298 -1.22597e-10 3.56432e-08 DIIS @RHF iter 9: -112.75232468660819 -5.21538e-12 7.11681e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679041 2Ap -11.381555 3Ap -1.516887 4Ap -0.806642 5Ap -0.633005 1App -0.632958 6Ap -0.556746 Virtual: 7Ap 0.047857 2App 0.072856 8Ap 0.076552 9Ap 0.078294 10Ap 0.100486 3App 0.107848 11Ap 0.113455 12Ap 0.162566 4App 0.166804 13Ap 0.174143 14Ap 0.203893 5App 0.218631 15Ap 0.220964 16Ap 0.234805 6App 0.253680 17Ap 0.254391 18Ap 0.282460 19Ap 0.338516 20Ap 0.404697 7App 0.419258 21Ap 0.442998 8App 0.468602 22Ap 0.499095 23Ap 0.514022 9App 0.539124 24Ap 0.552089 25Ap 0.567833 26Ap 0.595010 10App 0.605700 27Ap 0.616917 11App 0.617712 28Ap 0.690477 29Ap 0.734664 12App 0.749815 30Ap 0.818866 31Ap 0.927505 32Ap 0.964759 13App 1.003174 33Ap 1.030843 34Ap 1.064998 14App 1.065262 35Ap 1.101682 15App 1.206869 36Ap 1.215848 16App 1.259560 37Ap 1.276106 38Ap 1.312525 39Ap 1.380273 40Ap 1.440285 17App 1.442319 41Ap 1.453888 18App 1.658205 19App 1.665737 42Ap 1.676446 43Ap 1.717261 20App 1.961081 44Ap 1.976616 45Ap 2.098900 46Ap 2.144823 47Ap 2.217597 21App 2.237635 48Ap 2.261164 22App 2.357136 49Ap 2.434212 50Ap 2.620157 51Ap 2.983939 23App 3.297043 52Ap 3.307386 24App 3.556166 53Ap 3.562886 54Ap 3.609720 25App 3.671581 55Ap 3.677111 56Ap 4.028153 57Ap 4.480025 26App 4.870862 58Ap 4.882408 27App 5.001009 59Ap 5.008352 60Ap 5.647770 28App 5.835546 61Ap 5.873830 62Ap 7.072615 63Ap 18.276905 64Ap 33.514301 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75232468660819 => Energetics <= Nuclear Repulsion Energy = 22.1466765838512991 One-Electron Energy = -197.3843378092766159 Two-Electron Energy = 62.4853365388171227 Total Energy = -112.7523246866081905 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 : 7.7294417 -7.8130433 -0.0836016 Dipole Y : -59.2806818 59.1700926 -0.1105893 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1386334 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:29:52 2025 Module time: user time = 12.36 seconds = 0.21 minutes system time = 0.30 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5260.67 seconds = 87.68 minutes system time = 360.02 seconds = 6.00 minutes total time = 736 seconds = 12.27 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756508 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:29:54 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53929082868804 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14667658385130 SCF energy = -112.75232468660819 One-electron energy = -56.42694760291585 Two-electron energy = 24.06723716114382 Reference energy = -112.75232468660876 *** tstop() called on nod13 at Thu Nov 6 15:29:58 2025 Module time: user time = 25.17 seconds = 0.42 minutes system time = 2.11 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5290.23 seconds = 88.17 minutes system time = 362.27 seconds = 6.04 minutes total time = 742 seconds = 12.37 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.146676583851299 SCF energy (wfn) = -112.752324686608191 Reference energy (file100) = -112.752324686608759 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027942252439736 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302794225243974 0.000e+00 0.000000 0.000000 0.000000 0.145484 1 -0.294381008728555 7.275e-02 0.017500 0.037195 0.037195 0.146794 2 -0.305769958192634 2.880e-02 0.015957 0.033219 0.033219 0.155736 3 -0.309208885114933 1.195e-02 0.019446 0.040531 0.040531 0.163388 4 -0.308961345126159 2.255e-03 0.019809 0.041165 0.041165 0.163600 5 -0.309067454616404 8.694e-04 0.020013 0.041582 0.041582 0.163521 6 -0.309068768729117 1.812e-04 0.020049 0.041656 0.041656 0.163419 7 -0.309068991049380 4.294e-05 0.020054 0.041668 0.041668 0.163398 8 -0.309069341622329 1.454e-05 0.020057 0.041674 0.041674 0.163394 9 -0.309069136381718 4.289e-06 0.020058 0.041675 0.041675 0.163393 10 -0.309068974098127 1.309e-06 0.020058 0.041675 0.041675 0.163393 11 -0.309069010593383 4.936e-07 0.020058 0.041675 0.041675 0.163393 12 -0.309068978257045 1.921e-07 0.020058 0.041676 0.041676 0.163393 13 -0.309068976694376 4.374e-08 0.020058 0.041676 0.041676 0.163393 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308013161 2 5 0.0236186082 2 3 0.0173538781 4 58 0.0166097304 2 6 -0.0160824824 4 59 0.0125793323 2 1 -0.0125002626 2 36 -0.0114208858 4 68 0.0111063925 3 12 -0.0110138187 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422252122 4 4 60 60 -0.0408825122 3 3 5 5 -0.0255010055 4 4 58 60 -0.0240964266 4 4 60 58 -0.0240964266 2 2 5 5 -0.0222412778 3 3 58 60 -0.0221088206 3 3 60 58 -0.0221088206 2 4 5 60 -0.0203117082 4 2 60 5 -0.0203117082 SCF energy (wfn) = -112.752324686608191 Reference energy (file100) = -112.752324686608759 Opposite-spin MP2 correlation energy = -0.222728716622813 Same-spin MP2 correlation energy = -0.080065508621160 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302794225243974 * MP2 total energy = -113.055118911852730 Opposite-spin CCSD correlation energy = -0.241495082493304 Same-spin CCSD correlation energy = -0.067573894201071 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309068976694376 * CCSD total energy = -113.061393663303136 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.146676583851299 SCF energy (wfn) = -112.752324686608191 Reference energy (file100) = -112.752324686608759 CCSD energy (file100) = -0.309068976694376 Total CCSD energy (file100) = -113.061393663303136 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012846415203764 * CCSD(T) total energy = -113.074240078506904 Psi4 stopped on: Thursday, 06 November 2025 03:30PM Psi4 wall time for execution: 0:00:12.55 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -3.0422188429368274e-16, 4.967672074262264, 0.0, 1.3021738883606564, -3.234192222610112, 0.0, 3.0422188429368274e-16, -4.967401575368801, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:30:03 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.233831672051 0.000000000000 12.000000000000 O -0.000000000000 4.967672074262 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.234192222610 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.967401575369 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96859 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59016.96479 B = 1717.94667 C = 1669.35286 [MHz] Nuclear repulsion = 22.136370719982317 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282398 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8027453261E-03. Reciprocal condition number of the overlap matrix is 3.9053142859E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81513417809461 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72300987142873 -9.07876e-01 4.02518e-03 DIIS/ADIIS @RHF iter 2: -112.73164876580266 -8.63889e-03 3.40586e-03 DIIS/ADIIS @RHF iter 3: -112.75209477934824 -2.04460e-02 2.37245e-04 DIIS/ADIIS @RHF iter 4: -112.75223050260549 -1.35723e-04 2.48331e-05 DIIS @RHF iter 5: -112.75223281744360 -2.31484e-06 5.16276e-06 DIIS @RHF iter 6: -112.75223295529786 -1.37854e-07 1.09388e-06 DIIS @RHF iter 7: -112.75223296038540 -5.08754e-09 1.76463e-07 DIIS @RHF iter 8: -112.75223296051161 -1.26207e-10 3.68510e-08 DIIS @RHF iter 9: -112.75223296051728 -5.67013e-12 7.24097e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679056 2Ap -11.381778 3Ap -1.516518 4Ap -0.806596 5Ap -0.632780 1App -0.632732 6Ap -0.556803 Virtual: 7Ap 0.047852 2App 0.072819 8Ap 0.076521 9Ap 0.078301 10Ap 0.100455 3App 0.107835 11Ap 0.113464 12Ap 0.162480 4App 0.166670 13Ap 0.174134 14Ap 0.203883 5App 0.218621 15Ap 0.220970 16Ap 0.234797 6App 0.253683 17Ap 0.254377 18Ap 0.282492 19Ap 0.338517 20Ap 0.404678 7App 0.419199 21Ap 0.443038 8App 0.468622 22Ap 0.499094 23Ap 0.513945 9App 0.539141 24Ap 0.552107 25Ap 0.567866 26Ap 0.595024 10App 0.605703 27Ap 0.616950 11App 0.617711 28Ap 0.690552 29Ap 0.734697 12App 0.749894 30Ap 0.819146 31Ap 0.926930 32Ap 0.964824 13App 1.003176 33Ap 1.030839 34Ap 1.065000 14App 1.065264 35Ap 1.101661 15App 1.206766 36Ap 1.215754 16App 1.259601 37Ap 1.276112 38Ap 1.312692 39Ap 1.380256 40Ap 1.440375 17App 1.442308 41Ap 1.453949 18App 1.658044 19App 1.665501 42Ap 1.676375 43Ap 1.717138 20App 1.960885 44Ap 1.976435 45Ap 2.098852 46Ap 2.144162 47Ap 2.216975 21App 2.237662 48Ap 2.261168 22App 2.357142 49Ap 2.434375 50Ap 2.620171 51Ap 2.983342 23App 3.297033 52Ap 3.307428 24App 3.556214 53Ap 3.562927 54Ap 3.609841 25App 3.671579 55Ap 3.677119 56Ap 4.027410 57Ap 4.480017 26App 4.870873 58Ap 4.882445 27App 5.001000 59Ap 5.008351 60Ap 5.647775 28App 5.835544 61Ap 5.873926 62Ap 7.072619 63Ap 18.276914 64Ap 33.514297 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75223296051728 => Energetics <= Nuclear Repulsion Energy = 22.1363707199823168 One-Electron Energy = -197.3646820419301093 Two-Electron Energy = 62.4760783614305097 Total Energy = -112.7522329605172757 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 : 7.7288522 -7.8130433 -0.0841911 Dipole Y : -59.2558202 59.1443666 -0.1114536 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1396784 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:30:05 2025 Module time: user time = 12.78 seconds = 0.21 minutes system time = 0.30 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5348.34 seconds = 89.14 minutes system time = 366.17 seconds = 6.10 minutes total time = 749 seconds = 12.48 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757850 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:30:06 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53413613398762 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13637071998232 SCF energy = -112.75223296051728 One-electron energy = -56.41807645973736 Two-electron energy = 24.06360891322517 Reference energy = -112.75223296051749 *** tstop() called on nod13 at Thu Nov 6 15:30:10 2025 Module time: user time = 21.15 seconds = 0.35 minutes system time = 2.01 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5373.62 seconds = 89.56 minutes system time = 368.31 seconds = 6.14 minutes total time = 754 seconds = 12.57 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.136370719982317 SCF energy (wfn) = -112.752232960517276 Reference energy (file100) = -112.752232960517489 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028930255733469 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302893025573347 0.000e+00 0.000000 0.000000 0.000000 0.145547 1 -0.294433885649845 7.285e-02 0.017530 0.037263 0.037263 0.146816 2 -0.305840332154821 2.885e-02 0.015979 0.033268 0.033268 0.155759 3 -0.309286344965958 1.197e-02 0.019475 0.040598 0.040598 0.163420 4 -0.309038192916573 2.260e-03 0.019839 0.041234 0.041234 0.163634 5 -0.309144619208519 8.719e-04 0.020045 0.041653 0.041653 0.163554 6 -0.309145914849364 1.817e-04 0.020080 0.041727 0.041727 0.163451 7 -0.309146139430929 4.304e-05 0.020086 0.041739 0.041739 0.163430 8 -0.309146490802848 1.457e-05 0.020088 0.041745 0.041745 0.163426 9 -0.309146284550602 4.302e-06 0.020089 0.041747 0.041747 0.163425 10 -0.309146121661605 1.313e-06 0.020089 0.041747 0.041747 0.163425 11 -0.309146158303400 4.950e-07 0.020089 0.041747 0.041747 0.163425 12 -0.309146125849364 1.928e-07 0.020089 0.041747 0.041747 0.163425 13 -0.309146124264544 4.387e-08 0.020089 0.041747 0.041747 0.163425 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308389858 2 5 0.0237209194 2 3 0.0174130893 4 58 0.0166773456 2 6 -0.0159934005 4 59 0.0126217046 2 1 -0.0125581654 2 36 -0.0114235089 4 68 0.0111181770 3 12 -0.0110207028 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421721496 4 4 60 60 -0.0408609196 3 3 5 5 -0.0256104842 4 4 58 60 -0.0241519266 4 4 60 58 -0.0241519266 2 2 5 5 -0.0223826437 3 3 58 60 -0.0221425997 3 3 60 58 -0.0221425997 2 4 5 60 -0.0203705866 4 2 60 5 -0.0203705866 SCF energy (wfn) = -112.752232960517276 Reference energy (file100) = -112.752232960517489 Opposite-spin MP2 correlation energy = -0.222797392332458 Same-spin MP2 correlation energy = -0.080095633240889 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302893025573347 * MP2 total energy = -113.055125986090829 Opposite-spin CCSD correlation energy = -0.241558543220827 Same-spin CCSD correlation energy = -0.067587581043718 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309146124264544 * CCSD total energy = -113.061379084782033 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.136370719982317 SCF energy (wfn) = -112.752232960517276 Reference energy (file100) = -112.752232960517489 CCSD energy (file100) = -0.309146124264544 Total CCSD energy (file100) = -113.061379084782033 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012861891941514 * CCSD(T) total energy = -113.074240976723544 Psi4 stopped on: Thursday, 06 November 2025 03:30PM Psi4 wall time for execution: 0:00:11.22 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0009973382531635682, 4.96931774715971, 0.0, 1.3016040584317936, -3.2356808860767186, 0.0, -0.0005698299288624063, -4.968890238835409, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:30:14 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O 0.000997338253 4.969317747160 0.000000000000 15.994914619570 Gh(C) 1.301604058432 -3.235680886077 0.000000000000 12.000000000000 Gh(O) -0.000569829929 -4.968890238835 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96795 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 58997.79854 B = 1716.82665 C = 1668.27997 [MHz] Nuclear repulsion = 22.127269368990149 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282366 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8037613695E-03. Reciprocal condition number of the overlap matrix is 3.9083294846E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81414969558294 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72287205507662 -9.08722e-01 4.02823e-03 DIIS/ADIIS @RHF iter 2: -112.73149199996249 -8.61994e-03 3.41156e-03 DIIS/ADIIS @RHF iter 3: -112.75201215357806 -2.05202e-02 2.37347e-04 DIIS/ADIIS @RHF iter 4: -112.75214803826218 -1.35885e-04 2.48914e-05 DIIS @RHF iter 5: -112.75215036528439 -2.32702e-06 5.17807e-06 DIIS @RHF iter 6: -112.75215050421765 -1.38933e-07 1.10267e-06 DIIS @RHF iter 7: -112.75215050937241 -5.15476e-09 1.79526e-07 DIIS @RHF iter 8: -112.75215050950240 -1.29987e-10 3.79171e-08 DIIS @RHF iter 9: -112.75215050950860 -6.19593e-12 7.33513e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679069 2Ap -11.381975 3Ap -1.516192 4Ap -0.806557 5Ap -0.632581 1App -0.632534 6Ap -0.556854 Virtual: 7Ap 0.047840 2App 0.072783 8Ap 0.076504 9Ap 0.078303 10Ap 0.100404 3App 0.107804 11Ap 0.113448 12Ap 0.162436 4App 0.166555 13Ap 0.174073 14Ap 0.203859 5App 0.218618 15Ap 0.220952 16Ap 0.234774 6App 0.253675 17Ap 0.254380 18Ap 0.282483 19Ap 0.338529 20Ap 0.404643 7App 0.419209 21Ap 0.443002 8App 0.468597 22Ap 0.499042 23Ap 0.513915 9App 0.539088 24Ap 0.552004 25Ap 0.567807 26Ap 0.594991 10App 0.605649 27Ap 0.616918 11App 0.617619 28Ap 0.690461 29Ap 0.734679 12App 0.749946 30Ap 0.818997 31Ap 0.926414 32Ap 0.964749 13App 1.003163 33Ap 1.030813 34Ap 1.064817 14App 1.065218 35Ap 1.101570 15App 1.206673 36Ap 1.215646 16App 1.259554 37Ap 1.276090 38Ap 1.312557 39Ap 1.380250 40Ap 1.440421 17App 1.442299 41Ap 1.453870 18App 1.657873 19App 1.665247 42Ap 1.676254 43Ap 1.716810 20App 1.960702 44Ap 1.976207 45Ap 2.098693 46Ap 2.143418 47Ap 2.216363 21App 2.237628 48Ap 2.261090 22App 2.357122 49Ap 2.434202 50Ap 2.620125 51Ap 2.982765 23App 3.297023 52Ap 3.307389 24App 3.556225 53Ap 3.562921 54Ap 3.609741 25App 3.671574 55Ap 3.677112 56Ap 4.026706 57Ap 4.480007 26App 4.870852 58Ap 4.882404 27App 5.000992 59Ap 5.008338 60Ap 5.647756 28App 5.835532 61Ap 5.873855 62Ap 7.072601 63Ap 18.276891 64Ap 33.514285 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75215050950860 => Energetics <= Nuclear Repulsion Energy = 22.1272693689901487 One-Electron Energy = -197.3473182438603430 Two-Electron Energy = 62.4678983653616058 Total Energy = -112.7521505095085956 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 : 7.7202896 -7.8050646 -0.0847750 Dipole Y : -59.2773778 59.1652083 -0.1121695 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1406016 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:30:16 2025 Module time: user time = 12.76 seconds = 0.21 minutes system time = 0.26 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5425.70 seconds = 90.43 minutes system time = 371.49 seconds = 6.19 minutes total time = 760 seconds = 12.67 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814467 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:30:18 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.52958391438217 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12726936899015 SCF energy = -112.75215050950860 One-electron energy = -56.41023702207437 Two-electron energy = 24.06040105795788 Reference energy = -112.75215050950851 *** tstop() called on nod13 at Thu Nov 6 15:30:21 2025 Module time: user time = 22.42 seconds = 0.37 minutes system time = 1.77 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 5452.41 seconds = 90.87 minutes system time = 373.38 seconds = 6.22 minutes total time = 765 seconds = 12.75 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.127269368990149 SCF energy (wfn) = -112.752150509508596 Reference energy (file100) = -112.752150509508510 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029799024137421 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302979902413742 0.000e+00 0.000000 0.000000 0.000000 0.145603 1 -0.294480123131980 7.294e-02 0.017556 0.037323 0.037323 0.146835 2 -0.305902061567160 2.891e-02 0.015998 0.033312 0.033312 0.155778 3 -0.309354334799817 1.199e-02 0.019501 0.040656 0.040656 0.163449 4 -0.309105645095881 2.265e-03 0.019866 0.041295 0.041295 0.163663 5 -0.309212352132028 8.741e-04 0.020072 0.041716 0.041716 0.163583 6 -0.309213630745729 1.821e-04 0.020108 0.041790 0.041790 0.163480 7 -0.309213857690030 4.312e-05 0.020113 0.041802 0.041802 0.163459 8 -0.309214209655843 1.460e-05 0.020116 0.041808 0.041808 0.163454 9 -0.309214002364035 4.312e-06 0.020117 0.041810 0.041810 0.163454 10 -0.309213839032478 1.315e-06 0.020117 0.041810 0.041810 0.163453 11 -0.309213875791784 4.961e-07 0.020117 0.041810 0.041810 0.163453 12 -0.309213843260994 1.934e-07 0.020117 0.041810 0.041810 0.163453 13 -0.309213841661044 4.398e-08 0.020117 0.041810 0.041810 0.163453 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308724029 2 5 0.0238285652 2 3 0.0174520552 4 58 0.0167352833 2 6 -0.0159042009 4 59 0.0126617712 2 1 -0.0126167295 2 36 -0.0114216999 4 68 0.0111296562 3 12 -0.0110268491 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421256331 4 4 60 60 -0.0408428100 3 3 5 5 -0.0257414094 4 4 58 60 -0.0241984237 4 4 60 58 -0.0241984237 2 2 5 5 -0.0225446330 3 3 58 60 -0.0221698110 3 3 60 58 -0.0221698110 2 4 5 60 -0.0204395732 4 2 60 5 -0.0204395732 SCF energy (wfn) = -112.752150509508596 Reference energy (file100) = -112.752150509508510 Opposite-spin MP2 correlation energy = -0.222857687651499 Same-spin MP2 correlation energy = -0.080122214762243 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302979902413742 * MP2 total energy = -113.055130411922249 Opposite-spin CCSD correlation energy = -0.241614219150128 Same-spin CCSD correlation energy = -0.067599622510917 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309213841661044 * CCSD total energy = -113.061364351169559 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.127269368990149 SCF energy (wfn) = -112.752150509508596 Reference energy (file100) = -112.752150509508510 CCSD energy (file100) = -0.309213841661044 Total CCSD energy (file100) = -113.061364351169559 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012875500014138 * CCSD(T) total energy = -113.074239851183691 Psi4 stopped on: Thursday, 06 November 2025 03:30PM Psi4 wall time for execution: 0:00:11.61 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0009973382531641766, 4.967323070653382, 0.0, 1.3027437182895192, -3.2345412262189934, 0.0, 0.0005698299288630147, -4.967750578977683, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:30:26 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000997338253 4.967323070653 0.000000000000 15.994914619570 Gh(C) 1.302743718290 -3.234541226219 0.000000000000 12.000000000000 Gh(O) 0.000569829929 -4.967750578978 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96957 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59046.35000 B = 1717.68594 C = 1669.13016 [MHz] Nuclear repulsion = 22.155794402512441 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282392 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8019413137E-03. Reciprocal condition number of the overlap matrix is 3.9036556147E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81723388626546 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72329947136738 -9.06066e-01 4.01871e-03 DIIS/ADIIS @RHF iter 2: -112.73197833694795 -8.67887e-03 3.39374e-03 DIIS/ADIIS @RHF iter 3: -112.75226735613580 -2.02890e-02 2.37029e-04 DIIS/ADIIS @RHF iter 4: -112.75240273653327 -1.35380e-04 2.47104e-05 DIIS @RHF iter 5: -112.75240502575713 -2.28922e-06 5.13022e-06 DIIS @RHF iter 6: -112.75240516133870 -1.35582e-07 1.07545e-06 DIIS @RHF iter 7: -112.75240516628533 -4.94663e-09 1.70126e-07 DIIS @RHF iter 8: -112.75240516640478 -1.19456e-10 3.45855e-08 DIIS @RHF iter 9: -112.75240516640970 -4.91696e-12 7.00453e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679028 2Ap -11.381358 3Ap -1.517213 4Ap -0.806682 5Ap -0.633204 1App -0.633157 6Ap -0.556694 Virtual: 7Ap 0.047869 2App 0.072892 8Ap 0.076568 9Ap 0.078292 10Ap 0.100536 3App 0.107879 11Ap 0.113471 12Ap 0.162610 4App 0.166919 13Ap 0.174206 14Ap 0.203917 5App 0.218634 15Ap 0.220982 16Ap 0.234828 6App 0.253688 17Ap 0.254388 18Ap 0.282469 19Ap 0.338504 20Ap 0.404732 7App 0.419249 21Ap 0.443034 8App 0.468627 22Ap 0.499146 23Ap 0.514052 9App 0.539177 24Ap 0.552191 25Ap 0.567892 26Ap 0.595043 10App 0.605755 27Ap 0.616949 11App 0.617804 28Ap 0.690568 29Ap 0.734681 12App 0.749763 30Ap 0.819016 31Ap 0.928018 32Ap 0.964835 13App 1.003187 33Ap 1.030869 34Ap 1.065182 14App 1.065307 35Ap 1.101775 15App 1.206962 36Ap 1.215956 16App 1.259607 37Ap 1.276128 38Ap 1.312659 39Ap 1.380279 40Ap 1.440239 17App 1.442328 41Ap 1.453968 18App 1.658369 19App 1.665999 42Ap 1.676567 43Ap 1.717590 20App 1.961264 44Ap 1.976844 45Ap 2.099053 46Ap 2.145568 47Ap 2.218217 21App 2.237670 48Ap 2.261244 22App 2.357156 49Ap 2.434385 50Ap 2.620203 51Ap 2.984520 23App 3.297053 52Ap 3.307425 24App 3.556155 53Ap 3.562893 54Ap 3.609820 25App 3.671586 55Ap 3.677118 56Ap 4.028858 57Ap 4.480035 26App 4.870884 58Ap 4.882448 27App 5.001017 59Ap 5.008365 60Ap 5.647789 28App 5.835558 61Ap 5.873902 62Ap 7.072633 63Ap 18.276929 64Ap 33.514313 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75240516640970 => Energetics <= Nuclear Repulsion Energy = 22.1557944025124414 One-Electron Energy = -197.4017295417801279 Two-Electron Energy = 62.4935299728579778 Total Energy = -112.7524051664097158 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 : 7.7380037 -7.8210220 -0.0830183 Dipole Y : -59.2591245 59.1492509 -0.1098736 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1377107 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:30:28 2025 Module time: user time = 13.47 seconds = 0.22 minutes system time = 0.28 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5508.28 seconds = 91.80 minutes system time = 376.95 seconds = 6.28 minutes total time = 772 seconds = 12.87 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3815269 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:30:29 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54385129439100 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15579440251244 SCF energy = -112.75240516640970 One-electron energy = -56.43479796705980 Two-electron energy = 24.07044969252862 Reference energy = -112.75240516640974 *** tstop() called on nod13 at Thu Nov 6 15:30:34 2025 Module time: user time = 24.74 seconds = 0.41 minutes system time = 2.04 seconds = 0.03 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 5537.37 seconds = 92.29 minutes system time = 379.14 seconds = 6.32 minutes total time = 778 seconds = 12.97 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.155794402512441 SCF energy (wfn) = -112.752405166409702 Reference energy (file100) = -112.752405166409744 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027073889274315 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302707388927432 0.000e+00 0.000000 0.000000 0.000000 0.145428 1 -0.294334686496632 7.266e-02 0.017474 0.037136 0.037136 0.146775 2 -0.305708210707899 2.875e-02 0.015938 0.033175 0.033175 0.155716 3 -0.309140885708745 1.193e-02 0.019421 0.040473 0.040473 0.163359 4 -0.308893882721509 2.251e-03 0.019782 0.041104 0.041104 0.163571 5 -0.308999712942923 8.672e-04 0.019986 0.041520 0.041520 0.163493 6 -0.309001043696787 1.808e-04 0.020021 0.041593 0.041593 0.163391 7 -0.309001263658759 4.286e-05 0.020027 0.041605 0.041605 0.163370 8 -0.309001613634671 1.451e-05 0.020029 0.041611 0.041611 0.163365 9 -0.309001409422112 4.279e-06 0.020030 0.041612 0.041612 0.163365 10 -0.309001247576425 1.306e-06 0.020030 0.041613 0.041613 0.163364 11 -0.309001283954058 4.925e-07 0.020030 0.041613 0.041613 0.163364 12 -0.309001251694613 1.915e-07 0.020030 0.041613 0.041613 0.163364 13 -0.309001250146812 4.363e-08 0.020030 0.041613 0.041613 0.163364 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307676490 2 5 0.0235098238 2 3 0.0173148314 4 58 0.0165522229 2 6 -0.0161705457 4 59 0.0125393979 2 1 -0.0124421764 2 36 -0.0114224140 4 68 0.0110949229 3 12 -0.0110076957 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422709815 4 4 60 60 -0.0408997206 3 3 5 5 -0.0253674845 4 4 58 60 -0.0240498087 4 4 60 58 -0.0240498087 3 3 58 60 -0.0220814556 3 3 60 58 -0.0220814556 2 2 5 5 -0.0220774065 2 4 5 60 -0.0202410226 4 2 60 5 -0.0202410226 SCF energy (wfn) = -112.752405166409702 Reference energy (file100) = -112.752405166409744 Opposite-spin MP2 correlation energy = -0.222668441314889 Same-spin MP2 correlation energy = -0.080038947612542 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302707388927432 * MP2 total energy = -113.055112555337175 Opposite-spin CCSD correlation energy = -0.241439398074760 Same-spin CCSD correlation energy = -0.067561852072052 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309001250146812 * CCSD total energy = -113.061406416556551 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.155794402512441 SCF energy (wfn) = -112.752405166409702 Reference energy (file100) = -112.752405166409744 CCSD energy (file100) = -0.309001250146812 Total CCSD energy (file100) = -113.061406416556551 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012832837297191 * CCSD(T) total energy = -113.074239253853747 Psi4 stopped on: Thursday, 06 November 2025 03:30PM Psi4 wall time for execution: 0:00:13.00 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, -0.0003490036088818941, 4.968320408906546, 0.0, 1.3029158998752508, -3.235111056147856, 0.0, -0.0011675251073138453, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:30:39 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.300894504264 3.235111056148 0.000000000000 12.000000000000 O -0.000349003609 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302915899875 -3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.001167525107 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96874 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59021.22217 B = 1717.28435 C = 1668.73087 [MHz] Nuclear repulsion = 22.151513332283756 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8029081039E-03. Reciprocal condition number of the overlap matrix is 3.9061023456E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81677125670845 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72323616306220 -9.06465e-01 4.02013e-03 DIIS/ADIIS @RHF iter 2: -112.73190626660562 -8.67010e-03 3.39640e-03 DIIS/ADIIS @RHF iter 3: -112.75222974212917 -2.03235e-02 2.37077e-04 DIIS/ADIIS @RHF iter 4: -112.75236519788400 -1.35456e-04 2.47372e-05 DIIS @RHF iter 5: -112.75236749270256 -2.29482e-06 5.13737e-06 DIIS @RHF iter 6: -112.75236762878082 -1.36078e-07 1.07947e-06 DIIS @RHF iter 7: -112.75236763375824 -4.97742e-09 1.71497e-07 DIIS @RHF iter 8: -112.75236763387927 -1.21034e-10 3.50815e-08 DIIS @RHF iter 9: -112.75236763388405 -4.77485e-12 7.05904e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679034 2Ap -11.381450 3Ap -1.517060 4Ap -0.806663 5Ap -0.633110 1App -0.633063 6Ap -0.556718 Virtual: 7Ap 0.047870 2App 0.072876 8Ap 0.076553 9Ap 0.078291 10Ap 0.100525 3App 0.107876 11Ap 0.113469 12Ap 0.162578 4App 0.166863 13Ap 0.174205 14Ap 0.203889 5App 0.218613 15Ap 0.220955 16Ap 0.234838 6App 0.253695 17Ap 0.254387 18Ap 0.282467 19Ap 0.338512 20Ap 0.404722 7App 0.419253 21Ap 0.442999 8App 0.468630 22Ap 0.499118 23Ap 0.513993 9App 0.539144 24Ap 0.552169 25Ap 0.567913 26Ap 0.595049 10App 0.605737 27Ap 0.616925 11App 0.617799 28Ap 0.690589 29Ap 0.734691 12App 0.749786 30Ap 0.818963 31Ap 0.927784 32Ap 0.964678 13App 1.003045 33Ap 1.030705 34Ap 1.065132 14App 1.065284 35Ap 1.101715 15App 1.206922 36Ap 1.215898 16App 1.259484 37Ap 1.276039 38Ap 1.312564 39Ap 1.380245 40Ap 1.440272 17App 1.442421 41Ap 1.454037 18App 1.658284 19App 1.665895 42Ap 1.676471 43Ap 1.717542 20App 1.961178 44Ap 1.976716 45Ap 2.098594 46Ap 2.145199 47Ap 2.217951 21App 2.237637 48Ap 2.261245 22App 2.357342 49Ap 2.434516 50Ap 2.619250 51Ap 2.984245 23App 3.295647 52Ap 3.306039 24App 3.556164 53Ap 3.562724 54Ap 3.608944 25App 3.671586 55Ap 3.677123 56Ap 4.028530 57Ap 4.479546 26App 4.870779 58Ap 4.882335 27App 5.000852 59Ap 5.008184 60Ap 5.648362 28App 5.834980 61Ap 5.873306 62Ap 7.068178 63Ap 18.276306 64Ap 33.514202 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75236763388405 => Energetics <= Nuclear Repulsion Energy = 22.1515133322837556 One-Electron Energy = -197.3935652084713297 Two-Electron Energy = 62.4896842423035324 Total Energy = -112.7523676338840630 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 : 7.7249372 -7.8081591 -0.0832218 Dipole Y : -59.2674921 59.1572296 -0.1102625 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1381437 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:30:41 2025 Module time: user time = 13.15 seconds = 0.22 minutes system time = 0.32 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5598.39 seconds = 93.31 minutes system time = 383.41 seconds = 6.39 minutes total time = 785 seconds = 13.08 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813367 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:30:43 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54171002823969 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15151333228376 SCF energy = -112.75236763388405 One-electron energy = -56.43111347319166 Two-electron energy = 24.06894253526331 Reference energy = -112.75236763388429 *** tstop() called on nod13 at Thu Nov 6 15:30:47 2025 Module time: user time = 25.04 seconds = 0.42 minutes system time = 2.09 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5627.90 seconds = 93.80 minutes system time = 385.68 seconds = 6.43 minutes total time = 791 seconds = 13.18 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.151513332283756 SCF energy (wfn) = -112.752367633884049 Reference energy (file100) = -112.752367633884290 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027482428375314 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302748242837531 0.000e+00 0.000000 0.000000 0.000000 0.145454 1 -0.294356530512508 7.270e-02 0.017486 0.037164 0.037164 0.146784 2 -0.305737292526800 2.877e-02 0.015947 0.033195 0.033195 0.155726 3 -0.309172902617530 1.194e-02 0.019433 0.040500 0.040500 0.163372 4 -0.308925646383770 2.253e-03 0.019794 0.041132 0.041132 0.163585 5 -0.309031607784369 8.682e-04 0.019999 0.041549 0.041549 0.163506 6 -0.309032930793797 1.810e-04 0.020034 0.041622 0.041622 0.163404 7 -0.309033151788645 4.290e-05 0.020040 0.041634 0.041634 0.163383 8 -0.309033502073297 1.452e-05 0.020042 0.041640 0.041640 0.163379 9 -0.309033297424051 4.284e-06 0.020043 0.041642 0.041642 0.163378 10 -0.309033135343165 1.308e-06 0.020043 0.041642 0.041642 0.163378 11 -0.309033171779764 4.931e-07 0.020043 0.041642 0.041642 0.163378 12 -0.309033139474664 1.918e-07 0.020043 0.041642 0.041642 0.163378 13 -0.309033137917953 4.369e-08 0.020043 0.041642 0.041642 0.163378 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307839713 2 5 0.0235606627 2 3 0.0173339960 4 58 0.0165803920 2 6 -0.0161269742 4 59 0.0125557698 2 1 -0.0124701537 2 36 -0.0114230358 4 68 0.0111003025 3 12 -0.0110109340 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422510566 4 4 60 60 -0.0408928081 3 3 5 5 -0.0254300924 4 4 58 60 -0.0240734887 4 4 60 58 -0.0240734887 2 2 5 5 -0.0221508524 3 3 58 60 -0.0220964521 3 3 60 58 -0.0220964521 2 4 5 60 -0.0202730339 4 2 60 5 -0.0202730339 SCF energy (wfn) = -112.752367633884049 Reference energy (file100) = -112.752367633884290 Opposite-spin MP2 correlation energy = -0.222696817239474 Same-spin MP2 correlation energy = -0.080051425598057 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302748242837531 * MP2 total energy = -113.055115876721828 Opposite-spin CCSD correlation energy = -0.241465621618637 Same-spin CCSD correlation energy = -0.067567516299316 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309033137917953 * CCSD total energy = -113.061400771802241 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.151513332283756 SCF energy (wfn) = -112.752367633884049 Reference energy (file100) = -112.752367633884290 CCSD energy (file100) = -0.309033137917953 Total CCSD energy (file100) = -113.061400771802241 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012839231877538 * CCSD(T) total energy = -113.074240003679776 Psi4 stopped on: Thursday, 06 November 2025 03:30PM Psi4 wall time for execution: 0:00:15.36 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, 0.0003490036088812857, 4.968320408906546, 0.0, 1.301431876846062, -3.235111056147856, 0.0, 0.0011675251073144538, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:30:54 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303453272457 3.235111056148 0.000000000000 12.000000000000 O 0.000349003609 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301431876846 -3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.001167525107 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96879 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.75477 B = 1717.22816 C = 1668.67905 [MHz] Nuclear repulsion = 22.131533279529762 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8027942745E-03. Reciprocal condition number of the overlap matrix is 3.9058819248E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81461096714187 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72293663110905 -9.08326e-01 4.02680e-03 DIIS/ADIIS @RHF iter 2: -112.73156547683938 -8.62885e-03 3.40889e-03 DIIS/ADIIS @RHF iter 3: -112.75205085638672 -2.04854e-02 2.37299e-04 DIIS/ADIIS @RHF iter 4: -112.75218666489624 -1.35809e-04 2.48639e-05 DIIS @RHF iter 5: -112.75218898617160 -2.32128e-06 5.17086e-06 DIIS @RHF iter 6: -112.75218912459660 -1.38425e-07 1.09853e-06 DIIS @RHF iter 7: -112.75218912971982 -5.12323e-09 1.78085e-07 DIIS @RHF iter 8: -112.75218912984801 -1.28182e-10 3.74171e-08 DIIS @RHF iter 9: -112.75218912985355 -5.54223e-12 7.29133e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679063 2Ap -11.381882 3Ap -1.516345 4Ap -0.806575 5Ap -0.632674 1App -0.632627 6Ap -0.556831 Virtual: 7Ap 0.047839 2App 0.072799 8Ap 0.076520 9Ap 0.078304 10Ap 0.100415 3App 0.107806 11Ap 0.113451 12Ap 0.162468 4App 0.166611 13Ap 0.174073 14Ap 0.203886 5App 0.218639 15Ap 0.220978 16Ap 0.234763 6App 0.253668 17Ap 0.254381 18Ap 0.282485 19Ap 0.338521 20Ap 0.404652 7App 0.419205 21Ap 0.443037 8App 0.468594 22Ap 0.499070 23Ap 0.513974 9App 0.539121 24Ap 0.552026 25Ap 0.567786 26Ap 0.594986 10App 0.605666 27Ap 0.616942 11App 0.617623 28Ap 0.690440 29Ap 0.734670 12App 0.749923 30Ap 0.819050 31Ap 0.926648 32Ap 0.964906 13App 1.003305 33Ap 1.030977 34Ap 1.064867 14App 1.065241 35Ap 1.101629 15App 1.206713 36Ap 1.215703 16App 1.259676 37Ap 1.276179 38Ap 1.312652 39Ap 1.380284 40Ap 1.440388 17App 1.442206 41Ap 1.453801 18App 1.657962 19App 1.665347 42Ap 1.676350 43Ap 1.716857 20App 1.960787 44Ap 1.976335 45Ap 2.099152 46Ap 2.143788 47Ap 2.216624 21App 2.237661 48Ap 2.261087 22App 2.356936 49Ap 2.434070 50Ap 2.621081 51Ap 2.983037 23App 3.298430 52Ap 3.308776 24App 3.556216 53Ap 3.563083 54Ap 3.610623 25App 3.671574 55Ap 3.677108 56Ap 4.027032 57Ap 4.480498 26App 4.870957 58Ap 4.882517 27App 5.001157 59Ap 5.008519 60Ap 5.647180 28App 5.836111 61Ap 5.874451 62Ap 7.077060 63Ap 18.277516 64Ap 33.514396 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75218912985355 => Energetics <= Nuclear Repulsion Energy = 22.1315332795297621 One-Electron Energy = -197.3554518822028285 Two-Electron Energy = 62.4717294728195043 Total Energy = -112.7521891298535479 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 : 7.7333551 -7.8179276 -0.0845725 Dipole Y : -59.2690099 59.1572296 -0.1117803 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1401690 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:30:56 2025 Module time: user time = 12.18 seconds = 0.20 minutes system time = 0.24 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5707.88 seconds = 95.13 minutes system time = 390.80 seconds = 6.51 minutes total time = 800 seconds = 13.33 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813360 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:30:57 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53171659224317 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13153327952976 SCF energy = -112.75218912985355 One-electron energy = -56.41390864647498 Two-electron energy = 24.06190282933420 Reference energy = -112.75218912985419 *** tstop() called on nod13 at Thu Nov 6 15:31:01 2025 Module time: user time = 21.55 seconds = 0.36 minutes system time = 1.86 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5733.59 seconds = 95.56 minutes system time = 392.83 seconds = 6.55 minutes total time = 805 seconds = 13.42 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.131533279529762 SCF energy (wfn) = -112.752189129853548 Reference energy (file100) = -112.752189129854187 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029390964238267 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302939096423827 0.000e+00 0.000000 0.000000 0.000000 0.145576 1 -0.294458366984238 7.290e-02 0.017544 0.037295 0.037295 0.146826 2 -0.305873041309955 2.888e-02 0.015989 0.033292 0.033292 0.155769 3 -0.309322379629075 1.198e-02 0.019489 0.040629 0.040629 0.163435 4 -0.309073943113088 2.262e-03 0.019853 0.041266 0.041266 0.163649 5 -0.309180518337585 8.731e-04 0.020059 0.041686 0.041686 0.163569 6 -0.309181804907390 1.819e-04 0.020095 0.041760 0.041760 0.163467 7 -0.309182030818983 4.308e-05 0.020100 0.041772 0.041772 0.163446 8 -0.309182382478018 1.459e-05 0.020103 0.041778 0.041778 0.163441 9 -0.309182175628665 4.307e-06 0.020104 0.041780 0.041780 0.163440 10 -0.309182012534772 1.314e-06 0.020104 0.041780 0.041780 0.163440 11 -0.309182049235249 4.955e-07 0.020104 0.041780 0.041780 0.163440 12 -0.309182016750009 1.931e-07 0.020104 0.041780 0.041780 0.163440 13 -0.309182015159125 4.393e-08 0.020104 0.041780 0.041780 0.163440 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308562606 2 5 0.0237789696 2 3 0.0174329448 4 58 0.0167069139 2 6 -0.0159476879 4 59 0.0126453418 2 1 -0.0125886019 2 36 -0.0114211448 4 68 0.0111242802 3 12 -0.0110236010 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421459819 4 4 60 60 -0.0408502692 3 3 5 5 -0.0256813680 4 4 58 60 -0.0241748743 4 4 60 58 -0.0241748743 2 2 5 5 -0.0224734370 3 3 58 60 -0.0221549449 3 3 60 58 -0.0221549449 2 4 5 60 -0.0204090806 4 2 60 5 -0.0204090806 SCF energy (wfn) = -112.752189129853548 Reference energy (file100) = -112.752189129854187 Opposite-spin MP2 correlation energy = -0.222829349756520 Same-spin MP2 correlation energy = -0.080109746667307 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302939096423827 * MP2 total energy = -113.055128226278015 Opposite-spin CCSD correlation energy = -0.241588046554811 Same-spin CCSD correlation energy = -0.067593968604315 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309182015159125 * CCSD total energy = -113.061371145013311 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.131533279529762 SCF energy (wfn) = -112.752189129853548 Reference energy (file100) = -112.752189129854187 CCSD energy (file100) = -0.309182015159125 Total CCSD energy (file100) = -113.061371145013311 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012869098977374 * CCSD(T) total energy = -113.074240243990687 Psi4 stopped on: Thursday, 06 November 2025 03:31PM Psi4 wall time for execution: 0:00:10.75 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, -3.0422188429368274e-16, 4.967971405297664, 0.0, 1.3032649034841324, -3.2354600597567376, 0.0, -0.0008185214984322554, -4.968669412515428, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:31:05 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236390440244 0.000000000000 12.000000000000 O -0.000000000000 4.967971405298 0.000000000000 15.994914619570 Gh(C) 1.303264903484 -3.235460059757 0.000000000000 12.000000000000 Gh(O) -0.000818521498 -4.968669412515 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96655 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 58955.56789 B = 1717.05026 C = 1668.45731 [MHz] Nuclear repulsion = 22.154825375096053 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282367 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8033262596E-03. Reciprocal condition number of the overlap matrix is 3.9072421018E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81712917702608 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72328494432095 -9.06156e-01 4.01903e-03 DIIS/ADIIS @RHF iter 2: -112.73196183183636 -8.67689e-03 3.39434e-03 DIIS/ADIIS @RHF iter 3: -112.75225865064245 -2.02968e-02 2.37039e-04 DIIS/ADIIS @RHF iter 4: -112.75239404739088 -1.35397e-04 2.47163e-05 DIIS @RHF iter 5: -112.75239633784135 -2.29045e-06 5.13180e-06 DIIS @RHF iter 6: -112.75239647353200 -1.35691e-07 1.07635e-06 DIIS @RHF iter 7: -112.75239647848566 -4.95366e-09 1.70434e-07 DIIS @RHF iter 8: -112.75239647860570 -1.20039e-10 3.46958e-08 DIIS @RHF iter 9: -112.75239647861027 -4.56168e-12 7.01460e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679029 2Ap -11.381379 3Ap -1.517178 4Ap -0.806678 5Ap -0.633183 1App -0.633136 6Ap -0.556700 Virtual: 7Ap 0.047868 2App 0.072889 8Ap 0.076573 9Ap 0.078289 10Ap 0.100522 3App 0.107869 11Ap 0.113460 12Ap 0.162619 4App 0.166909 13Ap 0.174162 14Ap 0.203896 5App 0.218608 15Ap 0.220967 16Ap 0.234813 6App 0.253681 17Ap 0.254370 18Ap 0.282457 19Ap 0.338504 20Ap 0.404743 7App 0.419260 21Ap 0.442967 8App 0.468616 22Ap 0.499142 23Ap 0.514115 9App 0.539203 24Ap 0.552138 25Ap 0.567826 26Ap 0.595032 10App 0.605745 27Ap 0.616945 11App 0.617711 28Ap 0.690476 29Ap 0.734631 12App 0.749762 30Ap 0.818834 31Ap 0.927959 32Ap 0.964670 13App 1.003046 33Ap 1.030698 34Ap 1.065103 14App 1.065267 35Ap 1.101720 15App 1.206946 36Ap 1.215926 16App 1.259460 37Ap 1.276032 38Ap 1.312477 39Ap 1.380249 40Ap 1.440248 17App 1.442422 41Ap 1.453990 18App 1.658350 19App 1.665941 42Ap 1.676565 43Ap 1.717444 20App 1.961241 44Ap 1.976804 45Ap 2.098656 46Ap 2.145345 47Ap 2.218119 21App 2.237616 48Ap 2.261227 22App 2.357331 49Ap 2.434429 50Ap 2.619235 51Ap 2.984428 23App 3.295646 52Ap 3.306007 24App 3.556145 53Ap 3.562671 54Ap 3.608939 25App 3.671583 55Ap 3.677106 56Ap 4.028753 57Ap 4.479544 26App 4.870768 58Ap 4.882314 27App 5.000850 59Ap 5.008180 60Ap 5.648349 28App 5.834972 61Ap 5.873239 62Ap 7.068168 63Ap 18.276294 64Ap 33.514199 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75239647861027 => Energetics <= Nuclear Repulsion Energy = 22.1548253750960527 One-Electron Energy = -197.3998794876389979 Two-Electron Energy = 62.4926576339326942 Total Energy = -112.7523964786102653 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 : 7.7299067 -7.8130433 -0.0831366 Dipole Y : -59.2720206 59.1621139 -0.1099067 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1378085 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:31:06 2025 Module time: user time = 11.78 seconds = 0.20 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 5781.88 seconds = 96.36 minutes system time = 395.69 seconds = 6.59 minutes total time = 810 seconds = 13.50 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3812981 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:31:08 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54336661660058 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15482537509605 SCF energy = -112.75239647861027 One-electron energy = -56.43396202155349 Two-electron energy = 24.07010678444720 Reference energy = -112.75239647861082 *** tstop() called on nod13 at Thu Nov 6 15:31:12 2025 Module time: user time = 22.02 seconds = 0.37 minutes system time = 1.94 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5808.05 seconds = 96.80 minutes system time = 397.76 seconds = 6.63 minutes total time = 816 seconds = 13.60 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.154825375096053 SCF energy (wfn) = -112.752396478610265 Reference energy (file100) = -112.752396478610819 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027164383895399 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302716438389540 0.000e+00 0.000000 0.000000 0.000000 0.145434 1 -0.294339437002872 7.267e-02 0.017476 0.037142 0.037142 0.146777 2 -0.305714596390211 2.875e-02 0.015940 0.033179 0.033179 0.155718 3 -0.309147932938977 1.193e-02 0.019423 0.040479 0.040479 0.163362 4 -0.308900874597089 2.251e-03 0.019785 0.041110 0.041110 0.163574 5 -0.309006734376406 8.674e-04 0.019989 0.041526 0.041526 0.163496 6 -0.309008063202119 1.808e-04 0.020024 0.041600 0.041600 0.163394 7 -0.309008283549223 4.287e-05 0.020030 0.041612 0.041612 0.163373 8 -0.309008633545654 1.451e-05 0.020032 0.041617 0.041617 0.163368 9 -0.309008429171383 4.279e-06 0.020033 0.041619 0.041619 0.163368 10 -0.309008267315850 1.306e-06 0.020033 0.041619 0.041619 0.163367 11 -0.309008303701472 4.926e-07 0.020033 0.041619 0.041619 0.163367 12 -0.309008271443153 1.916e-07 0.020033 0.041619 0.041619 0.163367 13 -0.309008269895544 4.364e-08 0.020033 0.041619 0.041619 0.163367 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307709229 2 5 0.0235270177 2 3 0.0173151446 4 58 0.0165582639 2 6 -0.0161524717 4 59 0.0125440927 2 1 -0.0124497366 2 36 -0.0114220624 4 68 0.0110965794 3 12 -0.0110081948 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422652352 4 4 60 60 -0.0408973566 3 3 5 5 -0.0253915003 4 4 58 60 -0.0240547261 4 4 60 58 -0.0240547261 2 2 5 5 -0.0221082965 3 3 58 60 -0.0220839376 3 3 60 58 -0.0220839376 2 4 5 60 -0.0202546145 4 2 60 5 -0.0202546145 SCF energy (wfn) = -112.752396478610265 Reference energy (file100) = -112.752396478610819 Opposite-spin MP2 correlation energy = -0.222674689224114 Same-spin MP2 correlation energy = -0.080041749165426 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302716438389540 * MP2 total energy = -113.055112917000358 Opposite-spin CCSD correlation energy = -0.241445159357443 Same-spin CCSD correlation energy = -0.067563110538101 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309008269895544 * CCSD total energy = -113.061404748506362 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.154825375096053 SCF energy (wfn) = -112.752396478610265 Reference energy (file100) = -112.752396478610819 CCSD energy (file100) = -0.309008269895544 Total CCSD energy (file100) = -113.061404748506362 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012834243595669 * CCSD(T) total energy = -113.074238992102039 Psi4 stopped on: Thursday, 06 November 2025 03:31PM Psi4 wall time for execution: 0:00:12.02 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -3.0422188429368274e-16, 4.968669412515428, 0.0, 1.3010828732371804, -3.234762052538974, 0.0, 0.0008185214984328639, -4.967971405297664, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:31:17 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.233831672051 0.000000000000 12.000000000000 O -0.000000000000 4.968669412515 0.000000000000 15.994914619570 Gh(C) 1.301082873237 -3.234762052539 0.000000000000 12.000000000000 Gh(O) 0.000818521498 -4.967971405298 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97098 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59088.62588 B = 1717.46224 C = 1668.95268 [MHz] Nuclear repulsion = 22.128231670361231 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282389 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8023732216E-03. Reciprocal condition number of the overlap matrix is 3.9047356830E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81425380532463 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72288687326262 -9.08633e-01 4.02790e-03 DIIS/ADIIS @RHF iter 2: -112.73150882711529 -8.62195e-03 3.41096e-03 DIIS/ADIIS @RHF iter 3: -112.75202111833838 -2.05123e-02 2.37337e-04 DIIS/ADIIS @RHF iter 4: -112.75215698650211 -1.35868e-04 2.48853e-05 DIIS @RHF iter 5: -112.75215931226218 -2.32576e-06 5.17648e-06 DIIS @RHF iter 6: -112.75215945108305 -1.38821e-07 1.10174e-06 DIIS @RHF iter 7: -112.75215945623107 -5.14802e-09 1.79201e-07 DIIS @RHF iter 8: -112.75215945636074 -1.29674e-10 3.78059e-08 DIIS @RHF iter 9: -112.75215945636666 -5.91172e-12 7.32768e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679067 2Ap -11.381954 3Ap -1.516226 4Ap -0.806561 5Ap -0.632602 1App -0.632555 6Ap -0.556849 Virtual: 7Ap 0.047841 2App 0.072786 8Ap 0.076499 9Ap 0.078306 10Ap 0.100418 3App 0.107814 11Ap 0.113459 12Ap 0.162427 4App 0.166565 13Ap 0.174116 14Ap 0.203880 5App 0.218644 15Ap 0.220967 16Ap 0.234788 6App 0.253682 17Ap 0.254398 18Ap 0.282495 19Ap 0.338529 20Ap 0.404632 7App 0.419197 21Ap 0.443069 8App 0.468609 22Ap 0.499046 23Ap 0.513852 9App 0.539061 24Ap 0.552058 25Ap 0.567872 26Ap 0.595003 10App 0.605658 27Ap 0.616922 11App 0.617711 28Ap 0.690553 29Ap 0.734730 12App 0.749947 30Ap 0.819179 31Ap 0.926474 32Ap 0.964914 13App 1.003304 33Ap 1.030985 34Ap 1.064897 14App 1.065259 35Ap 1.101625 15App 1.206689 36Ap 1.215675 16App 1.259701 37Ap 1.276186 38Ap 1.312740 39Ap 1.380280 40Ap 1.440413 17App 1.442205 41Ap 1.453848 18App 1.657892 19App 1.665304 42Ap 1.676256 43Ap 1.716956 20App 1.960725 44Ap 1.976247 45Ap 2.099081 46Ap 2.143648 47Ap 2.216461 21App 2.237681 48Ap 2.261106 22App 2.356947 49Ap 2.434157 50Ap 2.621095 51Ap 2.982857 23App 3.298431 52Ap 3.308808 24App 3.556235 53Ap 3.563135 54Ap 3.610628 25App 3.671577 55Ap 3.677124 56Ap 4.026811 57Ap 4.480501 26App 4.870968 58Ap 4.882538 27App 5.001159 59Ap 5.008524 60Ap 5.647193 28App 5.836119 61Ap 5.874518 62Ap 7.077070 63Ap 18.277528 64Ap 33.514399 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75215945636666 => Energetics <= Nuclear Repulsion Energy = 22.1282316703612310 One-Electron Energy = -197.3491559965431463 Two-Electron Energy = 62.4687648698152600 Total Energy = -112.7521594563666554 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 : 7.7283875 -7.8130433 -0.0846558 Dipole Y : -59.2644828 59.1523453 -0.1121375 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1405042 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:31:19 2025 Module time: user time = 12.76 seconds = 0.21 minutes system time = 0.35 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 5868.53 seconds = 97.81 minutes system time = 401.92 seconds = 6.70 minutes total time = 823 seconds = 13.72 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813448 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:31:21 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53006522655996 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12823167036123 SCF energy = -112.75215945636666 One-electron energy = -56.41106766983407 Two-electron energy = 24.06074176966623 Reference energy = -112.75215945636656 *** tstop() called on nod13 at Thu Nov 6 15:31:24 2025 Module time: user time = 22.20 seconds = 0.37 minutes system time = 1.71 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 5895.05 seconds = 98.25 minutes system time = 403.76 seconds = 6.73 minutes total time = 828 seconds = 13.80 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.128231670361231 SCF energy (wfn) = -112.752159456366655 Reference energy (file100) = -112.752159456366556 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029708877530640 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302970887753064 0.000e+00 0.000000 0.000000 0.000000 0.145597 1 -0.294475407325145 7.293e-02 0.017554 0.037317 0.037317 0.146833 2 -0.305895707763174 2.890e-02 0.015996 0.033307 0.033307 0.155776 3 -0.309347321103211 1.199e-02 0.019498 0.040650 0.040650 0.163446 4 -0.309098686591535 2.264e-03 0.019863 0.041288 0.041288 0.163660 5 -0.309205363976259 8.739e-04 0.020069 0.041709 0.041709 0.163580 6 -0.309206644570502 1.820e-04 0.020105 0.041783 0.041783 0.163477 7 -0.309206871127731 4.312e-05 0.020110 0.041795 0.041795 0.163456 8 -0.309207223074728 1.460e-05 0.020113 0.041801 0.041801 0.163451 9 -0.309207015946203 4.312e-06 0.020114 0.041803 0.041803 0.163451 10 -0.309206852624706 1.315e-06 0.020114 0.041803 0.041803 0.163450 11 -0.309206889376151 4.960e-07 0.020114 0.041803 0.041803 0.163450 12 -0.309206856844100 1.933e-07 0.020114 0.041803 0.041803 0.163450 13 -0.309206855243969 4.397e-08 0.020114 0.041803 0.041803 0.163450 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308691716 2 5 0.0238107729 2 3 0.0174518456 4 58 0.0167291971 2 6 -0.0159237776 4 59 0.0126570998 2 1 -0.0126091468 2 36 -0.0114221838 4 68 0.0111280017 3 12 -0.0110263498 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421314345 4 4 60 60 -0.0408452527 3 3 5 5 -0.0257161997 4 4 58 60 -0.0241935186 4 4 60 58 -0.0241935186 2 2 5 5 -0.0225122787 3 3 58 60 -0.0221673449 3 3 60 58 -0.0221673449 2 4 5 60 -0.0204254935 4 2 60 5 -0.0204254935 SCF energy (wfn) = -112.752159456366655 Reference energy (file100) = -112.752159456366556 Opposite-spin MP2 correlation energy = -0.222851465191520 Same-spin MP2 correlation energy = -0.080119422561544 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302970887753064 * MP2 total energy = -113.055130344119618 Opposite-spin CCSD correlation energy = -0.241608485433538 Same-spin CCSD correlation energy = -0.067598369810432 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309206855243969 * CCSD total energy = -113.061366311610527 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.128231670361231 SCF energy (wfn) = -112.752159456366655 Reference energy (file100) = -112.752159456366556 CCSD energy (file100) = -0.309206855243969 Total CCSD energy (file100) = -113.061366311610527 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012874095637753 * CCSD(T) total energy = -113.074240407248283 Psi4 stopped on: Thursday, 06 November 2025 03:31PM Psi4 wall time for execution: 0:00:12.57 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0009973382531635682, 4.968320408906546, 0.0, 1.3026950735552696, -3.235111056147856, 0.0, -0.0013883514272949658, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:31:30 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O 0.000997338253 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302695073555 -3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.001388351427 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96557 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58926.27174 B = 1717.31080 C = 1668.67983 [MHz] Nuclear repulsion = 22.135404393738586 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282379 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8041328950E-03. Reciprocal condition number of the overlap matrix is 3.9089069566E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81502967052322 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72299510790613 -9.07965e-01 4.02550e-03 DIIS/ADIIS @RHF iter 2: -112.73163199827840 -8.63689e-03 3.40646e-03 DIIS/ADIIS @RHF iter 3: -112.75208587222023 -2.04539e-02 2.37256e-04 DIIS/ADIIS @RHF iter 4: -112.75222161198455 -1.35740e-04 2.48392e-05 DIIS @RHF iter 5: -112.75222392807693 -2.31609e-06 5.16434e-06 DIIS @RHF iter 6: -112.75222406604284 -1.37966e-07 1.09480e-06 DIIS @RHF iter 7: -112.75222407113736 -5.09452e-09 1.76784e-07 DIIS @RHF iter 8: -112.75222407126395 -1.26590e-10 3.69623e-08 DIIS @RHF iter 9: -112.75222407126962 -5.67013e-12 7.24919e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679057 2Ap -11.381799 3Ap -1.516483 4Ap -0.806592 5Ap -0.632758 1App -0.632711 6Ap -0.556809 Virtual: 7Ap 0.047851 2App 0.072816 8Ap 0.076526 9Ap 0.078299 10Ap 0.100440 3App 0.107825 11Ap 0.113453 12Ap 0.162489 4App 0.166660 13Ap 0.174091 14Ap 0.203862 5App 0.218595 15Ap 0.220955 16Ap 0.234782 6App 0.253676 17Ap 0.254359 18Ap 0.282480 19Ap 0.338517 20Ap 0.404689 7App 0.419211 21Ap 0.442971 8App 0.468611 22Ap 0.499090 23Ap 0.514008 9App 0.539168 24Ap 0.552053 25Ap 0.567800 26Ap 0.595013 10App 0.605693 27Ap 0.616946 11App 0.617618 28Ap 0.690460 29Ap 0.734646 12App 0.749893 30Ap 0.818964 31Ap 0.926870 32Ap 0.964659 13App 1.003035 33Ap 1.030668 34Ap 1.064921 14App 1.065223 35Ap 1.101606 15App 1.206751 36Ap 1.215724 16App 1.259454 37Ap 1.276016 38Ap 1.312509 39Ap 1.380226 40Ap 1.440384 17App 1.442403 41Ap 1.453971 18App 1.658024 19App 1.665445 42Ap 1.676374 43Ap 1.716992 20App 1.960862 44Ap 1.976395 45Ap 2.098460 46Ap 2.143934 47Ap 2.216877 21App 2.237609 48Ap 2.261151 22App 2.357317 49Ap 2.434419 50Ap 2.619203 51Ap 2.983251 23App 3.295626 52Ap 3.306010 24App 3.556204 53Ap 3.562705 54Ap 3.608961 25App 3.671576 55Ap 3.677107 56Ap 4.027305 57Ap 4.479525 26App 4.870757 58Ap 4.882311 27App 5.000833 59Ap 5.008165 60Ap 5.648335 28App 5.834958 61Ap 5.873263 62Ap 7.068154 63Ap 18.276279 64Ap 33.514183 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75222407126962 => Energetics <= Nuclear Repulsion Energy = 22.1354043937385860 One-Electron Energy = -197.3628367670641524 Two-Electron Energy = 62.4752083020559468 Total Energy = -112.7522240712696231 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 : 7.7207545 -7.8050646 -0.0843102 Dipole Y : -59.2687157 59.1572296 -0.1114861 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1397761 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:31:31 2025 Module time: user time = 11.80 seconds = 0.20 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 5954.62 seconds = 99.24 minutes system time = 407.35 seconds = 6.79 minutes total time = 835 seconds = 13.92 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3816081 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:31:33 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53365280826827 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13540439373859 SCF energy = -112.75222407126962 One-electron energy = -56.41724249133403 Two-electron energy = 24.06326683459434 Reference energy = -112.75222407126938 *** tstop() called on nod13 at Thu Nov 6 15:31:36 2025 Module time: user time = 21.74 seconds = 0.36 minutes system time = 1.71 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 5980.53 seconds = 99.68 minutes system time = 409.22 seconds = 6.82 minutes total time = 840 seconds = 14.00 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.135404393738586 SCF energy (wfn) = -112.752224071269623 Reference energy (file100) = -112.752224071269382 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029020699787393 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302902069978739 0.000e+00 0.000000 0.000000 0.000000 0.145553 1 -0.294438622060754 7.286e-02 0.017533 0.037269 0.037269 0.146818 2 -0.305846709200308 2.886e-02 0.015981 0.033273 0.033273 0.155761 3 -0.309293383797855 1.197e-02 0.019478 0.040604 0.040604 0.163423 4 -0.309045176386618 2.261e-03 0.019842 0.041240 0.041240 0.163637 5 -0.309151632365276 8.721e-04 0.020047 0.041660 0.041660 0.163557 6 -0.309152926037337 1.817e-04 0.020083 0.041734 0.041734 0.163454 7 -0.309153151005902 4.305e-05 0.020088 0.041746 0.041746 0.163433 8 -0.309153502397287 1.457e-05 0.020091 0.041752 0.041752 0.163429 9 -0.309153295981998 4.303e-06 0.020092 0.041753 0.041753 0.163428 10 -0.309153133082901 1.313e-06 0.020092 0.041753 0.041753 0.163428 11 -0.309153169732623 4.951e-07 0.020092 0.041753 0.041753 0.163428 12 -0.309153137279787 1.928e-07 0.020092 0.041753 0.041753 0.163428 13 -0.309153135695148 4.388e-08 0.020092 0.041753 0.041753 0.163428 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308422374 2 5 0.0237385736 2 3 0.0174133400 4 58 0.0166834319 2 6 -0.0159742310 4 59 0.0126263916 2 1 -0.0125657446 2 36 -0.0114230707 4 68 0.0111198348 3 12 -0.0110212032 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421663548 4 4 60 60 -0.0408584972 3 3 5 5 -0.0256353984 4 4 58 60 -0.0241568466 4 4 60 58 -0.0241568466 2 2 5 5 -0.0224146294 3 3 58 60 -0.0221450773 3 3 60 58 -0.0221450773 2 4 5 60 -0.0203845521 4 2 60 5 -0.0203845521 SCF energy (wfn) = -112.752224071269623 Reference energy (file100) = -112.752224071269382 Opposite-spin MP2 correlation energy = -0.222803635816638 Same-spin MP2 correlation energy = -0.080098434162101 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302902069978739 * MP2 total energy = -113.055126141248124 Opposite-spin CCSD correlation energy = -0.241564297550550 Same-spin CCSD correlation energy = -0.067588838144598 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309153135695148 * CCSD total energy = -113.061377206964536 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.135404393738586 SCF energy (wfn) = -112.752224071269623 Reference energy (file100) = -112.752224071269382 CCSD energy (file100) = -0.309153135695148 Total CCSD energy (file100) = -113.061377206964536 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012863299938279 * CCSD(T) total energy = -113.074240506902811 Psi4 stopped on: Thursday, 06 November 2025 03:31PM Psi4 wall time for execution: 0:00:12.09 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0009973382531641766, 4.968320408906546, 0.0, 1.3016527031660432, -3.235111056147856, 0.0, 0.0013883514272955743, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:31:42 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000997338253 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301652703166 -3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.001388351427 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97197 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59118.09123 B = 1717.20165 C = 1668.73009 [MHz] Nuclear repulsion = 22.147641574753056 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8015720859E-03. Reciprocal condition number of the overlap matrix is 3.9030831872E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81635278309865 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72317859413042 -9.06826e-01 4.02142e-03 DIIS/ADIIS @RHF iter 2: -112.73184075656864 -8.66216e-03 3.39881e-03 DIIS/ADIIS @RHF iter 3: -112.75219546802205 -2.03547e-02 2.37120e-04 DIIS/ADIIS @RHF iter 4: -112.75233099185773 -1.35524e-04 2.47616e-05 DIIS @RHF iter 5: -112.75233329175499 -2.29990e-06 5.14384e-06 DIIS @RHF iter 6: -112.75233342828429 -1.36529e-07 1.08313e-06 DIIS @RHF iter 7: -112.75233343328946 -5.00518e-09 1.72751e-07 DIIS @RHF iter 8: -112.75233343341148 -1.22014e-10 3.55327e-08 DIIS @RHF iter 9: -112.75233343341687 -5.38591e-12 7.10756e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679040 2Ap -11.381534 3Ap -1.516921 4Ap -0.806646 5Ap -0.633026 1App -0.632979 6Ap -0.556740 Virtual: 7Ap 0.047858 2App 0.072859 8Ap 0.076547 9Ap 0.078296 10Ap 0.100500 3App 0.107858 11Ap 0.113466 12Ap 0.162558 4App 0.166814 13Ap 0.174187 14Ap 0.203914 5App 0.218657 15Ap 0.220979 16Ap 0.234819 6App 0.253687 17Ap 0.254409 18Ap 0.282472 19Ap 0.338516 20Ap 0.404686 7App 0.419246 21Ap 0.443065 8App 0.468614 22Ap 0.499099 23Ap 0.513959 9App 0.539097 24Ap 0.552142 25Ap 0.567898 26Ap 0.595022 10App 0.605710 27Ap 0.616921 11App 0.617804 28Ap 0.690569 29Ap 0.734715 12App 0.749816 30Ap 0.819048 31Ap 0.927564 32Ap 0.964924 13App 1.003315 33Ap 1.031015 34Ap 1.065077 14App 1.065302 35Ap 1.101737 15App 1.206884 36Ap 1.215877 16App 1.259707 37Ap 1.276202 38Ap 1.312707 39Ap 1.380303 40Ap 1.440277 17App 1.442224 41Ap 1.453866 18App 1.658224 19App 1.665794 42Ap 1.676447 43Ap 1.717407 20App 1.961104 44Ap 1.976656 45Ap 2.099292 46Ap 2.145049 47Ap 2.217695 21App 2.237689 48Ap 2.261181 22App 2.356961 49Ap 2.434167 50Ap 2.621127 51Ap 2.984030 23App 3.298451 52Ap 3.308805 24App 3.556176 53Ap 3.563101 54Ap 3.610607 25App 3.671584 55Ap 3.677124 56Ap 4.028258 57Ap 4.480519 26App 4.870978 58Ap 4.882541 27App 5.001176 59Ap 5.008538 60Ap 5.647207 28App 5.836133 61Ap 5.874494 62Ap 7.077084 63Ap 18.277542 64Ap 33.514415 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75233343341687 => Energetics <= Nuclear Repulsion Energy = 22.1476415747530559 One-Electron Energy = -197.3861803215935424 Two-Electron Energy = 62.4862053134236035 Total Energy = -112.7523334334168794 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 : 7.7375389 -7.8210220 -0.0834832 Dipole Y : -59.2677862 59.1572296 -0.1105566 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1385359 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:31:43 2025 Module time: user time = 12.61 seconds = 0.21 minutes system time = 0.36 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 6041.47 seconds = 100.69 minutes system time = 413.59 seconds = 6.89 minutes total time = 847 seconds = 14.12 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3815855 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:31:45 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53977348710592 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14764157475306 SCF energy = -112.75233343341687 One-electron energy = -56.42778022004126 Two-electron energy = 24.06757869897711 Reference energy = -112.75233343341701 *** tstop() called on nod13 at Thu Nov 6 15:31:49 2025 Module time: user time = 23.02 seconds = 0.38 minutes system time = 2.32 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6068.72 seconds = 101.15 minutes system time = 416.05 seconds = 6.93 minutes total time = 853 seconds = 14.22 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.147641574753056 SCF energy (wfn) = -112.752333433416865 Reference energy (file100) = -112.752333433417007 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027852055347287 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302785205534729 0.000e+00 0.000000 0.000000 0.000000 0.145478 1 -0.294376278862305 7.274e-02 0.017497 0.037189 0.037189 0.146792 2 -0.305763595777285 2.879e-02 0.015955 0.033214 0.033214 0.155734 3 -0.309201863042669 1.195e-02 0.019443 0.040525 0.040525 0.163385 4 -0.308954378239972 2.255e-03 0.019806 0.041158 0.041158 0.163597 5 -0.309060458207496 8.692e-04 0.020011 0.041576 0.041576 0.163518 6 -0.309061774260070 1.812e-04 0.020046 0.041649 0.041649 0.163416 7 -0.309061996195130 4.294e-05 0.020051 0.041661 0.041661 0.163395 8 -0.309062346748207 1.454e-05 0.020054 0.041667 0.041667 0.163391 9 -0.309062141669549 4.288e-06 0.020055 0.041669 0.041669 0.163390 10 -0.309061979395763 1.309e-06 0.020055 0.041669 0.041669 0.163390 11 -0.309062015883095 4.935e-07 0.020055 0.041669 0.041669 0.163390 12 -0.309061983545572 1.920e-07 0.020055 0.041669 0.041669 0.163390 13 -0.309061981982709 4.373e-08 0.020055 0.041669 0.041669 0.163390 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307980626 2 5 0.0236012602 2 3 0.0173536054 4 58 0.0166036894 2 6 -0.0161009754 4 59 0.0125746528 2 1 -0.0124927011 2 36 -0.0114212818 4 68 0.0111047392 3 12 -0.0110133206 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422309656 4 4 60 60 -0.0408848970 3 3 5 5 -0.0254766629 4 4 58 60 -0.0240915239 4 4 60 58 -0.0240915239 2 2 5 5 -0.0222099876 3 3 58 60 -0.0221063500 3 3 60 58 -0.0221063500 2 4 5 60 -0.0202979863 4 2 60 5 -0.0202979863 SCF energy (wfn) = -112.752333433416865 Reference energy (file100) = -112.752333433417007 Opposite-spin MP2 correlation energy = -0.222722489747319 Same-spin MP2 correlation energy = -0.080062715787410 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302785205534729 * MP2 total energy = -113.055118638951740 Opposite-spin CCSD correlation energy = -0.241489341843879 Same-spin CCSD correlation energy = -0.067572640138830 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309061981982709 * CCSD total energy = -113.061395415399716 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.147641574753056 SCF energy (wfn) = -112.752333433416865 Reference energy (file100) = -112.752333433417007 CCSD energy (file100) = -0.309061981982709 Total CCSD energy (file100) = -113.061395415399716 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012845012520329 * CCSD(T) total energy = -113.074240427920046 Psi4 stopped on: Thursday, 06 November 2025 03:31PM Psi4 wall time for execution: 0:00:11.68 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.96931774715971, 0.0, 1.3032649034841324, -3.2356808860767186, 0.0, -0.0008185214984322554, -4.968890238835409, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:31:53 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.969317747160 0.000000000000 15.994914619570 Gh(C) 1.303264903484 -3.235680886077 0.000000000000 12.000000000000 Gh(O) -0.000818521498 -4.968890238835 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96623 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 58946.07188 B = 1716.78573 C = 1668.19993 [MHz] Nuclear repulsion = 22.133381021266278 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282362 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8043351042E-03. Reciprocal condition number of the overlap matrix is 3.9096833807E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81481082958642 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72296460737739 -9.08154e-01 4.02618e-03 DIIS/ADIIS @RHF iter 2: -112.73159728884958 -8.63268e-03 3.40773e-03 DIIS/ADIIS @RHF iter 3: -112.75206761828674 -2.04703e-02 2.37279e-04 DIIS/ADIIS @RHF iter 4: -112.75220339408114 -1.35776e-04 2.48521e-05 DIIS @RHF iter 5: -112.75220571288109 -2.31880e-06 5.16775e-06 DIIS @RHF iter 6: -112.75220585108664 -1.38206e-07 1.09675e-06 DIIS @RHF iter 7: -112.75220585619623 -5.10958e-09 1.77461e-07 DIIS @RHF iter 8: -112.75220585632380 -1.27571e-10 3.71985e-08 DIIS @RHF iter 9: -112.75220585632928 -5.48539e-12 7.27020e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679060 2Ap -11.381842 3Ap -1.516411 4Ap -0.806584 5Ap -0.632714 1App -0.632667 6Ap -0.556820 Virtual: 7Ap 0.047850 2App 0.072807 8Ap 0.076517 9Ap 0.078298 10Ap 0.100433 3App 0.107821 11Ap 0.113450 12Ap 0.162475 4App 0.166633 13Ap 0.174094 14Ap 0.203852 5App 0.218596 15Ap 0.220940 16Ap 0.234791 6App 0.253680 17Ap 0.254366 18Ap 0.282475 19Ap 0.338525 20Ap 0.404676 7App 0.419223 21Ap 0.442961 8App 0.468604 22Ap 0.499062 23Ap 0.513961 9App 0.539122 24Ap 0.552035 25Ap 0.567817 26Ap 0.595011 10App 0.605676 27Ap 0.616918 11App 0.617629 28Ap 0.690472 29Ap 0.734659 12App 0.749902 30Ap 0.818901 31Ap 0.926760 32Ap 0.964626 13App 1.003029 33Ap 1.030641 34Ap 1.064888 14App 1.065212 35Ap 1.101574 15App 1.206734 36Ap 1.215698 16App 1.259442 37Ap 1.276014 38Ap 1.312464 39Ap 1.380227 40Ap 1.440391 17App 1.442402 41Ap 1.453962 18App 1.657975 19App 1.665398 42Ap 1.676301 43Ap 1.716974 20App 1.960820 44Ap 1.976323 45Ap 2.098381 46Ap 2.143778 47Ap 2.216753 21App 2.237605 48Ap 2.261149 22App 2.357314 49Ap 2.434378 50Ap 2.619190 51Ap 2.983121 23App 3.295626 52Ap 3.305996 24App 3.556205 53Ap 3.562716 54Ap 3.608901 25App 3.671577 55Ap 3.677111 56Ap 4.027151 57Ap 4.479525 26App 4.870754 58Ap 4.882303 27App 5.000833 59Ap 5.008163 60Ap 5.648336 28App 5.834955 61Ap 5.873235 62Ap 7.068150 63Ap 18.276276 64Ap 33.514181 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75220585632928 => Energetics <= Nuclear Repulsion Energy = 22.1333810212662776 One-Electron Energy = -197.3589772530773985 Two-Electron Energy = 62.4733903754818414 Total Energy = -112.7522058563292831 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 : 7.7286823 -7.8130433 -0.0843610 Dipole Y : -59.2769130 59.1652083 -0.1117046 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1399811 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:31:55 2025 Module time: user time = 12.11 seconds = 0.20 minutes system time = 0.25 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6120.83 seconds = 102.01 minutes system time = 419.50 seconds = 6.99 minutes total time = 859 seconds = 14.32 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3812717 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:31:57 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53264078015729 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13338102126628 SCF energy = -112.75220585632928 One-electron energy = -56.41550032304733 Two-electron energy = 24.06255422560916 Reference energy = -112.75220585632918 *** tstop() called on nod13 at Thu Nov 6 15:32:01 2025 Module time: user time = 23.83 seconds = 0.40 minutes system time = 1.96 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6148.95 seconds = 102.48 minutes system time = 421.62 seconds = 7.03 minutes total time = 865 seconds = 14.42 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.133381021266278 SCF energy (wfn) = -112.752205856329283 Reference energy (file100) = -112.752205856329184 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029213793302531 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302921379330253 0.000e+00 0.000000 0.000000 0.000000 0.145565 1 -0.294448906612303 7.288e-02 0.017539 0.037283 0.037283 0.146822 2 -0.305860434313300 2.887e-02 0.015985 0.033283 0.033283 0.155765 3 -0.309308499664197 1.198e-02 0.019484 0.040617 0.040617 0.163429 4 -0.309060172313840 2.262e-03 0.019848 0.041254 0.041254 0.163643 5 -0.309166690780515 8.726e-04 0.020054 0.041674 0.041674 0.163563 6 -0.309167980639426 1.818e-04 0.020089 0.041748 0.041748 0.163461 7 -0.309168206128660 4.307e-05 0.020095 0.041760 0.041760 0.163440 8 -0.309168557657970 1.458e-05 0.020097 0.041766 0.041766 0.163435 9 -0.309168351025045 4.305e-06 0.020098 0.041767 0.041767 0.163434 10 -0.309168188019148 1.313e-06 0.020098 0.041767 0.041767 0.163434 11 -0.309168224696036 4.953e-07 0.020098 0.041767 0.041767 0.163434 12 -0.309168192223402 1.930e-07 0.020098 0.041767 0.041767 0.163434 13 -0.309168190634650 4.391e-08 0.020098 0.041767 0.041767 0.163434 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308501615 2 5 0.0237651548 2 3 0.0174205574 4 58 0.0166963350 2 6 -0.0159535863 4 59 0.0126345401 2 1 -0.0125801884 2 36 -0.0114225731 4 68 0.0111225039 3 12 -0.0110229122 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421575052 4 4 60 60 -0.0408557323 3 3 5 5 -0.0256705260 4 4 58 60 -0.0241673505 4 4 60 58 -0.0241673505 2 2 5 5 -0.0224537242 3 3 58 60 -0.0221516850 3 3 60 58 -0.0221516850 2 4 5 60 -0.0204017084 4 2 60 5 -0.0204017084 SCF energy (wfn) = -112.752205856329283 Reference energy (file100) = -112.752205856329184 Opposite-spin MP2 correlation energy = -0.222817038179287 Same-spin MP2 correlation energy = -0.080104341150966 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302921379330253 * MP2 total energy = -113.055127235659441 Opposite-spin CCSD correlation energy = -0.241576675714152 Same-spin CCSD correlation energy = -0.067591514920498 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309168190634650 * CCSD total energy = -113.061374046963834 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.133381021266278 SCF energy (wfn) = -112.752205856329283 Reference energy (file100) = -112.752205856329184 CCSD energy (file100) = -0.309168190634650 Total CCSD energy (file100) = -113.061374046963834 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012866328712172 * CCSD(T) total energy = -113.074240375675998 Psi4 stopped on: Thursday, 06 November 2025 03:32PM Psi4 wall time for execution: 0:00:12.67 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.967323070653382, 0.0, 1.3010828732371804, -3.2345412262189934, 0.0, 0.0008185214984328639, -4.967750578977683, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:32:06 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.967323070653 0.000000000000 15.994914619570 Gh(C) 1.301082873237 -3.234541226219 0.000000000000 12.000000000000 Gh(O) 0.000818521498 -4.967750578978 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97130 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59098.17355 B = 1717.72698 C = 1669.21029 [MHz] Nuclear repulsion = 22.149668861085168 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282393 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8013704852E-03. Reciprocal condition number of the overlap matrix is 3.9023086108E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81657190856420 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72320872811233 -9.06637e-01 4.02074e-03 DIIS/ADIIS @RHF iter 2: -112.73187505895859 -8.66633e-03 3.39755e-03 DIIS/ADIIS @RHF iter 3: -112.75221341055324 -2.03384e-02 2.37097e-04 DIIS/ADIIS @RHF iter 4: -112.75234889860221 -1.35488e-04 2.47488e-05 DIIS @RHF iter 5: -112.75235119583522 -2.29723e-06 5.14045e-06 DIIS @RHF iter 6: -112.75235133212800 -1.36293e-07 1.08121e-06 DIIS @RHF iter 7: -112.75235133711877 -4.99077e-09 1.72095e-07 DIIS @RHF iter 8: -112.75235133724017 -1.21403e-10 3.52978e-08 DIIS @RHF iter 9: -112.75235133724541 -5.24381e-12 7.08361e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679037 2Ap -11.381490 3Ap -1.516994 4Ap -0.806655 5Ap -0.633070 1App -0.633023 6Ap -0.556729 Virtual: 7Ap 0.047859 2App 0.072868 8Ap 0.076556 9Ap 0.078297 10Ap 0.100507 3App 0.107861 11Ap 0.113469 12Ap 0.162571 4App 0.166841 13Ap 0.174184 14Ap 0.203924 5App 0.218657 15Ap 0.220994 16Ap 0.234810 6App 0.253682 17Ap 0.254402 18Ap 0.282477 19Ap 0.338508 20Ap 0.404699 7App 0.419234 21Ap 0.443076 8App 0.468621 22Ap 0.499127 23Ap 0.514006 9App 0.539143 24Ap 0.552160 25Ap 0.567881 26Ap 0.595024 10App 0.605728 27Ap 0.616949 11App 0.617793 28Ap 0.690558 29Ap 0.734702 12App 0.749807 30Ap 0.819112 31Ap 0.927674 32Ap 0.964957 13App 1.003321 33Ap 1.031041 34Ap 1.065110 14App 1.065313 35Ap 1.101769 15App 1.206901 36Ap 1.215904 16App 1.259719 37Ap 1.276204 38Ap 1.312753 39Ap 1.380302 40Ap 1.440269 17App 1.442225 41Ap 1.453875 18App 1.658273 19App 1.665841 42Ap 1.676520 43Ap 1.717426 20App 1.961145 44Ap 1.976727 45Ap 2.099372 46Ap 2.145205 47Ap 2.217821 21App 2.237693 48Ap 2.261183 22App 2.356963 49Ap 2.434209 50Ap 2.621140 51Ap 2.984160 23App 3.298451 52Ap 3.308818 24App 3.556175 53Ap 3.563090 54Ap 3.610666 25App 3.671584 55Ap 3.677119 56Ap 4.028412 57Ap 4.480520 26App 4.870982 58Ap 4.882549 27App 5.001176 59Ap 5.008541 60Ap 5.647206 28App 5.836136 61Ap 5.874523 62Ap 7.077088 63Ap 18.277546 64Ap 33.514417 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75235133724541 => Energetics <= Nuclear Repulsion Energy = 22.1496688610851677 One-Electron Energy = -197.3900467323647092 Two-Electron Energy = 62.4880265340341339 Total Energy = -112.7523513372454147 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 : 7.7296117 -7.8130433 -0.0834316 Dipole Y : -59.2595895 59.1492509 -0.1103386 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1383309 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:32:08 2025 Module time: user time = 11.71 seconds = 0.20 minutes system time = 0.27 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6209.53 seconds = 103.49 minutes system time = 425.54 seconds = 7.09 minutes total time = 872 seconds = 14.53 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813724 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:32:09 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54078747434362 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14966886108517 SCF energy = -112.75235133724541 One-electron energy = -56.42952522613488 Two-electron energy = 24.06829250214803 Reference energy = -112.75235133724530 *** tstop() called on nod13 at Thu Nov 6 15:32:13 2025 Module time: user time = 23.31 seconds = 0.39 minutes system time = 1.93 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6236.99 seconds = 103.95 minutes system time = 427.63 seconds = 7.13 minutes total time = 877 seconds = 14.62 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.149668861085168 SCF energy (wfn) = -112.752351337245415 Reference energy (file100) = -112.752351337245301 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027658912066704 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302765891206670 0.000e+00 0.000000 0.000000 0.000000 0.145465 1 -0.294365974314400 7.272e-02 0.017491 0.037176 0.037176 0.146788 2 -0.305749859476067 2.878e-02 0.015951 0.033204 0.033204 0.155730 3 -0.309186736537069 1.194e-02 0.019438 0.040512 0.040512 0.163378 4 -0.308939371638597 2.254e-03 0.019800 0.041145 0.041145 0.163591 5 -0.309045389321340 8.687e-04 0.020004 0.041562 0.041562 0.163512 6 -0.309046709126229 1.811e-04 0.020040 0.041635 0.041635 0.163410 7 -0.309046930540996 4.292e-05 0.020045 0.041647 0.041647 0.163389 8 -0.309047280955587 1.453e-05 0.020048 0.041653 0.041653 0.163384 9 -0.309047076092842 4.286e-06 0.020049 0.041655 0.041655 0.163384 10 -0.309046913925143 1.308e-06 0.020049 0.041655 0.041655 0.163384 11 -0.309046950385278 4.933e-07 0.020049 0.041655 0.041655 0.163384 12 -0.309046918067582 1.919e-07 0.020049 0.041655 0.041655 0.163384 13 -0.309046916508789 4.371e-08 0.020049 0.041655 0.041655 0.163384 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307900909 2 5 0.0235743403 2 3 0.0173463710 4 58 0.0165908454 2 6 -0.0161215863 4 59 0.0125665268 2 1 -0.0124782348 2 36 -0.0114217523 4 68 0.0111020691 3 12 -0.0110116156 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422396879 4 4 60 60 -0.0408875013 3 3 5 5 -0.0254408423 4 4 58 60 -0.0240809849 4 4 60 58 -0.0240809849 2 2 5 5 -0.0221703192 3 3 58 60 -0.0220997063 3 3 60 58 -0.0220997063 2 4 5 60 -0.0202804116 4 2 60 5 -0.0202804116 SCF energy (wfn) = -112.752351337245415 Reference energy (file100) = -112.752351337245301 Opposite-spin MP2 correlation energy = -0.222709082607824 Same-spin MP2 correlation energy = -0.080056808598846 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302765891206670 * MP2 total energy = -113.055117228451977 Opposite-spin CCSD correlation energy = -0.241476954855681 Same-spin CCSD correlation energy = -0.067569961653107 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309046916508789 * CCSD total energy = -113.061398253754092 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.149668861085168 SCF energy (wfn) = -112.752351337245415 Reference energy (file100) = -112.752351337245301 CCSD energy (file100) = -0.309046916508789 Total CCSD energy (file100) = -113.061398253754092 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012841986848163 * CCSD(T) total energy = -113.074240240602251 Psi4 stopped on: Thursday, 06 November 2025 03:32PM Psi4 wall time for execution: 0:00:11.77 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, -0.0003490036088818941, 4.968320408906546, 0.0, 1.3018248847517748, -3.23402004102438, 0.0, -0.0003490036088812857, -4.969138930404979, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:32:18 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.300894504264 3.235111056148 0.000000000000 12.000000000000 O -0.000349003609 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301824884752 -3.234020041024 0.000000000000 12.000000000000 Gh(O) -0.000349003609 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97096 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59087.79567 B = 1717.20961 C = 1668.71346 [MHz] Nuclear repulsion = 22.151513332283756 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8026542060E-03. Reciprocal condition number of the overlap matrix is 3.9055292029E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81677125670842 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72323624408564 -9.06465e-01 4.02013e-03 DIIS/ADIIS @RHF iter 2: -112.73190634988057 -8.67011e-03 3.39640e-03 DIIS/ADIIS @RHF iter 3: -112.75222982376869 -2.03235e-02 2.37077e-04 DIIS/ADIIS @RHF iter 4: -112.75236527977665 -1.35456e-04 2.47373e-05 DIIS @RHF iter 5: -112.75236757460998 -2.29483e-06 5.13739e-06 DIIS @RHF iter 6: -112.75236771068946 -1.36079e-07 1.07948e-06 DIIS @RHF iter 7: -112.75236771566654 -4.97708e-09 1.71498e-07 DIIS @RHF iter 8: -112.75236771578764 -1.21105e-10 3.50829e-08 DIIS @RHF iter 9: -112.75236771579259 -4.94538e-12 7.06057e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679034 2Ap -11.381450 3Ap -1.517060 4Ap -0.806663 5Ap -0.633110 1App -0.633063 6Ap -0.556718 Virtual: 7Ap 0.047869 2App 0.072877 8Ap 0.076553 9Ap 0.078293 10Ap 0.100536 3App 0.107885 11Ap 0.113474 12Ap 0.162569 4App 0.166862 13Ap 0.174230 14Ap 0.203899 5App 0.218631 15Ap 0.220961 16Ap 0.234841 6App 0.253694 17Ap 0.254421 18Ap 0.282471 19Ap 0.338511 20Ap 0.404701 7App 0.419257 21Ap 0.443037 8App 0.468649 22Ap 0.499117 23Ap 0.513931 9App 0.539110 24Ap 0.552170 25Ap 0.567944 26Ap 0.595039 10App 0.605718 27Ap 0.616923 11App 0.617859 28Ap 0.690626 29Ap 0.734732 12App 0.749793 30Ap 0.819091 31Ap 0.927787 32Ap 0.964633 13App 1.003007 33Ap 1.030804 34Ap 1.065095 14App 1.065319 35Ap 1.101753 15App 1.206925 36Ap 1.215909 16App 1.259460 37Ap 1.275997 38Ap 1.312625 39Ap 1.380227 40Ap 1.440261 17App 1.442452 41Ap 1.454043 18App 1.658290 19App 1.665909 42Ap 1.676482 43Ap 1.717579 20App 1.961181 44Ap 1.976707 45Ap 2.098527 46Ap 2.145283 47Ap 2.217959 21App 2.237618 48Ap 2.261175 22App 2.357413 49Ap 2.434561 50Ap 2.618963 51Ap 2.984255 23App 3.295183 52Ap 3.305641 24App 3.556173 53Ap 3.562702 54Ap 3.608692 25App 3.671587 55Ap 3.677128 56Ap 4.028548 57Ap 4.479392 26App 4.870750 58Ap 4.882291 27App 5.000804 59Ap 5.008135 60Ap 5.648546 28App 5.834815 61Ap 5.873246 62Ap 7.066733 63Ap 18.276107 64Ap 33.514170 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75236771579259 => Energetics <= Nuclear Repulsion Energy = 22.1515133322837556 One-Electron Energy = -197.3935659366960635 Two-Electron Energy = 62.4896848886197276 Total Energy = -112.7523677157925874 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 : 7.7249370 -7.8081591 -0.0832220 Dipole Y : -59.2674922 59.1572296 -0.1102626 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1381440 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:32:19 2025 Module time: user time = 11.66 seconds = 0.19 minutes system time = 0.30 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 6293.09 seconds = 104.88 minutes system time = 431.21 seconds = 7.19 minutes total time = 883 seconds = 14.72 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760690 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:32:21 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54171002683603 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15151333228376 SCF energy = -112.75236771579259 One-electron energy = -56.43111419927703 Two-electron energy = 24.06894317803671 Reference energy = -112.75236771579260 *** tstop() called on nod13 at Thu Nov 6 15:32:25 2025 Module time: user time = 21.93 seconds = 0.37 minutes system time = 1.95 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6319.18 seconds = 105.32 minutes system time = 433.34 seconds = 7.22 minutes total time = 889 seconds = 14.82 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.151513332283756 SCF energy (wfn) = -112.752367715792587 Reference energy (file100) = -112.752367715792602 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027483477613433 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302748347761343 0.000e+00 0.000000 0.000000 0.000000 0.145454 1 -0.294356632223150 7.270e-02 0.017486 0.037164 0.037164 0.146784 2 -0.305737395835830 2.877e-02 0.015947 0.033195 0.033195 0.155726 3 -0.309173007625112 1.194e-02 0.019433 0.040500 0.040500 0.163372 4 -0.308925750592667 2.253e-03 0.019794 0.041132 0.041132 0.163585 5 -0.309031711984280 8.682e-04 0.019999 0.041549 0.041549 0.163506 6 -0.309033035114451 1.810e-04 0.020034 0.041622 0.041622 0.163404 7 -0.309033256032053 4.290e-05 0.020040 0.041634 0.041634 0.163383 8 -0.309033606338735 1.453e-05 0.020042 0.041640 0.041640 0.163379 9 -0.309033401708831 4.284e-06 0.020043 0.041642 0.041642 0.163378 10 -0.309033239613352 1.308e-06 0.020043 0.041642 0.041642 0.163378 11 -0.309033276051667 4.931e-07 0.020043 0.041642 0.041642 0.163378 12 -0.309033243744545 1.918e-07 0.020043 0.041642 0.041642 0.163378 13 -0.309033242187450 4.369e-08 0.020043 0.041642 0.041642 0.163378 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307841070 2 5 0.0235520336 2 3 0.0173363816 4 58 0.0165812030 2 6 -0.0161398509 4 59 0.0125548397 2 1 -0.0124708139 2 36 -0.0114227273 4 68 0.0110998763 3 12 -0.0110106657 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422514113 4 4 60 60 -0.0408931259 3 3 5 5 -0.0254144903 4 4 58 60 -0.0240747263 4 4 60 58 -0.0240747263 2 2 5 5 -0.0221333128 3 3 58 60 -0.0220976972 3 3 60 58 -0.0220976972 2 4 5 60 -0.0202649608 4 2 60 5 -0.0202649608 SCF energy (wfn) = -112.752367715792587 Reference energy (file100) = -112.752367715792602 Opposite-spin MP2 correlation energy = -0.222696910136471 Same-spin MP2 correlation energy = -0.080051437624873 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302748347761343 * MP2 total energy = -113.055116063553939 Opposite-spin CCSD correlation energy = -0.241465713560740 Same-spin CCSD correlation energy = -0.067567528626710 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309033242187450 * CCSD total energy = -113.061400957980055 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.151513332283756 SCF energy (wfn) = -112.752367715792587 Reference energy (file100) = -112.752367715792602 CCSD energy (file100) = -0.309033242187450 Total CCSD energy (file100) = -113.061400957980055 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012839251037063 * CCSD(T) total energy = -113.074240209017120 Psi4 stopped on: Thursday, 06 November 2025 03:32PM Psi4 wall time for execution: 0:00:11.81 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, 0.0003490036088812857, 4.968320408906546, 0.0, 1.302522891969538, -3.236202071271332, 0.0, 0.0003490036088818941, -4.967501887408114, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:32:30 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.303453272457 3.235111056148 0.000000000000 12.000000000000 O 0.000349003609 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302522891970 -3.236202071271 0.000000000000 12.000000000000 Gh(O) 0.000349003609 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96657 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58956.42361 B = 1717.30282 C = 1668.69646 [MHz] Nuclear repulsion = 22.131533279529762 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282381 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8030451187E-03. Reciprocal condition number of the overlap matrix is 3.9064481288E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81461096714189 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72293655035539 -9.08326e-01 4.02679e-03 DIIS/ADIIS @RHF iter 2: -112.73156539383183 -8.62884e-03 3.40889e-03 DIIS/ADIIS @RHF iter 3: -112.75205077497269 -2.04854e-02 2.37299e-04 DIIS/ADIIS @RHF iter 4: -112.75218658323013 -1.35808e-04 2.48639e-05 DIIS @RHF iter 5: -112.75218890449068 -2.32126e-06 5.17085e-06 DIIS @RHF iter 6: -112.75218904291478 -1.38424e-07 1.09853e-06 DIIS @RHF iter 7: -112.75218904803785 -5.12307e-09 1.78083e-07 DIIS @RHF iter 8: -112.75218904816595 -1.28097e-10 3.74157e-08 DIIS @RHF iter 9: -112.75218904817160 -5.65592e-12 7.28988e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679063 2Ap -11.381882 3Ap -1.516345 4Ap -0.806576 5Ap -0.632674 1App -0.632627 6Ap -0.556831 Virtual: 7Ap 0.047840 2App 0.072798 8Ap 0.076520 9Ap 0.078302 10Ap 0.100404 3App 0.107797 11Ap 0.113445 12Ap 0.162477 4App 0.166612 13Ap 0.174048 14Ap 0.203877 5App 0.218621 15Ap 0.220972 16Ap 0.234760 6App 0.253669 17Ap 0.254347 18Ap 0.282481 19Ap 0.338522 20Ap 0.404674 7App 0.419200 21Ap 0.442999 8App 0.468575 22Ap 0.499070 23Ap 0.514037 9App 0.539155 24Ap 0.552024 25Ap 0.567755 26Ap 0.594995 10App 0.605685 27Ap 0.616945 11App 0.617563 28Ap 0.690404 29Ap 0.734629 12App 0.749917 30Ap 0.818921 31Ap 0.926646 32Ap 0.964951 13App 1.003344 33Ap 1.030878 34Ap 1.064905 14App 1.065206 35Ap 1.101590 15App 1.206710 36Ap 1.215693 16App 1.259701 37Ap 1.276221 38Ap 1.312592 39Ap 1.380302 40Ap 1.440399 17App 1.442175 41Ap 1.453794 18App 1.657956 19App 1.665332 42Ap 1.676339 43Ap 1.716820 20App 1.960785 44Ap 1.976343 45Ap 2.099222 46Ap 2.143703 47Ap 2.216615 21App 2.237680 48Ap 2.261158 22App 2.356865 49Ap 2.434024 50Ap 2.621371 51Ap 2.983027 23App 3.298896 52Ap 3.309177 24App 3.556207 53Ap 3.563102 54Ap 3.610879 25App 3.671574 55Ap 3.677103 56Ap 4.027015 57Ap 4.480655 26App 4.870985 58Ap 4.882562 27App 5.001205 59Ap 5.008569 60Ap 5.646993 28App 5.836277 61Ap 5.874513 62Ap 7.078513 63Ap 18.277717 64Ap 33.514429 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75218904817160 => Energetics <= Nuclear Repulsion Energy = 22.1315332795297621 One-Electron Energy = -197.3554511558681668 Two-Electron Energy = 62.4717288281668246 Total Energy = -112.7521890481716014 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 : 7.7333553 -7.8179276 -0.0845723 Dipole Y : -59.2690098 59.1572296 -0.1117802 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1401687 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:32:31 2025 Module time: user time = 12.34 seconds = 0.21 minutes system time = 0.27 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 6377.08 seconds = 106.28 minutes system time = 437.18 seconds = 7.29 minutes total time = 895 seconds = 14.92 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760790 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:32:33 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53171659364095 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13153327952976 SCF energy = -112.75218904817160 One-electron energy = -56.41390792253500 Two-electron energy = 24.06190218847469 Reference energy = -112.75218904817149 *** tstop() called on nod13 at Thu Nov 6 15:32:37 2025 Module time: user time = 23.38 seconds = 0.39 minutes system time = 1.88 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6404.80 seconds = 106.75 minutes system time = 439.24 seconds = 7.32 minutes total time = 901 seconds = 15.02 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.131533279529762 SCF energy (wfn) = -112.752189048171601 Reference energy (file100) = -112.752189048171488 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029389915425377 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302938991542538 0.000e+00 0.000000 0.000000 0.000000 0.145576 1 -0.294458265340393 7.290e-02 0.017544 0.037295 0.037295 0.146826 2 -0.305872938059145 2.888e-02 0.015989 0.033292 0.033292 0.155769 3 -0.309322274672624 1.198e-02 0.019489 0.040629 0.040629 0.163435 4 -0.309073838956482 2.262e-03 0.019853 0.041266 0.041266 0.163649 5 -0.309180414190204 8.731e-04 0.020059 0.041686 0.041686 0.163569 6 -0.309181700638689 1.819e-04 0.020095 0.041760 0.041760 0.163466 7 -0.309181926628161 4.308e-05 0.020100 0.041772 0.041772 0.163446 8 -0.309182278264916 1.458e-05 0.020103 0.041778 0.041778 0.163441 9 -0.309182071396160 4.307e-06 0.020104 0.041780 0.041780 0.163440 10 -0.309181908316931 1.314e-06 0.020104 0.041780 0.041780 0.163440 11 -0.309181945015675 4.955e-07 0.020104 0.041780 0.041780 0.163440 12 -0.309181912532473 1.931e-07 0.020104 0.041780 0.041780 0.163440 13 -0.309181910941975 4.392e-08 0.020104 0.041780 0.041780 0.163440 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308561345 2 5 0.0237880446 2 3 0.0174305281 4 58 0.0167061027 2 6 -0.0159339059 4 59 0.0126462589 2 1 -0.0125879034 2 36 -0.0114214409 4 68 0.0111247057 3 12 -0.0110238693 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421456553 4 4 60 60 -0.0408499865 3 3 5 5 -0.0256978927 4 4 58 60 -0.0241736524 4 4 60 58 -0.0241736524 2 2 5 5 -0.0224920306 3 3 58 60 -0.0221537124 3 3 60 58 -0.0221537124 2 4 5 60 -0.0204175750 4 2 60 5 -0.0204175750 SCF energy (wfn) = -112.752189048171601 Reference energy (file100) = -112.752189048171488 Opposite-spin MP2 correlation energy = -0.222829256911923 Same-spin MP2 correlation energy = -0.080109734630615 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302938991542538 * MP2 total energy = -113.055128039714020 Opposite-spin CCSD correlation energy = -0.241587954664691 Same-spin CCSD correlation energy = -0.067593956277284 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309181910941975 * CCSD total energy = -113.061370959113461 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.131533279529762 SCF energy (wfn) = -112.752189048171601 Reference energy (file100) = -112.752189048171488 CCSD energy (file100) = -0.309181910941975 Total CCSD energy (file100) = -113.061370959113461 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012869079811028 * CCSD(T) total energy = -113.074240038924486 Psi4 stopped on: Thursday, 06 November 2025 03:32PM Psi4 wall time for execution: 0:00:12.27 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, -3.0422188429368274e-16, 4.967971405297664, 0.0, 1.3021738883606564, -3.2343690446332616, 0.0, 3.0422188429368274e-16, -4.969487934013861, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:32:42 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.236390440244 0.000000000000 12.000000000000 O -0.000000000000 4.967971405298 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.234369044633 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.969487934014 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96876 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59021.99257 B = 1716.97555 C = 1668.43990 [MHz] Nuclear repulsion = 22.154825375096053 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282369 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8030732648E-03. Reciprocal condition number of the overlap matrix is 3.9066708616E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81712917702602 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72328502507001 -9.06156e-01 4.01903e-03 DIIS/ADIIS @RHF iter 2: -112.73196191481983 -8.67689e-03 3.39434e-03 DIIS/ADIIS @RHF iter 3: -112.75225873200895 -2.02968e-02 2.37039e-04 DIIS/ADIIS @RHF iter 4: -112.75239412900964 -1.35397e-04 2.47164e-05 DIIS @RHF iter 5: -112.75239641947471 -2.29047e-06 5.13181e-06 DIIS @RHF iter 6: -112.75239655516647 -1.35692e-07 1.07636e-06 DIIS @RHF iter 7: -112.75239656012009 -4.95362e-09 1.70436e-07 DIIS @RHF iter 8: -112.75239656024013 -1.20039e-10 3.46973e-08 DIIS @RHF iter 9: -112.75239656024483 -4.70379e-12 7.01614e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679029 2Ap -11.381379 3Ap -1.517178 4Ap -0.806678 5Ap -0.633183 1App -0.633136 6Ap -0.556700 Virtual: 7Ap 0.047867 2App 0.072890 8Ap 0.076573 9Ap 0.078292 10Ap 0.100533 3App 0.107878 11Ap 0.113465 12Ap 0.162610 4App 0.166908 13Ap 0.174187 14Ap 0.203905 5App 0.218626 15Ap 0.220973 16Ap 0.234816 6App 0.253680 17Ap 0.254404 18Ap 0.282460 19Ap 0.338504 20Ap 0.404721 7App 0.419265 21Ap 0.443005 8App 0.468635 22Ap 0.499142 23Ap 0.514053 9App 0.539169 24Ap 0.552140 25Ap 0.567857 26Ap 0.595022 10App 0.605726 27Ap 0.616943 11App 0.617771 28Ap 0.690513 29Ap 0.734671 12App 0.749769 30Ap 0.818962 31Ap 0.927961 32Ap 0.964625 13App 1.003007 33Ap 1.030796 34Ap 1.065066 14App 1.065302 35Ap 1.101758 15App 1.206950 36Ap 1.215937 16App 1.259435 37Ap 1.275990 38Ap 1.312537 39Ap 1.380231 40Ap 1.440236 17App 1.442453 41Ap 1.453996 18App 1.658356 19App 1.665956 42Ap 1.676576 43Ap 1.717480 20App 1.961243 44Ap 1.976795 45Ap 2.098589 46Ap 2.145428 47Ap 2.218127 21App 2.237597 48Ap 2.261156 22App 2.357402 49Ap 2.434474 50Ap 2.618948 51Ap 2.984438 23App 3.295183 52Ap 3.305608 24App 3.556154 53Ap 3.562649 54Ap 3.608688 25App 3.671584 55Ap 3.677111 56Ap 4.028770 57Ap 4.479390 26App 4.870739 58Ap 4.882270 27App 5.000802 59Ap 5.008130 60Ap 5.648532 28App 5.834807 61Ap 5.873178 62Ap 7.066723 63Ap 18.276095 64Ap 33.514167 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75239656024483 => Energetics <= Nuclear Repulsion Energy = 22.1548253750960527 One-Electron Energy = -197.3998802135416213 Two-Electron Energy = 62.4926582782007571 Total Energy = -112.7523965602448186 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 : 7.7299065 -7.8130433 -0.0831368 Dipole Y : -59.2720207 59.1621139 -0.1099068 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1378087 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:32:44 2025 Module time: user time = 12.49 seconds = 0.21 minutes system time = 0.20 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6463.22 seconds = 107.72 minutes system time = 443.07 seconds = 7.38 minutes total time = 908 seconds = 15.13 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756888 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:32:46 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54336661520323 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15482537509605 SCF energy = -112.75239656024483 One-electron energy = -56.43396274515857 Two-electron energy = 24.07010742502031 Reference energy = -112.75239656024543 *** tstop() called on nod13 at Thu Nov 6 15:32:49 2025 Module time: user time = 23.96 seconds = 0.40 minutes system time = 2.12 seconds = 0.04 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 6491.56 seconds = 108.19 minutes system time = 445.37 seconds = 7.42 minutes total time = 913 seconds = 15.22 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.154825375096053 SCF energy (wfn) = -112.752396560244833 Reference energy (file100) = -112.752396560245430 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027165431888681 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302716543188868 0.000e+00 0.000000 0.000000 0.000000 0.145434 1 -0.294339538580019 7.267e-02 0.017476 0.037142 0.037142 0.146777 2 -0.305714699566581 2.875e-02 0.015940 0.033179 0.033179 0.155718 3 -0.309148037813610 1.193e-02 0.019423 0.040479 0.040479 0.163362 4 -0.308900978674599 2.251e-03 0.019785 0.041110 0.041110 0.163574 5 -0.309006838445317 8.674e-04 0.019989 0.041526 0.041526 0.163496 6 -0.309008167391518 1.808e-04 0.020024 0.041600 0.041600 0.163394 7 -0.309008387661608 4.287e-05 0.020030 0.041612 0.041612 0.163373 8 -0.309008737679990 1.451e-05 0.020032 0.041618 0.041618 0.163368 9 -0.309008533325034 4.280e-06 0.020033 0.041619 0.041619 0.163368 10 -0.309008371454931 1.306e-06 0.020033 0.041619 0.041619 0.163367 11 -0.309008407842267 4.926e-07 0.020033 0.041619 0.041619 0.163367 12 -0.309008375581926 1.916e-07 0.020033 0.041619 0.041619 0.163367 13 -0.309008374033935 4.364e-08 0.020033 0.041619 0.041619 0.163367 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307710588 2 5 0.0235183948 2 3 0.0173175265 4 58 0.0165590745 2 6 -0.0161653178 4 59 0.0125431644 2 1 -0.0124503601 2 36 -0.0114217492 4 68 0.0110961548 3 12 -0.0110079273 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422655905 4 4 60 60 -0.0408976759 3 3 5 5 -0.0253759181 4 4 58 60 -0.0240559641 4 4 60 58 -0.0240559641 2 2 5 5 -0.0220907868 3 3 58 60 -0.0220851829 3 3 60 58 -0.0220851829 2 4 5 60 -0.0202465466 4 2 60 5 -0.0202465466 SCF energy (wfn) = -112.752396560244833 Reference energy (file100) = -112.752396560245430 Opposite-spin MP2 correlation energy = -0.222674781998694 Same-spin MP2 correlation energy = -0.080041761190174 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302716543188868 * MP2 total energy = -113.055113103434294 Opposite-spin CCSD correlation energy = -0.241445251179425 Same-spin CCSD correlation energy = -0.067563122854510 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309008374033935 * CCSD total energy = -113.061404934279366 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.154825375096053 SCF energy (wfn) = -112.752396560244833 Reference energy (file100) = -112.752396560245430 CCSD energy (file100) = -0.309008374033935 Total CCSD energy (file100) = -113.061404934279366 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012834262723371 * CCSD(T) total energy = -113.074239197002740 Psi4 stopped on: Thursday, 06 November 2025 03:32PM Psi4 wall time for execution: 0:00:12.97 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -3.0422188429368274e-16, 4.968669412515428, 0.0, 1.3021738883606564, -3.2358530676624504, 0.0, 3.0422188429368274e-16, -4.967152883799232, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:32:55 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.233831672051 0.000000000000 12.000000000000 O -0.000000000000 4.968669412515 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.235853067662 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.967152883799 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96877 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59022.14595 B = 1717.53692 C = 1668.97010 [MHz] Nuclear repulsion = 22.128231670361231 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282390 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8026249706E-03. Reciprocal condition number of the overlap matrix is 3.9053037933E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81425380532460 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72288679223416 -9.08633e-01 4.02790e-03 DIIS/ADIIS @RHF iter 2: -112.73150874381615 -8.62195e-03 3.41096e-03 DIIS/ADIIS @RHF iter 3: -112.75202103665140 -2.05123e-02 2.37337e-04 DIIS/ADIIS @RHF iter 4: -112.75215690456211 -1.35868e-04 2.48852e-05 DIIS @RHF iter 5: -112.75215923030748 -2.32575e-06 5.17647e-06 DIIS @RHF iter 6: -112.75215936912754 -1.38820e-07 1.10174e-06 DIIS @RHF iter 7: -112.75215937427538 -5.14784e-09 1.79200e-07 DIIS @RHF iter 8: -112.75215937440487 -1.29489e-10 3.78045e-08 DIIS @RHF iter 9: -112.75215937441084 -5.96856e-12 7.32624e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679067 2Ap -11.381954 3Ap -1.516226 4Ap -0.806561 5Ap -0.632602 1App -0.632555 6Ap -0.556849 Virtual: 7Ap 0.047842 2App 0.072785 8Ap 0.076500 9Ap 0.078303 10Ap 0.100407 3App 0.107805 11Ap 0.113454 12Ap 0.162436 4App 0.166566 13Ap 0.174091 14Ap 0.203871 5App 0.218626 15Ap 0.220961 16Ap 0.234785 6App 0.253683 17Ap 0.254364 18Ap 0.282492 19Ap 0.338529 20Ap 0.404654 7App 0.419192 21Ap 0.443031 8App 0.468590 22Ap 0.499046 23Ap 0.513914 9App 0.539096 24Ap 0.552056 25Ap 0.567842 26Ap 0.595012 10App 0.605677 27Ap 0.616924 11App 0.617651 28Ap 0.690517 29Ap 0.734689 12App 0.749940 30Ap 0.819050 31Ap 0.926471 32Ap 0.964959 13App 1.003343 33Ap 1.030885 34Ap 1.064935 14App 1.065223 35Ap 1.101586 15App 1.206685 36Ap 1.215665 16App 1.259726 37Ap 1.276227 38Ap 1.312679 39Ap 1.380298 40Ap 1.440424 17App 1.442174 41Ap 1.453842 18App 1.657887 19App 1.665288 42Ap 1.676245 43Ap 1.716919 20App 1.960722 44Ap 1.976255 45Ap 2.099151 46Ap 2.143562 47Ap 2.216452 21App 2.237700 48Ap 2.261177 22App 2.356875 49Ap 2.434112 50Ap 2.621385 51Ap 2.982846 23App 3.298896 52Ap 3.309208 24App 3.556227 53Ap 3.563154 54Ap 3.610885 25App 3.671576 55Ap 3.677119 56Ap 4.026793 57Ap 4.480658 26App 4.870996 58Ap 4.882582 27App 5.001207 59Ap 5.008574 60Ap 5.647006 28App 5.836285 61Ap 5.874581 62Ap 7.078523 63Ap 18.277729 64Ap 33.514432 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75215937441084 => Energetics <= Nuclear Repulsion Energy = 22.1282316703612310 One-Electron Energy = -197.3491552678895857 Two-Electron Energy = 62.4687642231175175 Total Energy = -112.7521593744108372 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 : 7.7283877 -7.8130433 -0.0846556 Dipole Y : -59.2644826 59.1523453 -0.1121373 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1405039 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:32:57 2025 Module time: user time = 13.01 seconds = 0.22 minutes system time = 0.42 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6555.51 seconds = 109.26 minutes system time = 449.61 seconds = 7.49 minutes total time = 921 seconds = 15.35 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757448 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:32:59 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53006522796440 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12823167036123 SCF energy = -112.75215937441084 One-electron energy = -56.41106694341584 Two-electron energy = 24.06074112660848 Reference energy = -112.75215937441052 *** tstop() called on nod13 at Thu Nov 6 15:33:03 2025 Module time: user time = 24.22 seconds = 0.40 minutes system time = 1.92 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6584.20 seconds = 109.74 minutes system time = 451.68 seconds = 7.53 minutes total time = 927 seconds = 15.45 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.128231670361231 SCF energy (wfn) = -112.752159374410837 Reference energy (file100) = -112.752159374410525 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029707827472300 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302970782747230 0.000e+00 0.000000 0.000000 0.000000 0.145597 1 -0.294475305547731 7.293e-02 0.017554 0.037317 0.037317 0.146833 2 -0.305895604379649 2.890e-02 0.015996 0.033307 0.033307 0.155776 3 -0.309347216013772 1.199e-02 0.019498 0.040650 0.040650 0.163446 4 -0.309098582303502 2.264e-03 0.019863 0.041288 0.041288 0.163660 5 -0.309205259697844 8.739e-04 0.020069 0.041709 0.041709 0.163580 6 -0.309206540170509 1.820e-04 0.020105 0.041783 0.041783 0.163477 7 -0.309206766805851 4.312e-05 0.020110 0.041795 0.041795 0.163456 8 -0.309207118730487 1.460e-05 0.020113 0.041801 0.041801 0.163451 9 -0.309206911582533 4.312e-06 0.020114 0.041803 0.041803 0.163451 10 -0.309206748275723 1.315e-06 0.020114 0.041803 0.041803 0.163450 11 -0.309206785025434 4.960e-07 0.020114 0.041803 0.041803 0.163450 12 -0.309206752495421 1.933e-07 0.020114 0.041803 0.041803 0.163450 13 -0.309206750895676 4.397e-08 0.020114 0.041803 0.041803 0.163450 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308690456 2 5 0.0238198451 2 3 0.0174494251 4 58 0.0167283854 2 6 -0.0159099780 4 59 0.0126580186 2 1 -0.0126084154 2 36 -0.0114224753 4 68 0.0111284287 3 12 -0.0110266188 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421311085 4 4 60 60 -0.0408449714 3 3 5 5 -0.0257327256 4 4 58 60 -0.0241922970 4 4 60 58 -0.0241922970 2 2 5 5 -0.0225308823 3 3 58 60 -0.0221661127 3 3 60 58 -0.0221661127 2 4 5 60 -0.0204339843 4 2 60 5 -0.0204339843 SCF energy (wfn) = -112.752159374410837 Reference energy (file100) = -112.752159374410525 Opposite-spin MP2 correlation energy = -0.222851372224463 Same-spin MP2 correlation energy = -0.080119410522767 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302970782747230 * MP2 total energy = -113.055130157157748 Opposite-spin CCSD correlation energy = -0.241608393423283 Same-spin CCSD correlation energy = -0.067598357472393 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309206750895676 * CCSD total energy = -113.061366125306193 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.128231670361231 SCF energy (wfn) = -112.752159374410837 Reference energy (file100) = -112.752159374410525 CCSD energy (file100) = -0.309206750895676 Total CCSD energy (file100) = -113.061366125306193 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012874076439577 * CCSD(T) total energy = -113.074240201745781 Psi4 stopped on: Thursday, 06 November 2025 03:33PM Psi4 wall time for execution: 0:00:12.43 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0009973382531635682, 4.968320408906546, 0.0, 1.3016040584317936, -3.23402004102438, 0.0, -0.0005698299288624063, -4.969138930404979, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:33:07 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O 0.000997338253 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301604058432 -3.234020041024 0.000000000000 12.000000000000 Gh(O) -0.000569829929 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96778 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58992.63178 B = 1717.23606 C = 1668.66241 [MHz] Nuclear repulsion = 22.135404393738586 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8038802971E-03. Reciprocal condition number of the overlap matrix is 3.9083366537E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81502967052327 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72299518879366 -9.07966e-01 4.02550e-03 DIIS/ADIIS @RHF iter 2: -112.73163208142213 -8.63689e-03 3.40646e-03 DIIS/ADIIS @RHF iter 3: -112.75208595375744 -2.04539e-02 2.37256e-04 DIIS/ADIIS @RHF iter 4: -112.75222169377426 -1.35740e-04 2.48392e-05 DIIS @RHF iter 5: -112.75222400988142 -2.31611e-06 5.16436e-06 DIIS @RHF iter 6: -112.75222414784838 -1.37967e-07 1.09480e-06 DIIS @RHF iter 7: -112.75222415294287 -5.09449e-09 1.76786e-07 DIIS @RHF iter 8: -112.75222415306962 -1.26747e-10 3.69637e-08 DIIS @RHF iter 9: -112.75222415307515 -5.52802e-12 7.25065e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679057 2Ap -11.381799 3Ap -1.516483 4Ap -0.806592 5Ap -0.632758 1App -0.632711 6Ap -0.556809 Virtual: 7Ap 0.047850 2App 0.072816 8Ap 0.076525 9Ap 0.078302 10Ap 0.100451 3App 0.107834 11Ap 0.113458 12Ap 0.162480 4App 0.166659 13Ap 0.174116 14Ap 0.203871 5App 0.218613 15Ap 0.220961 16Ap 0.234785 6App 0.253675 17Ap 0.254393 18Ap 0.282484 19Ap 0.338517 20Ap 0.404667 7App 0.419216 21Ap 0.443009 8App 0.468630 22Ap 0.499089 23Ap 0.513946 9App 0.539133 24Ap 0.552055 25Ap 0.567831 26Ap 0.595004 10App 0.605674 27Ap 0.616944 11App 0.617678 28Ap 0.690497 29Ap 0.734687 12App 0.749900 30Ap 0.819092 31Ap 0.926872 32Ap 0.964615 13App 1.002996 33Ap 1.030767 34Ap 1.064883 14App 1.065258 35Ap 1.101645 15App 1.206754 36Ap 1.215735 16App 1.259429 37Ap 1.275974 38Ap 1.312569 39Ap 1.380208 40Ap 1.440372 17App 1.442434 41Ap 1.453977 18App 1.658030 19App 1.665460 42Ap 1.676385 43Ap 1.717029 20App 1.960864 44Ap 1.976386 45Ap 2.098392 46Ap 2.144019 47Ap 2.216886 21App 2.237590 48Ap 2.261080 22App 2.357388 49Ap 2.434464 50Ap 2.618917 51Ap 2.983261 23App 3.295163 52Ap 3.305611 24App 3.556213 53Ap 3.562683 54Ap 3.608709 25App 3.671577 55Ap 3.677112 56Ap 4.027322 57Ap 4.479371 26App 4.870729 58Ap 4.882267 27App 5.000785 59Ap 5.008115 60Ap 5.648518 28App 5.834793 61Ap 5.873202 62Ap 7.066709 63Ap 18.276081 64Ap 33.514151 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75222415307515 => Energetics <= Nuclear Repulsion Energy = 22.1354043937385860 One-Electron Energy = -197.3628374943254755 Two-Electron Energy = 62.4752089475117387 Total Energy = -112.7522241530751614 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 : 7.7207542 -7.8050646 -0.0843104 Dipole Y : -59.2687159 59.1572296 -0.1114862 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1397763 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:33:09 2025 Module time: user time = 13.26 seconds = 0.22 minutes system time = 0.39 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6640.31 seconds = 110.67 minutes system time = 455.48 seconds = 7.59 minutes total time = 933 seconds = 15.55 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814867 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:33:11 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53365280686634 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13540439373859 SCF energy = -112.75222415307515 One-electron energy = -56.41724321635590 Two-electron energy = 24.06326747640851 Reference energy = -112.75222415307515 *** tstop() called on nod13 at Thu Nov 6 15:33:15 2025 Module time: user time = 23.49 seconds = 0.39 minutes system time = 2.08 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6668.02 seconds = 111.13 minutes system time = 457.73 seconds = 7.63 minutes total time = 939 seconds = 15.65 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.135404393738586 SCF energy (wfn) = -112.752224153075147 Reference energy (file100) = -112.752224153075147 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029021749548303 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302902174954830 0.000e+00 0.000000 0.000000 0.000000 0.145553 1 -0.294438723801801 7.286e-02 0.017533 0.037269 0.037269 0.146818 2 -0.305846812548506 2.886e-02 0.015981 0.033273 0.033273 0.155761 3 -0.309293488851159 1.197e-02 0.019478 0.040604 0.040604 0.163423 4 -0.309045280639821 2.261e-03 0.019842 0.041240 0.041240 0.163637 5 -0.309151736609278 8.721e-04 0.020047 0.041660 0.041660 0.163557 6 -0.309153030402615 1.817e-04 0.020083 0.041734 0.041734 0.163454 7 -0.309153255293373 4.305e-05 0.020088 0.041746 0.041746 0.163433 8 -0.309153606707007 1.457e-05 0.020091 0.041752 0.041752 0.163429 9 -0.309153400311115 4.303e-06 0.020092 0.041753 0.041753 0.163428 10 -0.309153237397362 1.313e-06 0.020092 0.041753 0.041753 0.163428 11 -0.309153274048814 4.951e-07 0.020092 0.041753 0.041753 0.163428 12 -0.309153241593944 1.928e-07 0.020092 0.041753 0.041753 0.163428 13 -0.309153240008920 4.388e-08 0.020092 0.041753 0.041753 0.163428 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308423656 2 5 0.0237296164 2 3 0.0174157478 4 58 0.0166842419 2 6 -0.0159877796 4 59 0.0126254725 2 1 -0.0125664516 2 36 -0.0114227706 4 68 0.0111194086 3 12 -0.0110209353 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421666872 4 4 60 60 -0.0408587872 3 3 5 5 -0.0256191169 4 4 58 60 -0.0241580701 4 4 60 58 -0.0241580701 2 2 5 5 -0.0223963131 3 3 58 60 -0.0221463107 3 3 60 58 -0.0221463107 2 4 5 60 -0.0203761701 4 2 60 5 -0.0203761701 SCF energy (wfn) = -112.752224153075147 Reference energy (file100) = -112.752224153075147 Opposite-spin MP2 correlation energy = -0.222803728748660 Same-spin MP2 correlation energy = -0.080098446206171 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302902174954830 * MP2 total energy = -113.055126328029971 Opposite-spin CCSD correlation energy = -0.241564389527195 Same-spin CCSD correlation energy = -0.067588850481725 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309153240008920 * CCSD total energy = -113.061377393084072 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.135404393738586 SCF energy (wfn) = -112.752224153075147 Reference energy (file100) = -112.752224153075147 CCSD energy (file100) = -0.309153240008920 Total CCSD energy (file100) = -113.061377393084072 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012863319119521 * CCSD(T) total energy = -113.074240712203590 Psi4 stopped on: Thursday, 06 November 2025 03:33PM Psi4 wall time for execution: 0:00:12.09 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0009973382531641766, 4.968320408906546, 0.0, 1.3027437182895192, -3.236202071271332, 0.0, 0.0005698299288630147, -4.967501887408114, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:33:20 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000997338253 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302743718290 -3.236202071271 0.000000000000 12.000000000000 Gh(O) 0.000569829929 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96975 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59051.54642 B = 1717.27630 C = 1668.74750 [MHz] Nuclear repulsion = 22.147641574753056 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282381 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8018242354E-03. Reciprocal condition number of the overlap matrix is 3.9036522428E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81635278309864 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72317851324065 -9.06826e-01 4.02142e-03 DIIS/ADIIS @RHF iter 2: -112.73184067343016 -8.66216e-03 3.39881e-03 DIIS/ADIIS @RHF iter 3: -112.75219538650614 -2.03547e-02 2.37119e-04 DIIS/ADIIS @RHF iter 4: -112.75233091008883 -1.35524e-04 2.47615e-05 DIIS @RHF iter 5: -112.75233320997127 -2.29988e-06 5.14383e-06 DIIS @RHF iter 6: -112.75233334649967 -1.36528e-07 1.08312e-06 DIIS @RHF iter 7: -112.75233335150490 -5.00523e-09 1.72750e-07 DIIS @RHF iter 8: -112.75233335162727 -1.22370e-10 3.55313e-08 DIIS @RHF iter 9: -112.75233335163212 -4.84590e-12 7.10605e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679040 2Ap -11.381534 3Ap -1.516921 4Ap -0.806646 5Ap -0.633026 1App -0.632979 6Ap -0.556740 Virtual: 7Ap 0.047859 2App 0.072859 8Ap 0.076548 9Ap 0.078293 10Ap 0.100489 3App 0.107849 11Ap 0.113461 12Ap 0.162567 4App 0.166815 13Ap 0.174162 14Ap 0.203904 5App 0.218639 15Ap 0.220973 16Ap 0.234816 6App 0.253688 17Ap 0.254375 18Ap 0.282468 19Ap 0.338516 20Ap 0.404708 7App 0.419241 21Ap 0.443027 8App 0.468595 22Ap 0.499099 23Ap 0.514021 9App 0.539132 24Ap 0.552140 25Ap 0.567868 26Ap 0.595031 10App 0.605729 27Ap 0.616923 11App 0.617744 28Ap 0.690533 29Ap 0.734674 12App 0.749809 30Ap 0.818920 31Ap 0.927562 32Ap 0.964969 13App 1.003354 33Ap 1.030915 34Ap 1.065115 14App 1.065267 35Ap 1.101699 15App 1.206881 36Ap 1.215867 16App 1.259732 37Ap 1.276244 38Ap 1.312647 39Ap 1.380321 40Ap 1.440288 17App 1.442193 41Ap 1.453860 18App 1.658219 19App 1.665779 42Ap 1.676437 43Ap 1.717370 20App 1.961101 44Ap 1.976664 45Ap 2.099361 46Ap 2.144964 47Ap 2.217687 21App 2.237708 48Ap 2.261251 22App 2.356889 49Ap 2.434122 50Ap 2.621417 51Ap 2.984019 23App 3.298916 52Ap 3.309206 24App 3.556168 53Ap 3.563119 54Ap 3.610864 25App 3.671583 55Ap 3.677119 56Ap 4.028240 57Ap 4.480676 26App 4.871007 58Ap 4.882586 27App 5.001224 59Ap 5.008589 60Ap 5.647020 28App 5.836299 61Ap 5.874556 62Ap 7.078537 63Ap 18.277743 64Ap 33.514447 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75233335163212 => Energetics <= Nuclear Repulsion Energy = 22.1476415747530559 One-Electron Energy = -197.3861795942958679 Two-Electron Energy = 62.4862046679106840 Total Energy = -112.7523333516321173 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 : 7.7375391 -7.8210220 -0.0834829 Dipole Y : -59.2677861 59.1572296 -0.1105565 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1385357 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:33:21 2025 Module time: user time = 11.75 seconds = 0.20 minutes system time = 0.24 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 6721.56 seconds = 112.03 minutes system time = 461.17 seconds = 7.69 minutes total time = 945 seconds = 15.75 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814847 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:33:23 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53977348850599 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14764157475306 SCF energy = -112.75233335163212 One-electron energy = -56.42777949503859 Two-electron energy = 24.06757805715904 Reference energy = -112.75233335163249 *** tstop() called on nod13 at Thu Nov 6 15:33:26 2025 Module time: user time = 21.77 seconds = 0.36 minutes system time = 1.86 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 6747.36 seconds = 112.46 minutes system time = 463.21 seconds = 7.72 minutes total time = 950 seconds = 15.83 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.147641574753056 SCF energy (wfn) = -112.752333351632117 Reference energy (file100) = -112.752333351632487 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027851007057397 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302785100705740 0.000e+00 0.000000 0.000000 0.000000 0.145478 1 -0.294376177248870 7.274e-02 0.017497 0.037189 0.037189 0.146792 2 -0.305763492565658 2.879e-02 0.015955 0.033214 0.033214 0.155734 3 -0.309201758131958 1.195e-02 0.019443 0.040525 0.040525 0.163385 4 -0.308954274127690 2.255e-03 0.019806 0.041158 0.041158 0.163597 5 -0.309060354104225 8.692e-04 0.020011 0.041576 0.041576 0.163518 6 -0.309061670036013 1.812e-04 0.020046 0.041649 0.041649 0.163416 7 -0.309061892048390 4.294e-05 0.020051 0.041661 0.041661 0.163395 8 -0.309062242579405 1.454e-05 0.020054 0.041667 0.041667 0.163391 9 -0.309062037481398 4.288e-06 0.020055 0.041669 0.041669 0.163390 10 -0.309061875222215 1.309e-06 0.020055 0.041669 0.041669 0.163390 11 -0.309061911707828 4.935e-07 0.020055 0.041669 0.041669 0.163390 12 -0.309061879372330 1.920e-07 0.020055 0.041669 0.041669 0.163390 13 -0.309061877809851 4.373e-08 0.020055 0.041669 0.041669 0.163390 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307979289 2 5 0.0236100087 2 3 0.0173512110 4 58 0.0166028772 2 6 -0.0160878701 4 59 0.0125755809 2 1 -0.0124920489 2 36 -0.0114215864 4 68 0.0111051647 3 12 -0.0110135893 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422306168 4 4 60 60 -0.0408845864 3 3 5 5 -0.0254925105 4 4 58 60 -0.0240902879 4 4 60 58 -0.0240902879 2 2 5 5 -0.0222278054 3 3 58 60 -0.0221051059 3 3 60 58 -0.0221051059 2 4 5 60 -0.0203061737 4 2 60 5 -0.0203061737 SCF energy (wfn) = -112.752333351632117 Reference energy (file100) = -112.752333351632487 Opposite-spin MP2 correlation energy = -0.222722396937768 Same-spin MP2 correlation energy = -0.080062703767972 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302785100705740 * MP2 total energy = -113.055118452338220 Opposite-spin CCSD correlation energy = -0.241489249988309 Same-spin CCSD correlation energy = -0.067572627821542 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309061877809851 * CCSD total energy = -113.061395229442340 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.147641574753056 SCF energy (wfn) = -112.752333351632117 Reference energy (file100) = -112.752333351632487 CCSD energy (file100) = -0.309061877809851 Total CCSD energy (file100) = -113.061395229442340 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012844993375686 * CCSD(T) total energy = -113.074240222818020 Psi4 stopped on: Thursday, 06 November 2025 03:33PM Psi4 wall time for execution: 0:00:10.99 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.96931774715971, 0.0, 1.3021738883606564, -3.234589870953242, 0.0, 3.0422188429368274e-16, -4.969708760333842, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:33:31 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.969317747160 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.234589870953 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.969708760334 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96844 B = 0.05726 C = 0.05564 [cm^-1] Rotational constants: A = 59012.47544 B = 1716.71103 C = 1668.18253 [MHz] Nuclear repulsion = 22.133381021266278 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282355 shell quartets total. Whereas there are 222111 unique shell quartets. 27.12 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8040825889E-03. Reciprocal condition number of the overlap matrix is 3.9091132698E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81481082958635 -1.11815e+02 0.00000e+00 @RHF iter 1: -112.72296468832778 -9.08154e-01 4.02618e-03 DIIS/ADIIS @RHF iter 2: -112.73159737205624 -8.63268e-03 3.40773e-03 DIIS/ADIIS @RHF iter 3: -112.75206769987757 -2.04703e-02 2.37279e-04 DIIS/ADIIS @RHF iter 4: -112.75220347592423 -1.35776e-04 2.48522e-05 DIIS @RHF iter 5: -112.75220579473876 -2.31881e-06 5.16777e-06 DIIS @RHF iter 6: -112.75220593294551 -1.38207e-07 1.09675e-06 DIIS @RHF iter 7: -112.75220593805517 -5.10965e-09 1.77462e-07 DIIS @RHF iter 8: -112.75220593818248 -1.27315e-10 3.71998e-08 DIIS @RHF iter 9: -112.75220593818840 -5.91172e-12 7.27165e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679060 2Ap -11.381842 3Ap -1.516411 4Ap -0.806583 5Ap -0.632714 1App -0.632667 6Ap -0.556820 Virtual: 7Ap 0.047849 2App 0.072807 8Ap 0.076517 9Ap 0.078301 10Ap 0.100444 3App 0.107830 11Ap 0.113455 12Ap 0.162467 4App 0.166632 13Ap 0.174119 14Ap 0.203861 5App 0.218613 15Ap 0.220946 16Ap 0.234794 6App 0.253679 17Ap 0.254400 18Ap 0.282478 19Ap 0.338525 20Ap 0.404654 7App 0.419228 21Ap 0.442999 8App 0.468622 22Ap 0.499061 23Ap 0.513899 9App 0.539087 24Ap 0.552037 25Ap 0.567848 26Ap 0.595002 10App 0.605657 27Ap 0.616916 11App 0.617690 28Ap 0.690508 29Ap 0.734700 12App 0.749908 30Ap 0.819029 31Ap 0.926762 32Ap 0.964581 13App 1.002990 33Ap 1.030741 34Ap 1.064851 14App 1.065248 35Ap 1.101613 15App 1.206737 36Ap 1.215708 16App 1.259417 37Ap 1.275972 38Ap 1.312524 39Ap 1.380210 40Ap 1.440380 17App 1.442433 41Ap 1.453968 18App 1.657981 19App 1.665413 42Ap 1.676312 43Ap 1.717011 20App 1.960823 44Ap 1.976315 45Ap 2.098312 46Ap 2.143863 47Ap 2.216762 21App 2.237586 48Ap 2.261078 22App 2.357385 49Ap 2.434422 50Ap 2.618904 51Ap 2.983132 23App 3.295163 52Ap 3.305598 24App 3.556214 53Ap 3.562694 54Ap 3.608649 25App 3.671578 55Ap 3.677116 56Ap 4.027168 57Ap 4.479370 26App 4.870725 58Ap 4.882259 27App 5.000785 59Ap 5.008113 60Ap 5.648520 28App 5.834790 61Ap 5.873174 62Ap 7.066705 63Ap 18.276077 64Ap 33.514149 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75220593818840 => Energetics <= Nuclear Repulsion Energy = 22.1333810212662776 One-Electron Energy = -197.3589779810306482 Two-Electron Energy = 62.4733910215759778 Total Energy = -112.7522059381883963 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 : 7.7286821 -7.8130433 -0.0843612 Dipole Y : -59.2769131 59.1652083 -0.1117048 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1399813 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:33:32 2025 Module time: user time = 11.34 seconds = 0.19 minutes system time = 0.37 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 6798.34 seconds = 113.31 minutes system time = 466.65 seconds = 7.78 minutes total time = 956 seconds = 15.93 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756665 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:33:34 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53264077875848 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.13338102126628 SCF energy = -112.75220593818840 One-electron energy = -56.41550104863550 Two-electron energy = 24.06255486793861 Reference energy = -112.75220593818909 *** tstop() called on nod13 at Thu Nov 6 15:33:38 2025 Module time: user time = 22.36 seconds = 0.37 minutes system time = 1.88 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6824.93 seconds = 113.75 minutes system time = 468.68 seconds = 7.81 minutes total time = 962 seconds = 16.03 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.133381021266278 SCF energy (wfn) = -112.752205938188396 Reference energy (file100) = -112.752205938189093 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029214842138734 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302921484213873 0.000e+00 0.000000 0.000000 0.000000 0.145565 1 -0.294449008270731 7.288e-02 0.017539 0.037283 0.037283 0.146822 2 -0.305860537575761 2.887e-02 0.015985 0.033283 0.033283 0.155765 3 -0.309308604630001 1.198e-02 0.019484 0.040617 0.040617 0.163429 4 -0.309060276479636 2.262e-03 0.019848 0.041254 0.041254 0.163643 5 -0.309166794936915 8.726e-04 0.020054 0.041674 0.041674 0.163563 6 -0.309168084917172 1.818e-04 0.020089 0.041748 0.041748 0.163461 7 -0.309168310328523 4.307e-05 0.020095 0.041760 0.041760 0.163440 8 -0.309168661880109 1.458e-05 0.020097 0.041766 0.041766 0.163435 9 -0.309168455266599 4.305e-06 0.020098 0.041767 0.041767 0.163434 10 -0.309168292246033 1.313e-06 0.020098 0.041767 0.041767 0.163434 11 -0.309168328924653 4.953e-07 0.020098 0.041767 0.041767 0.163434 12 -0.309168296449979 1.930e-07 0.020098 0.041767 0.041767 0.163434 13 -0.309168294860842 4.391e-08 0.020098 0.041767 0.041767 0.163434 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308502886 2 5 0.0237561762 2 3 0.0174229654 4 58 0.0166971448 2 6 -0.0159671922 4 59 0.0126336223 2 1 -0.0125809271 2 36 -0.0114222773 4 68 0.0111220786 3 12 -0.0110226437 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421578347 4 4 60 60 -0.0408560183 3 3 5 5 -0.0256541921 4 4 58 60 -0.0241685719 4 4 60 58 -0.0241685719 2 2 5 5 -0.0224353452 3 3 58 60 -0.0221529168 3 3 60 58 -0.0221529168 2 4 5 60 -0.0203933049 4 2 60 5 -0.0203933049 SCF energy (wfn) = -112.752205938188396 Reference energy (file100) = -112.752205938189093 Opposite-spin MP2 correlation energy = -0.222817131036205 Same-spin MP2 correlation energy = -0.080104353177668 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302921484213873 * MP2 total energy = -113.055127422402961 Opposite-spin CCSD correlation energy = -0.241576767617717 Same-spin CCSD correlation energy = -0.067591527243124 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309168294860842 * CCSD total energy = -113.061374233049932 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.133381021266278 SCF energy (wfn) = -112.752205938188396 Reference energy (file100) = -112.752205938189093 CCSD energy (file100) = -0.309168294860842 Total CCSD energy (file100) = -113.061374233049932 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012866347881299 * CCSD(T) total energy = -113.074240580931232 Psi4 stopped on: Thursday, 06 November 2025 03:33PM Psi4 wall time for execution: 0:00:11.85 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.967323070653382, 0.0, 1.3021738883606564, -3.2356322413424694, 0.0, 3.0422188429368274e-16, -4.966932057479251, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:33:42 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.967323070653 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.235632241342 0.000000000000 12.000000000000 Gh(O) 0.000000000000 -4.966932057479 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96908 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59031.67244 B = 1717.80168 C = 1669.22772 [MHz] Nuclear repulsion = 22.149668861085168 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282397 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8016227171E-03. Reciprocal condition number of the overlap matrix is 3.9028778577E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81657190856419 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72320864728505 -9.06637e-01 4.02074e-03 DIIS/ADIIS @RHF iter 2: -112.73187497588246 -8.66633e-03 3.39755e-03 DIIS/ADIIS @RHF iter 3: -112.75221332909024 -2.03384e-02 2.37097e-04 DIIS/ADIIS @RHF iter 4: -112.75234881688638 -1.35488e-04 2.47488e-05 DIIS @RHF iter 5: -112.75235111410467 -2.29722e-06 5.14043e-06 DIIS @RHF iter 6: -112.75235125039633 -1.36292e-07 1.08121e-06 DIIS @RHF iter 7: -112.75235125538711 -4.99078e-09 1.72094e-07 DIIS @RHF iter 8: -112.75235125550847 -1.21361e-10 3.52964e-08 DIIS @RHF iter 9: -112.75235125551376 -5.28644e-12 7.08209e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679037 2Ap -11.381490 3Ap -1.516994 4Ap -0.806655 5Ap -0.633070 1App -0.633023 6Ap -0.556729 Virtual: 7Ap 0.047860 2App 0.072867 8Ap 0.076556 9Ap 0.078294 10Ap 0.100496 3App 0.107852 11Ap 0.113464 12Ap 0.162580 4App 0.166842 13Ap 0.174159 14Ap 0.203915 5App 0.218639 15Ap 0.220988 16Ap 0.234808 6App 0.253683 17Ap 0.254368 18Ap 0.282474 19Ap 0.338508 20Ap 0.404721 7App 0.419229 21Ap 0.443037 8App 0.468602 22Ap 0.499127 23Ap 0.514068 9App 0.539178 24Ap 0.552158 25Ap 0.567851 26Ap 0.595033 10App 0.605747 27Ap 0.616951 11App 0.617733 28Ap 0.690521 29Ap 0.734661 12App 0.749801 30Ap 0.818983 31Ap 0.927672 32Ap 0.965002 13App 1.003360 33Ap 1.030942 34Ap 1.065147 14App 1.065278 35Ap 1.101731 15App 1.206898 36Ap 1.215893 16App 1.259744 37Ap 1.276245 38Ap 1.312692 39Ap 1.380320 40Ap 1.440281 17App 1.442193 41Ap 1.453869 18App 1.658267 19App 1.665826 42Ap 1.676509 43Ap 1.717389 20App 1.961143 44Ap 1.976735 45Ap 2.099440 46Ap 2.145120 47Ap 2.217812 21App 2.237712 48Ap 2.261253 22App 2.356892 49Ap 2.434163 50Ap 2.621430 51Ap 2.984150 23App 3.298916 52Ap 3.309219 24App 3.556167 53Ap 3.563109 54Ap 3.610923 25App 3.671583 55Ap 3.677114 56Ap 4.028395 57Ap 4.480677 26App 4.871010 58Ap 4.882594 27App 5.001224 59Ap 5.008591 60Ap 5.647019 28App 5.836302 61Ap 5.874585 62Ap 7.078542 63Ap 18.277747 64Ap 33.514449 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75235125551376 => Energetics <= Nuclear Repulsion Energy = 22.1496688610851677 One-Electron Energy = -197.3900460057591317 Two-Electron Energy = 62.4880258891602125 Total Energy = -112.7523512555137586 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 : 7.7296119 -7.8130433 -0.0834314 Dipole Y : -59.2595893 59.1492509 -0.1103384 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1383306 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:33:44 2025 Module time: user time = 12.13 seconds = 0.20 minutes system time = 0.28 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6881.03 seconds = 114.68 minutes system time = 472.64 seconds = 7.88 minutes total time = 968 seconds = 16.13 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757727 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:33:46 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54078747574579 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14966886108517 SCF energy = -112.75235125551376 One-electron energy = -56.42952450169867 Two-electron energy = 24.06829186084522 Reference energy = -112.75235125551407 *** tstop() called on nod13 at Thu Nov 6 15:33:50 2025 Module time: user time = 23.91 seconds = 0.40 minutes system time = 2.29 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6909.15 seconds = 115.15 minutes system time = 475.08 seconds = 7.92 minutes total time = 974 seconds = 16.23 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.149668861085168 SCF energy (wfn) = -112.752351255513759 Reference energy (file100) = -112.752351255514071 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027657862851922 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302765786285192 0.000e+00 0.000000 0.000000 0.000000 0.145465 1 -0.294365872618330 7.272e-02 0.017491 0.037176 0.037176 0.146788 2 -0.305749756178701 2.878e-02 0.015951 0.033204 0.033204 0.155730 3 -0.309186631538863 1.194e-02 0.019438 0.040512 0.040512 0.163378 4 -0.308939267438911 2.254e-03 0.019800 0.041145 0.041145 0.163591 5 -0.309045285130471 8.687e-04 0.020004 0.041562 0.041562 0.163512 6 -0.309046604814643 1.811e-04 0.020040 0.041635 0.041635 0.163410 7 -0.309046826306652 4.292e-05 0.020045 0.041647 0.041647 0.163389 8 -0.309047176699209 1.453e-05 0.020048 0.041653 0.041653 0.163384 9 -0.309046971817133 4.286e-06 0.020049 0.041655 0.041655 0.163384 10 -0.309046809664022 1.308e-06 0.020049 0.041655 0.041655 0.163384 11 -0.309046846122440 4.933e-07 0.020049 0.041655 0.041655 0.163384 12 -0.309046813806766 1.919e-07 0.020049 0.041655 0.041655 0.163384 13 -0.309046812248355 4.370e-08 0.020049 0.041655 0.041655 0.163384 Iterations converged. Largest TIA Amplitudes: 4 60 0.0307899561 2 5 0.0235830652 2 3 0.0173439768 4 58 0.0165900329 2 6 -0.0161085399 4 59 0.0125674562 2 1 -0.0124776158 2 36 -0.0114220613 4 68 0.0111024955 3 12 -0.0110118836 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422393361 4 4 60 60 -0.0408871868 3 3 5 5 -0.0254566333 4 4 58 60 -0.0240797468 4 4 60 58 -0.0240797468 2 2 5 5 -0.0221880702 3 3 58 60 -0.0220984605 3 3 60 58 -0.0220984605 2 4 5 60 -0.0202885754 4 2 60 5 -0.0202885754 SCF energy (wfn) = -112.752351255513759 Reference energy (file100) = -112.752351255514071 Opposite-spin MP2 correlation energy = -0.222708989723167 Same-spin MP2 correlation energy = -0.080056796562025 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302765786285192 * MP2 total energy = -113.055117041799264 Opposite-spin CCSD correlation energy = -0.241476862927055 Same-spin CCSD correlation energy = -0.067569949321300 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309046812248355 * CCSD total energy = -113.061398067762426 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.149668861085168 SCF energy (wfn) = -112.752351255513759 Reference energy (file100) = -112.752351255514071 CCSD energy (file100) = -0.309046812248355 Total CCSD energy (file100) = -113.061398067762426 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012841967691419 * CCSD(T) total energy = -113.074240035453840 Psi4 stopped on: Thursday, 06 November 2025 03:33PM Psi4 wall time for execution: 0:00:12.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3032649034841324, -3.23402004102438, 0.0, -0.0008185214984322554, -4.969138930404979, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:33:55 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.303264903484 -3.234020041024 0.000000000000 12.000000000000 Gh(O) -0.000818521498 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96606 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58940.89469 B = 1717.19513 C = 1668.58234 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282375 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8044510136E-03. Reciprocal condition number of the overlap matrix is 3.9096837916E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577761 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308711063954 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173666952056 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214088312262 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227651466895 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227882262914 -2.30796e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227895987440 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227896492368 -5.04927e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227896504839 -1.24714e-10 3.62467e-08 DIIS @RHF iter 9: -112.75227896505366 -5.27223e-12 7.18068e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047860 2App 0.072840 8Ap 0.076538 9Ap 0.078296 10Ap 0.100480 3App 0.107852 11Ap 0.113460 12Ap 0.162519 4App 0.166737 13Ap 0.174137 14Ap 0.203864 5App 0.218590 15Ap 0.220949 16Ap 0.234802 6App 0.253680 17Ap 0.254380 18Ap 0.282475 19Ap 0.338513 20Ap 0.404700 7App 0.419230 21Ap 0.442968 8App 0.468636 22Ap 0.499109 23Ap 0.513992 9App 0.539166 24Ap 0.552086 25Ap 0.567841 26Ap 0.595023 10App 0.605701 27Ap 0.616943 11App 0.617689 28Ap 0.690507 29Ap 0.734666 12App 0.749856 30Ap 0.818997 31Ap 0.927218 32Ap 0.964492 13App 1.002862 33Ap 1.030595 34Ap 1.064955 14App 1.065253 35Ap 1.101650 15App 1.206815 36Ap 1.215786 16App 1.259317 37Ap 1.275898 38Ap 1.312476 39Ap 1.380185 40Ap 1.440342 17App 1.442536 41Ap 1.454069 18App 1.658130 19App 1.665613 42Ap 1.676432 43Ap 1.717193 20App 1.960983 44Ap 1.976503 45Ap 2.098073 46Ap 2.144384 47Ap 2.217278 21App 2.237567 48Ap 2.261140 22App 2.357579 49Ap 2.434638 50Ap 2.617988 51Ap 2.983619 23App 3.293769 52Ap 3.304223 24App 3.556193 53Ap 3.562470 54Ap 3.607880 25App 3.671580 55Ap 3.677111 56Ap 4.027767 57Ap 4.478893 26App 4.870631 58Ap 4.882166 27App 5.000627 59Ap 5.007941 60Ap 5.649092 28App 5.834219 61Ap 5.872585 62Ap 7.062273 63Ap 18.275471 64Ap 33.514048 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227896505366 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745083936530875 Two-Electron Energy = 62.4807066374494369 Total Energy = -112.7522789650536765 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 : 7.7291469 -7.8130433 -0.0838964 Dipole Y : -59.2682509 59.1572296 -0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:33:57 2025 Module time: user time = 13.45 seconds = 0.22 minutes system time = 0.35 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 6966.92 seconds = 116.12 minutes system time = 478.60 seconds = 7.98 minutes total time = 981 seconds = 16.35 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813130 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:33:59 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304901064 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227896505366 One-electron energy = -56.42251141171977 Two-electron energy = 24.06542270452678 Reference energy = -112.75227896505365 *** tstop() called on nod13 at Thu Nov 6 15:34:03 2025 Module time: user time = 24.29 seconds = 0.40 minutes system time = 1.99 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6995.74 seconds = 116.60 minutes system time = 480.74 seconds = 8.01 minutes total time = 987 seconds = 16.45 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278965053662 Reference energy (file100) = -112.752278965053648 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436430562863 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843643056286 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407472573540 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805165806663 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247635167066 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999789252226 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106057003304 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107361936758 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107585372960 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107936349131 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107730609129 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107568019803 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107604588779 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107572192119 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107570618221 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308200455 2 5 0.0236658107 2 3 0.0173842243 4 58 0.0166453974 2 6 -0.0160369428 4 59 0.0125982748 2 1 -0.0125300734 2 36 -0.0114235590 4 68 0.0111122570 3 12 -0.0110170037 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421983593 4 4 60 60 -0.0408714581 3 3 5 5 -0.0255473634 4 4 58 60 -0.0241269473 4 4 60 58 -0.0241269473 2 2 5 5 -0.0223047206 3 3 58 60 -0.0221281323 3 3 60 58 -0.0221281323 2 4 5 60 -0.0203377631 4 2 60 5 -0.0203377631 SCF energy (wfn) = -112.752278965053662 Reference energy (file100) = -112.752278965053648 Opposite-spin MP2 correlation energy = -0.222763070862556 Same-spin MP2 correlation energy = -0.080080572193730 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843643056286 * MP2 total energy = -113.055122608109940 Opposite-spin CCSD correlation energy = -0.241526830718547 Same-spin CCSD correlation energy = -0.067580739899675 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107570618221 * CCSD total energy = -113.061386535671872 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278965053662 Reference energy (file100) = -112.752278965053648 CCSD energy (file100) = -0.309107570618221 Total CCSD energy (file100) = -113.061386535671872 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854153157728 * CCSD(T) total energy = -113.074240688829590 Psi4 stopped on: Thursday, 06 November 2025 03:34PM Psi4 wall time for execution: 0:00:12.14 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3010828732371804, -3.236202071271332, 0.0, 0.0008185214984328639, -4.967501887408114, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:34:07 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.301082873237 -3.236202071271 0.000000000000 12.000000000000 Gh(O) 0.000818521498 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97148 B = 0.05728 C = 0.05567 [cm^-1] Rotational constants: A = 59103.35949 B = 1717.31734 C = 1668.82760 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8012504079E-03. Reciprocal condition number of the overlap matrix is 3.9022985242E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577765 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308713636454 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173669245828 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214090236686 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227653402166 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227884198819 -2.30797e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227897923382 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227898428344 -5.04961e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227898440770 -1.24260e-10 3.62462e-08 DIIS @RHF iter 9: -112.75227898441342 -5.72697e-12 7.17989e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047849 2App 0.072834 8Ap 0.076535 9Ap 0.078299 10Ap 0.100460 3App 0.107831 11Ap 0.113459 12Ap 0.162527 4App 0.166737 13Ap 0.174140 14Ap 0.203912 5App 0.218662 15Ap 0.220985 16Ap 0.234799 6App 0.253682 17Ap 0.254388 18Ap 0.282477 19Ap 0.338520 20Ap 0.404675 7App 0.419227 21Ap 0.443069 8App 0.468588 22Ap 0.499080 23Ap 0.513975 9App 0.539098 24Ap 0.552109 25Ap 0.567857 26Ap 0.595011 10App 0.605702 27Ap 0.616924 11App 0.617733 28Ap 0.690523 29Ap 0.734695 12App 0.749854 30Ap 0.819015 31Ap 0.927217 32Ap 0.965092 13App 1.003488 33Ap 1.031087 34Ap 1.065043 14App 1.065273 35Ap 1.101694 15App 1.206820 36Ap 1.215815 16App 1.259844 37Ap 1.276319 38Ap 1.312740 39Ap 1.380344 40Ap 1.440317 17App 1.442090 41Ap 1.453768 18App 1.658120 19App 1.665624 42Ap 1.676390 43Ap 1.717206 20App 1.960983 44Ap 1.976547 45Ap 2.099675 46Ap 2.144606 47Ap 2.217293 21App 2.237731 48Ap 2.261191 22App 2.356696 49Ap 2.433944 50Ap 2.622359 51Ap 2.983661 23App 3.300319 52Ap 3.310603 24App 3.556188 53Ap 3.563309 54Ap 3.611720 25App 3.671581 55Ap 3.677119 56Ap 4.027795 57Ap 4.481165 26App 4.871105 58Ap 4.882687 27App 5.001384 59Ap 5.008765 60Ap 5.646431 28App 5.836880 61Ap 5.875179 62Ap 7.083007 63Ap 18.278365 64Ap 33.514551 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227898441342 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745086933062112 Two-Electron Energy = 62.4807069177428076 Total Energy = -112.7522789844134223 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 : 7.7291470 -7.8130433 -0.0838963 Dipole Y : -59.2682509 59.1572296 -0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:34:08 2025 Module time: user time = 11.84 seconds = 0.20 minutes system time = 0.32 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 7044.09 seconds = 117.40 minutes system time = 483.74 seconds = 8.06 minutes total time = 992 seconds = 16.53 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813299 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:34:11 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305119778 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227898441342 One-electron energy = -56.42251165444321 Two-electron energy = 24.06542293007776 Reference energy = -112.75227898441325 *** tstop() called on nod13 at Thu Nov 6 15:34:15 2025 Module time: user time = 23.34 seconds = 0.39 minutes system time = 1.99 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 7072.66 seconds = 117.88 minutes system time = 485.92 seconds = 8.10 minutes total time = 999 seconds = 16.65 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278984413422 Reference energy (file100) = -112.752278984413252 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435941843269 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843594184327 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407430402777 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805121845655 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247590418843 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999744441900 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106012229238 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107317107777 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107540573499 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107891542234 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107685791066 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107523208647 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107559776709 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107527383012 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107525809470 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 0.0308202925 2 5 0.0236741408 2 3 0.0173827264 4 58 0.0166416031 2 6 -0.0160386662 4 59 0.0126027438 2 1 -0.0125282679 2 36 -0.0114208414 4 68 0.0111123116 3 12 -0.0110175144 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421991217 4 4 60 60 -0.0408721148 3 3 5 5 -0.0255650256 4 4 58 60 -0.0241214153 4 4 60 58 -0.0241214153 2 2 5 5 -0.0223200691 3 3 58 60 -0.0221233047 3 3 60 58 -0.0221233047 2 4 5 60 -0.0203450294 4 2 60 5 -0.0203450294 SCF energy (wfn) = -112.752278984413422 Reference energy (file100) = -112.752278984413252 Opposite-spin MP2 correlation energy = -0.222763029822851 Same-spin MP2 correlation energy = -0.080080564361476 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843594184327 * MP2 total energy = -113.055122578597576 Opposite-spin CCSD correlation energy = -0.241526791396410 Same-spin CCSD correlation energy = -0.067580734413060 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107525809470 * CCSD total energy = -113.061386510222718 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278984413422 Reference energy (file100) = -112.752278984413252 CCSD energy (file100) = -0.309107525809470 Total CCSD energy (file100) = -113.061386510222718 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854148258890 * CCSD(T) total energy = -113.074240658481614 Psi4 stopped on: Thursday, 06 November 2025 03:34PM Psi4 wall time for execution: 0:00:13.14 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, 0.0003490036088815899, 1.3021738883606564, -3.235111056147856, 0.00034900360888159, 3.0422188429368274e-16, -4.968320408906546, 0.0003490036088815899], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:34:20 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 -0.001279384097 12.000000000000 O -0.000000000000 4.968320408907 0.000349003609 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 0.000349003609 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 0.000349003609 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02968 B = 1717.25625 C = 1668.70501 [MHz] Nuclear repulsion = 22.141516544812653 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028520093E-03. Reciprocal condition number of the overlap matrix is 3.9059938856E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569062040889 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308702986776 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173657445639 -8.64954e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214276375132 -2.04062e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227647079342 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227877665581 -2.30586e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227891376770 -1.37112e-07 8.25713e-07 DIIS @RHF iter 7: -112.75227891880412 -5.03643e-09 1.32391e-07 DIIS @RHF iter 8: -112.75227891892814 -1.24018e-10 2.74408e-08 DIIS @RHF iter 9: -112.75227891893314 -5.00222e-12 5.44564e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064998 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960982 64A 1.976525 65A 2.098877 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983640 74A 3.297038 75A 3.307407 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008352 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072617 91A 18.276910 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227891893314 => Energetics <= Nuclear Repulsion Energy = 22.1415165448126530 One-Electron Energy = -197.3744966267877317 Two-Electron Energy = 62.4807011630419424 Total Energy = -112.7522789189331434 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 : 7.7291466 -7.8130433 -0.0838967 Dipole Y : -59.2682514 59.1572296 -0.1110218 Dipole Z : 0.0047796 -0.0048843 -0.0001047 Magnitude : 0.1391564 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:34:21 2025 Module time: user time = 11.54 seconds = 0.19 minutes system time = 0.34 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 7131.25 seconds = 118.85 minutes system time = 490.19 seconds = 8.17 minutes total time = 1005 seconds = 16.75 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6068096 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:34:23 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53670992586900 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14151654481265 SCF energy = -112.75227891893314 One-electron energy = -56.42250615433779 Two-electron energy = 24.06542061646016 Reference energy = -112.75227891893397 *** tstop() called on nod13 at Thu Nov 6 15:34:30 2025 Module time: user time = 29.69 seconds = 0.49 minutes system time = 4.50 seconds = 0.07 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 7165.08 seconds = 119.42 minutes system time = 494.91 seconds = 8.25 minutes total time = 1014 seconds = 16.90 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141516544812653 SCF energy (wfn) = -112.752278918933143 Reference energy (file100) = -112.752278918933968 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436782831941 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843678283194 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407483317641 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805186257351 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247659515312 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999813200553 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106081161669 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107386056278 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107609508772 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107960481656 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107754735391 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107592149199 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107628717800 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107596322562 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107594748831 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201917 2 7 0.0236700389 2 4 0.0173835047 3 1 0.0166435390 2 9 -0.0160377601 3 5 0.0126005322 2 2 -0.0125292184 2 54 -0.0114221999 3 33 0.0111122918 4 17 -0.0110172632 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987081 3 3 8 8 -0.0408717735 4 4 7 7 -0.0255562631 3 3 1 8 -0.0241242120 3 3 8 1 -0.0241242120 2 2 7 7 -0.0223124838 4 4 1 8 -0.0221257353 4 4 8 1 -0.0221257353 2 3 7 8 -0.0203414337 3 2 8 7 -0.0203414337 SCF energy (wfn) = -112.752278918933143 Reference energy (file100) = -112.752278918933968 Opposite-spin MP2 correlation energy = -0.222763091771244 Same-spin MP2 correlation energy = -0.080080586511951 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843678283194 * MP2 total energy = -113.055122597217164 Opposite-spin CCSD correlation energy = -0.241526849323425 Same-spin CCSD correlation energy = -0.067580745425407 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107594748831 * CCSD total energy = -113.061386513682805 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141516544812653 SCF energy (wfn) = -112.752278918933143 Reference energy (file100) = -112.752278918933968 CCSD energy (file100) = -0.309107594748831 Total CCSD energy (file100) = -113.061386513682805 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854160043887 * CCSD(T) total energy = -113.074240673726692 Psi4 stopped on: Thursday, 06 November 2025 03:34PM Psi4 wall time for execution: 0:00:16.87 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, -0.0009973382531638724, 1.3021738883606564, -3.235111056147856, 0.0005698299288627106, 3.0422188429368274e-16, -4.968320408906546, 0.0005698299288627105], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:34:37 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 -0.000997338253 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 0.000569829929 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 0.000569829929 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.06141 B = 1717.25623 C = 1668.70500 [MHz] Nuclear repulsion = 22.141520448028132 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028516703E-03. Reciprocal condition number of the overlap matrix is 3.9059931175E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569104243364 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308708840639 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173664105381 -8.64955e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214279872067 -2.04062e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227650569255 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227881154964 -2.30586e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227894866124 -1.37112e-07 8.25711e-07 DIIS @RHF iter 7: -112.75227895369746 -5.03621e-09 1.32390e-07 DIIS @RHF iter 8: -112.75227895382167 -1.24217e-10 2.74404e-08 DIIS @RHF iter 9: -112.75227895382690 -5.22959e-12 5.44561e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539132 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064998 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960983 64A 1.976525 65A 2.098877 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983640 74A 3.297038 75A 3.307407 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008352 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072617 91A 18.276910 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227895382690 => Energetics <= Nuclear Repulsion Energy = 22.1415204480281318 One-Electron Energy = -197.3745040726726927 Two-Electron Energy = 62.4807046708176514 Total Energy = -112.7522789538269024 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 : 7.7291468 -7.8130433 -0.0838965 Dipole Y : -59.2682511 59.1572296 -0.1110215 Dipole Z : 0.0080427 -0.0079787 0.0000640 Magnitude : 0.1391560 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:34:39 2025 Module time: user time = 12.40 seconds = 0.21 minutes system time = 0.27 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 7242.23 seconds = 120.70 minutes system time = 500.01 seconds = 8.33 minutes total time = 1023 seconds = 17.05 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6660233 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:34:41 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671187814270 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152044802813 SCF energy = -112.75227895382690 One-electron energy = -56.42250951561214 Two-electron energy = 24.06542199189952 Reference energy = -112.75227895382719 *** tstop() called on nod13 at Thu Nov 6 15:34:48 2025 Module time: user time = 35.05 seconds = 0.58 minutes system time = 5.86 seconds = 0.10 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 7281.65 seconds = 121.36 minutes system time = 506.10 seconds = 8.44 minutes total time = 1032 seconds = 17.20 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141520448028132 SCF energy (wfn) = -112.752278953826902 Reference energy (file100) = -112.752278953827187 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436410142644 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843641014264 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407463439065 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805159753901 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247630330140 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999784245752 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106052086978 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107356988711 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107580440236 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107931412855 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107725667024 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107563081025 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107599649577 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107567254374 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107565680649 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201776 2 7 0.0236699957 2 4 0.0173834859 3 1 0.0166435166 2 9 -0.0160377970 3 5 0.0126005155 2 2 -0.0125291958 2 54 -0.0114222002 3 33 0.0111122872 4 17 -0.0110172607 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987288 3 3 8 8 -0.0408717819 4 4 7 7 -0.0255562131 3 3 1 8 -0.0241241956 3 3 8 1 -0.0241241956 2 2 7 7 -0.0223124191 4 4 1 8 -0.0221257274 4 4 8 1 -0.0221257274 2 3 7 8 -0.0203414064 3 2 8 7 -0.0203414064 SCF energy (wfn) = -112.752278953826902 Reference energy (file100) = -112.752278953827187 Opposite-spin MP2 correlation energy = -0.222763065893959 Same-spin MP2 correlation energy = -0.080080575120305 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843641014264 * MP2 total energy = -113.055122594841450 Opposite-spin CCSD correlation energy = -0.241526825420902 Same-spin CCSD correlation energy = -0.067580740259747 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107565680649 * CCSD total energy = -113.061386519507835 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141520448028132 SCF energy (wfn) = -112.752278953826902 Reference energy (file100) = -112.752278953827187 CCSD energy (file100) = -0.309107565680649 Total CCSD energy (file100) = -113.061386519507835 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854154212908 * CCSD(T) total energy = -113.074240673720738 Psi4 stopped on: Thursday, 06 November 2025 03:34PM Psi4 wall time for execution: 0:00:20.10 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.235111056147856, -0.001091015123475941, 3.0422188429368274e-16, -4.968320408906546, 0.0008185214984325597], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:34:57 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000000000000 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 -0.001091015123 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 0.000818521498 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02262 B = 1717.25625 C = 1668.70502 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028521392E-03. Reciprocal condition number of the overlap matrix is 3.9059941786E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577767 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712350204 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173668098913 -8.64956e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214281967094 -2.04061e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227652660072 -1.33707e-04 1.88107e-05 DIIS @RHF iter 5: -112.75227883245478 -2.30585e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227896956588 -1.37111e-07 8.25709e-07 DIIS @RHF iter 7: -112.75227897460225 -5.03637e-09 1.32389e-07 DIIS @RHF iter 8: -112.75227897472658 -1.24331e-10 2.74402e-08 DIIS @RHF iter 9: -112.75227897473164 -5.05906e-12 5.44559e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556774 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064997 48A 1.065264 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665619 61A 1.676411 62A 1.717200 63A 1.960983 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217286 68A 2.237649 69A 2.261166 70A 2.357139 71A 2.434294 72A 2.620163 73A 2.983640 74A 3.297037 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835544 89A 5.873878 90A 7.072614 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227897473164 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745085420195267 Two-Electron Energy = 62.4807067761379074 Total Energy = -112.7522789747316381 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 : 7.7291470 -7.8130433 -0.0838964 Dipole Y : -59.2682509 59.1572296 -0.1110213 Dipole Z : 0.0000002 0.0000000 0.0000002 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:34:59 2025 Module time: user time = 13.10 seconds = 0.22 minutes system time = 0.27 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 7375.03 seconds = 122.92 minutes system time = 512.54 seconds = 8.54 minutes total time = 1043 seconds = 17.38 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6661423 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:35:01 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671305010357 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897473164 One-electron energy = -56.42251153298121 Two-electron energy = 24.06542281720274 Reference energy = -112.75227897473206 *** tstop() called on nod13 at Thu Nov 6 15:35:07 2025 Module time: user time = 31.04 seconds = 0.52 minutes system time = 4.72 seconds = 0.08 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 7410.39 seconds = 123.51 minutes system time = 517.52 seconds = 8.63 minutes total time = 1051 seconds = 17.52 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974731638 Reference energy (file100) = -112.752278974732064 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436186112291 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843618611229 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407451474894 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805143812609 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247612778689 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999766832997 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106034602201 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107339508203 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107562959162 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107913931615 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107708186037 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107545600162 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107582168681 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107549773500 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107548199779 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201691 2 7 0.0236699707 2 4 0.0173834735 3 1 0.0166434980 2 9 -0.0160378163 3 5 0.0126005039 2 2 -0.0125291811 2 54 -0.0114222004 3 33 0.0111122843 4 17 -0.0110172592 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987409 3 3 8 8 -0.0408717868 4 4 7 7 -0.0255561845 3 3 1 8 -0.0241241782 3 3 8 1 -0.0241241782 2 2 7 7 -0.0223123830 4 4 1 8 -0.0221257149 4 4 8 1 -0.0221257149 2 3 7 8 -0.0203413912 3 2 8 7 -0.0203413912 SCF energy (wfn) = -112.752278974731638 Reference energy (file100) = -112.752278974732064 Opposite-spin MP2 correlation energy = -0.222763050332841 Same-spin MP2 correlation energy = -0.080080568278388 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843618611229 * MP2 total energy = -113.055122593343299 Opposite-spin CCSD correlation energy = -0.241526811044861 Same-spin CCSD correlation energy = -0.067580737154918 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107548199779 * CCSD total energy = -113.061386522931841 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974731638 Reference energy (file100) = -112.752278974732064 CCSD energy (file100) = -0.309107548199779 Total CCSD energy (file100) = -113.061386522931841 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854150705190 * CCSD(T) total energy = -113.074240673637036 Psi4 stopped on: Thursday, 06 November 2025 03:35PM Psi4 wall time for execution: 0:00:18.73 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, 0.0006483346442822824, 1.3021738883606564, -3.235111056147856, -0.0009188335377443007, 3.0422188429368274e-16, -4.968320408906546, -0.0009188335377443005], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:35:16 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.001279384097 12.000000000000 O -0.000000000000 4.968320408907 0.000648334644 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 -0.000918833538 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 -0.000918833538 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.05630 B = 1717.25619 C = 1668.70496 [MHz] Nuclear repulsion = 22.141521853076735 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028516697E-03. Reciprocal condition number of the overlap matrix is 3.9059931435E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569119435092 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308710942164 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173666497189 -8.64956e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214281125577 -2.04061e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227651820218 -1.33707e-04 1.88107e-05 DIIS @RHF iter 5: -112.75227882405753 -2.30586e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227896116880 -1.37111e-07 8.25710e-07 DIIS @RHF iter 7: -112.75227896620541 -5.03661e-09 1.32390e-07 DIIS @RHF iter 8: -112.75227896632931 -1.23904e-10 2.74403e-08 DIIS @RHF iter 9: -112.75227896633453 -5.21538e-12 5.44560e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513984 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064999 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665619 61A 1.676411 62A 1.717199 63A 1.960983 64A 1.976525 65A 2.098877 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983640 74A 3.297038 75A 3.307407 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008352 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072617 91A 18.276910 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227896633453 => Energetics <= Nuclear Repulsion Energy = 22.1415218530767355 One-Electron Energy = -197.3745067524361616 Two-Electron Energy = 62.4807059330249004 Total Energy = -112.7522789663345293 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 : 7.7291469 -7.8130433 -0.0838964 Dipole Y : -59.2682510 59.1572296 -0.1110214 Dipole Z : -0.0128223 0.0128630 0.0000407 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:35:18 2025 Module time: user time = 13.71 seconds = 0.23 minutes system time = 0.36 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 7498.89 seconds = 124.98 minutes system time = 523.34 seconds = 8.72 minutes total time = 1062 seconds = 17.70 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6695792 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:35:20 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671258090689 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152185307674 SCF energy = -112.75227896633453 One-electron energy = -56.42251072506205 Two-electron energy = 24.06542248655724 Reference energy = -112.75227896633497 *** tstop() called on nod13 at Thu Nov 6 15:35:26 2025 Module time: user time = 29.78 seconds = 0.50 minutes system time = 4.61 seconds = 0.08 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 7533.30 seconds = 125.56 minutes system time = 528.22 seconds = 8.80 minutes total time = 1070 seconds = 17.83 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141521853076735 SCF energy (wfn) = -112.752278966334529 Reference energy (file100) = -112.752278966334970 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436275605325 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843627560532 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407456244855 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805150174654 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247619785163 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999773784188 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106041582199 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107346486472 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107569937680 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107920910191 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107715164500 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107552578583 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107589147114 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107556751927 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107555178205 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201724 2 7 0.0236699807 2 4 0.0173834787 3 1 0.0166435083 2 9 -0.0160378091 3 5 0.0126005100 2 2 -0.0125291875 2 54 -0.0114222001 3 33 0.0111122855 4 17 -0.0110172596 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987356 3 3 8 8 -0.0408717845 4 4 7 7 -0.0255561959 3 3 1 8 -0.0241241894 3 3 8 1 -0.0241241894 2 2 7 7 -0.0223123981 4 4 1 8 -0.0221257241 4 4 8 1 -0.0221257241 2 3 7 8 -0.0203413975 3 2 8 7 -0.0203413975 SCF energy (wfn) = -112.752278966334529 Reference energy (file100) = -112.752278966334970 Opposite-spin MP2 correlation energy = -0.222763056545117 Same-spin MP2 correlation energy = -0.080080571015416 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843627560532 * MP2 total energy = -113.055122593895504 Opposite-spin CCSD correlation energy = -0.241526816782554 Same-spin CCSD correlation energy = -0.067580738395652 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107555178205 * CCSD total energy = -113.061386521513171 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141521853076735 SCF energy (wfn) = -112.752278966334529 Reference energy (file100) = -112.752278966334970 CCSD energy (file100) = -0.309107555178205 Total CCSD energy (file100) = -113.061386521513171 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854152104869 * CCSD(T) total energy = -113.074240673618050 Psi4 stopped on: Thursday, 06 November 2025 03:35PM Psi4 wall time for execution: 0:00:18.86 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, -0.0006483346442822824, 1.3021738883606564, -3.235111056147856, 0.0009188335377443007, 3.0422188429368274e-16, -4.968320408906546, 0.0009188335377443005], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:35:35 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 -0.001279384097 12.000000000000 O -0.000000000000 4.968320408907 -0.000648334644 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 0.000918833538 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 0.000918833538 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.05630 B = 1717.25619 C = 1668.70496 [MHz] Nuclear repulsion = 22.141521853076735 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028516697E-03. Reciprocal condition number of the overlap matrix is 3.9059931435E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569119435089 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308710942166 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173666497185 -8.64956e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214281125582 -2.04061e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227651820236 -1.33707e-04 1.88107e-05 DIIS @RHF iter 5: -112.75227882405756 -2.30586e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227896116890 -1.37111e-07 8.25710e-07 DIIS @RHF iter 7: -112.75227896620522 -5.03633e-09 1.32390e-07 DIIS @RHF iter 8: -112.75227896632943 -1.24203e-10 2.74403e-08 DIIS @RHF iter 9: -112.75227896633442 -4.98801e-12 5.44560e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513984 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064999 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665619 61A 1.676411 62A 1.717199 63A 1.960983 64A 1.976525 65A 2.098877 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983640 74A 3.297038 75A 3.307407 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008352 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072617 91A 18.276910 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227896633442 => Energetics <= Nuclear Repulsion Energy = 22.1415218530767355 One-Electron Energy = -197.3745067524359058 Two-Electron Energy = 62.4807059330247583 Total Energy = -112.7522789663344156 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 : 7.7291469 -7.8130433 -0.0838964 Dipole Y : -59.2682510 59.1572296 -0.1110214 Dipole Z : 0.0128223 -0.0128630 -0.0000407 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:35:37 2025 Module time: user time = 13.81 seconds = 0.23 minutes system time = 0.34 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 7623.40 seconds = 127.06 minutes system time = 533.93 seconds = 8.90 minutes total time = 1081 seconds = 18.02 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6695792 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:35:38 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671258090702 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152185307674 SCF energy = -112.75227896633442 One-electron energy = -56.42251072506234 Two-electron energy = 24.06542248655752 Reference energy = -112.75227896633510 *** tstop() called on nod13 at Thu Nov 6 15:35:45 2025 Module time: user time = 32.49 seconds = 0.54 minutes system time = 4.98 seconds = 0.08 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 7660.26 seconds = 127.67 minutes system time = 539.09 seconds = 8.98 minutes total time = 1089 seconds = 18.15 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141521853076735 SCF energy (wfn) = -112.752278966334416 Reference energy (file100) = -112.752278966335098 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436275605306 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843627560531 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407456244854 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805150174654 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247619785163 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999773784187 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106041582199 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107346486472 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107569937679 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107920910190 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107715164499 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107552578583 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107589147113 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107556751925 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107555178204 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201724 2 7 0.0236699807 2 4 0.0173834787 3 1 0.0166435083 2 9 -0.0160378091 3 5 0.0126005100 2 2 -0.0125291875 2 54 -0.0114222001 3 33 0.0111122855 4 17 -0.0110172596 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987356 3 3 8 8 -0.0408717845 4 4 7 7 -0.0255561959 3 3 1 8 -0.0241241894 3 3 8 1 -0.0241241894 2 2 7 7 -0.0223123981 4 4 1 8 -0.0221257241 4 4 8 1 -0.0221257241 2 3 7 8 -0.0203413975 3 2 8 7 -0.0203413975 SCF energy (wfn) = -112.752278966334416 Reference energy (file100) = -112.752278966335098 Opposite-spin MP2 correlation energy = -0.222763056545115 Same-spin MP2 correlation energy = -0.080080571015415 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843627560531 * MP2 total energy = -113.055122593895632 Opposite-spin CCSD correlation energy = -0.241526816782553 Same-spin CCSD correlation energy = -0.067580738395652 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107555178204 * CCSD total energy = -113.061386521513299 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141521853076735 SCF energy (wfn) = -112.752278966334416 Reference energy (file100) = -112.752278966335098 CCSD energy (file100) = -0.309107555178204 Total CCSD energy (file100) = -113.061386521513299 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854152104868 * CCSD(T) total energy = -113.074240673618164 Psi4 stopped on: Thursday, 06 November 2025 03:35PM Psi4 wall time for execution: 0:00:22.18 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, -0.0003490036088815899, 1.3021738883606564, -3.235111056147856, 0.000742011514594351, 3.0422188429368274e-16, -4.968320408906546, -0.0011675251073141495], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:35:57 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.001279384097 12.000000000000 O -0.000000000000 4.968320408907 -0.000349003609 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 0.000742011515 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 -0.001167525107 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59021.98724 B = 1717.25619 C = 1668.70502 [MHz] Nuclear repulsion = 22.141516544812653 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028525904E-03. Reciprocal condition number of the overlap matrix is 3.9059952262E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569062040897 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308702987618 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173657446524 -8.64954e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214276375930 -2.04062e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227647080091 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227877666323 -2.30586e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227891377520 -1.37112e-07 8.25713e-07 DIIS @RHF iter 7: -112.75227891881164 -5.03644e-09 1.32391e-07 DIIS @RHF iter 8: -112.75227891893566 -1.24018e-10 2.74408e-08 DIIS @RHF iter 9: -112.75227891894107 -5.41434e-12 5.44564e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254385 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617712 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964791 45A 1.003175 46A 1.030841 47A 1.064994 48A 1.065267 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960982 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434294 72A 2.620163 73A 2.983640 74A 3.297037 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835544 89A 5.873878 90A 7.072614 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227891894107 => Energetics <= Nuclear Repulsion Energy = 22.1415165448126530 One-Electron Energy = -197.3744966268095027 Two-Electron Energy = 62.4807011630557838 Total Energy = -112.7522789189410730 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 : 7.7291466 -7.8130433 -0.0838967 Dipole Y : -59.2682514 59.1572296 -0.1110218 Dipole Z : -0.0047797 0.0048843 0.0001045 Magnitude : 0.1391564 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:35:59 2025 Module time: user time = 16.32 seconds = 0.27 minutes system time = 0.42 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 7779.48 seconds = 129.66 minutes system time = 547.06 seconds = 9.12 minutes total time = 1103 seconds = 18.38 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6933538 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:36:04 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53670992586876 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14151654481265 SCF energy = -112.75227891894107 One-electron energy = -56.42250615438024 Two-electron energy = 24.06542061649492 Reference energy = -112.75227891894144 *** tstop() called on nod13 at Thu Nov 6 15:36:13 2025 Module time: user time = 41.99 seconds = 0.70 minutes system time = 5.44 seconds = 0.09 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 7828.68 seconds = 130.48 minutes system time = 552.87 seconds = 9.21 minutes total time = 1117 seconds = 18.62 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141516544812653 SCF energy (wfn) = -112.752278918941073 Reference energy (file100) = -112.752278918941442 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436782752892 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843678275289 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407483310814 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805186250211 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247659508111 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999813193350 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106081154449 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107386049089 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107609501567 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107960474453 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107754728198 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107592141999 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107628710602 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107596315363 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107594741631 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201919 2 7 0.0236700400 2 4 0.0173835020 3 1 0.0166435245 2 9 -0.0160377610 3 5 0.0126005280 2 2 -0.0125292160 2 54 -0.0114221992 3 33 0.0111122915 4 17 -0.0110172636 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987091 3 3 8 8 -0.0408717742 4 4 7 7 -0.0255562658 3 3 1 8 -0.0241241909 3 3 8 1 -0.0241241909 2 2 7 7 -0.0223124857 4 4 1 8 -0.0221257143 4 4 8 1 -0.0221257143 2 3 7 8 -0.0203414347 3 2 8 7 -0.0203414347 SCF energy (wfn) = -112.752278918941073 Reference energy (file100) = -112.752278918941442 Opposite-spin MP2 correlation energy = -0.222763091765301 Same-spin MP2 correlation energy = -0.080080586509988 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843678275289 * MP2 total energy = -113.055122597216737 Opposite-spin CCSD correlation energy = -0.241526849317626 Same-spin CCSD correlation energy = -0.067580745424005 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107594741631 * CCSD total energy = -113.061386513683075 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141516544812653 SCF energy (wfn) = -112.752278918941073 Reference energy (file100) = -112.752278918941442 CCSD energy (file100) = -0.309107594741631 Total CCSD energy (file100) = -113.061386513683075 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854160043033 * CCSD(T) total energy = -113.074240673726109 Psi4 stopped on: Thursday, 06 November 2025 03:36PM Psi4 wall time for execution: 0:00:26.48 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, 0.0003490036088815899, 1.3021738883606564, -3.235111056147856, -0.000742011514594351, 3.0422188429368274e-16, -4.968320408906546, 0.0011675251073141495], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:36:23 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 -0.001279384097 12.000000000000 O -0.000000000000 4.968320408907 0.000349003609 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 -0.000742011515 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 0.001167525107 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59021.98724 B = 1717.25619 C = 1668.70502 [MHz] Nuclear repulsion = 22.141516544812653 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028525904E-03. Reciprocal condition number of the overlap matrix is 3.9059952262E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569062040890 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308702987635 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173657446526 -8.64954e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214276375915 -2.04062e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227647080092 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227877666329 -2.30586e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227891377524 -1.37112e-07 8.25713e-07 DIIS @RHF iter 7: -112.75227891881163 -5.03638e-09 1.32391e-07 DIIS @RHF iter 8: -112.75227891893573 -1.24103e-10 2.74408e-08 DIIS @RHF iter 9: -112.75227891894095 -5.21538e-12 5.44565e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254385 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617712 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964791 45A 1.003175 46A 1.030841 47A 1.064994 48A 1.065267 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960982 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434294 72A 2.620163 73A 2.983640 74A 3.297037 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835544 89A 5.873878 90A 7.072614 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227891894095 => Energetics <= Nuclear Repulsion Energy = 22.1415165448126530 One-Electron Energy = -197.3744966268092469 Two-Electron Energy = 62.4807011630556559 Total Energy = -112.7522789189409451 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 : 7.7291466 -7.8130433 -0.0838967 Dipole Y : -59.2682514 59.1572296 -0.1110218 Dipole Z : 0.0047797 -0.0048843 -0.0001045 Magnitude : 0.1391564 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:36:25 2025 Module time: user time = 13.22 seconds = 0.22 minutes system time = 0.30 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 7935.91 seconds = 132.27 minutes system time = 560.16 seconds = 9.34 minutes total time = 1129 seconds = 18.82 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6933538 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:36:27 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53670992586859 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14151654481265 SCF energy = -112.75227891894095 One-electron energy = -56.42250615438046 Two-electron energy = 24.06542061649509 Reference energy = -112.75227891894130 *** tstop() called on nod13 at Thu Nov 6 15:36:35 2025 Module time: user time = 34.05 seconds = 0.57 minutes system time = 4.95 seconds = 0.08 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 7974.57 seconds = 132.91 minutes system time = 565.35 seconds = 9.42 minutes total time = 1139 seconds = 18.98 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141516544812653 SCF energy (wfn) = -112.752278918940945 Reference energy (file100) = -112.752278918941300 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436782752870 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843678275287 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407483310813 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805186250209 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247659508110 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999813193348 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106081154448 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107386049087 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107609501566 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107960474452 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107754728198 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107592141998 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107628710601 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107596315362 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107594741630 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201919 2 7 0.0236700400 2 4 0.0173835020 3 1 0.0166435245 2 9 -0.0160377610 3 5 0.0126005280 2 2 -0.0125292160 2 54 -0.0114221992 3 33 0.0111122915 4 17 -0.0110172636 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987091 3 3 8 8 -0.0408717742 4 4 7 7 -0.0255562658 3 3 1 8 -0.0241241909 3 3 8 1 -0.0241241909 2 2 7 7 -0.0223124857 4 4 1 8 -0.0221257143 4 4 8 1 -0.0221257143 2 3 7 8 -0.0203414347 3 2 8 7 -0.0203414347 SCF energy (wfn) = -112.752278918940945 Reference energy (file100) = -112.752278918941300 Opposite-spin MP2 correlation energy = -0.222763091765299 Same-spin MP2 correlation energy = -0.080080586509988 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843678275287 * MP2 total energy = -113.055122597216581 Opposite-spin CCSD correlation energy = -0.241526849317625 Same-spin CCSD correlation energy = -0.067580745424005 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107594741630 * CCSD total energy = -113.061386513682933 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141516544812653 SCF energy (wfn) = -112.752278918940945 Reference energy (file100) = -112.752278918941300 CCSD energy (file100) = -0.309107594741630 Total CCSD energy (file100) = -113.061386513682933 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854160043033 * CCSD(T) total energy = -113.074240673725967 Psi4 stopped on: Thursday, 06 November 2025 03:36PM Psi4 wall time for execution: 0:00:23.26 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0009973382531638724, 1.3021738883606564, -3.235111056147856, 0.0005211851946132303, 3.0422188429368274e-16, -4.968320408906546, -0.0013883514272952703], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:36:47 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 0.000997338253 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 0.000521185195 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 -0.001388351427 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02521 B = 1717.25622 C = 1668.70496 [MHz] Nuclear repulsion = 22.141520448028132 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028522395E-03. Reciprocal condition number of the overlap matrix is 3.9059944292E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569104243368 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308708839032 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173664103827 -8.64955e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214279870568 -2.04062e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227650567773 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227881153458 -2.30586e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227894864608 -1.37111e-07 8.25711e-07 DIIS @RHF iter 7: -112.75227895368229 -5.03621e-09 1.32390e-07 DIIS @RHF iter 8: -112.75227895380658 -1.24288e-10 2.74404e-08 DIIS @RHF iter 9: -112.75227895381184 -5.25802e-12 5.44561e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513984 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064998 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960983 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434294 72A 2.620163 73A 2.983640 74A 3.297037 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835544 89A 5.873878 90A 7.072614 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227895381184 => Energetics <= Nuclear Repulsion Energy = 22.1415204480281318 One-Electron Energy = -197.3745040725193860 Two-Electron Energy = 62.4807046706794154 Total Energy = -112.7522789538118388 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 : 7.7291468 -7.8130433 -0.0838965 Dipole Y : -59.2682511 59.1572296 -0.1110215 Dipole Z : -0.0080429 0.0079787 -0.0000642 Magnitude : 0.1391560 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:36:48 2025 Module time: user time = 12.45 seconds = 0.21 minutes system time = 0.33 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 8089.86 seconds = 134.83 minutes system time = 572.89 seconds = 9.55 minutes total time = 1152 seconds = 19.20 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6926297 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:36:50 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671187814238 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152044802813 SCF energy = -112.75227895381184 One-electron energy = -56.42250951546870 Two-electron energy = 24.06542199177077 Reference energy = -112.75227895381218 *** tstop() called on nod13 at Thu Nov 6 15:36:57 2025 Module time: user time = 32.76 seconds = 0.55 minutes system time = 5.02 seconds = 0.08 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 8126.96 seconds = 135.45 minutes system time = 578.10 seconds = 9.63 minutes total time = 1161 seconds = 19.35 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141520448028132 SCF energy (wfn) = -112.752278953811839 Reference energy (file100) = -112.752278953812180 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436410079972 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843641007997 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407463432096 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805159747016 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247630323151 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999784238886 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106052080108 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107356981832 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107580433363 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107931405979 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107725660147 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107563074151 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107599642701 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107567247498 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107565673773 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201776 2 7 0.0236699955 2 4 0.0173834859 3 1 0.0166435173 2 9 -0.0160377948 3 5 0.0126005149 2 2 -0.0125291961 2 54 -0.0114222007 3 33 0.0111122872 4 17 -0.0110172606 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987286 3 3 8 8 -0.0408717818 4 4 7 7 -0.0255562123 3 3 1 8 -0.0241241967 3 3 8 1 -0.0241241967 2 2 7 7 -0.0223124190 4 4 1 8 -0.0221257284 4 4 8 1 -0.0221257284 2 3 7 8 -0.0203414063 3 2 8 7 -0.0203414063 SCF energy (wfn) = -112.752278953811839 Reference energy (file100) = -112.752278953812180 Opposite-spin MP2 correlation energy = -0.222763065888017 Same-spin MP2 correlation energy = -0.080080575119980 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843641007997 * MP2 total energy = -113.055122594820176 Opposite-spin CCSD correlation energy = -0.241526825414799 Same-spin CCSD correlation energy = -0.067580740258974 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107565673773 * CCSD total energy = -113.061386519485950 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141520448028132 SCF energy (wfn) = -112.752278953811839 Reference energy (file100) = -112.752278953812180 CCSD energy (file100) = -0.309107565673773 Total CCSD energy (file100) = -113.061386519485950 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854154211070 * CCSD(T) total energy = -113.074240673697020 Psi4 stopped on: Thursday, 06 November 2025 03:37PM Psi4 wall time for execution: 0:00:18.87 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, -0.0009973382531638724, 1.3021738883606564, -3.235111056147856, -0.0005211851946132303, 3.0422188429368274e-16, -4.968320408906546, 0.0013883514272952703], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:37:06 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.302173888361 3.235111056148 0.000000000000 12.000000000000 O -0.000000000000 4.968320408907 -0.000997338253 15.994914619570 Gh(C) 1.302173888361 -3.235111056148 -0.000521185195 12.000000000000 Gh(O) 0.000000000000 -4.968320408907 0.001388351427 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02521 B = 1717.25622 C = 1668.70496 [MHz] Nuclear repulsion = 22.141520448028132 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028522395E-03. Reciprocal condition number of the overlap matrix is 3.9059944292E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569104243367 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308708839010 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173664103810 -8.64955e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214279870565 -2.04062e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227650567766 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227881153459 -2.30586e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227894864604 -1.37111e-07 8.25711e-07 DIIS @RHF iter 7: -112.75227895368239 -5.03636e-09 1.32390e-07 DIIS @RHF iter 8: -112.75227895380669 -1.24302e-10 2.74404e-08 DIIS @RHF iter 9: -112.75227895381170 -5.00222e-12 5.44561e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513984 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064998 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960983 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434294 72A 2.620163 73A 2.983640 74A 3.297037 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835544 89A 5.873878 90A 7.072614 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227895381170 => Energetics <= Nuclear Repulsion Energy = 22.1415204480281318 One-Electron Energy = -197.3745040725191302 Two-Electron Energy = 62.4807046706793017 Total Energy = -112.7522789538116967 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 : 7.7291468 -7.8130433 -0.0838965 Dipole Y : -59.2682511 59.1572296 -0.1110215 Dipole Z : 0.0080429 -0.0079787 0.0000642 Magnitude : 0.1391560 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:37:07 2025 Module time: user time = 12.85 seconds = 0.21 minutes system time = 0.33 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 8219.21 seconds = 136.99 minutes system time = 584.13 seconds = 9.74 minutes total time = 1171 seconds = 19.52 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6926297 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:37:09 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671187814246 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152044802813 SCF energy = -112.75227895381170 One-electron energy = -56.42250951546890 Two-electron energy = 24.06542199177094 Reference energy = -112.75227895381228 *** tstop() called on nod13 at Thu Nov 6 15:37:16 2025 Module time: user time = 32.90 seconds = 0.55 minutes system time = 4.52 seconds = 0.08 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 8256.31 seconds = 137.61 minutes system time = 588.83 seconds = 9.81 minutes total time = 1180 seconds = 19.67 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141520448028132 SCF energy (wfn) = -112.752278953811697 Reference energy (file100) = -112.752278953812279 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436410079969 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843641007997 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407463432097 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805159747018 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247630323151 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999784238887 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106052080108 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107356981833 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107580433364 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107931405980 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107725660148 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107563074152 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107599642703 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107567247500 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107565673774 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 0.0308201776 2 7 0.0236699955 2 4 0.0173834859 3 1 0.0166435173 2 9 -0.0160377948 3 5 0.0126005149 2 2 -0.0125291961 2 54 -0.0114222007 3 33 0.0111122872 4 17 -0.0110172606 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987286 3 3 8 8 -0.0408717818 4 4 7 7 -0.0255562123 3 3 1 8 -0.0241241967 3 3 8 1 -0.0241241967 2 2 7 7 -0.0223124190 4 4 1 8 -0.0221257284 4 4 8 1 -0.0221257284 2 3 7 8 -0.0203414063 3 2 8 7 -0.0203414063 SCF energy (wfn) = -112.752278953811697 Reference energy (file100) = -112.752278953812279 Opposite-spin MP2 correlation energy = -0.222763065888018 Same-spin MP2 correlation energy = -0.080080575119979 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843641007997 * MP2 total energy = -113.055122594820276 Opposite-spin CCSD correlation energy = -0.241526825414800 Same-spin CCSD correlation energy = -0.067580740258974 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107565673774 * CCSD total energy = -113.061386519486049 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141520448028132 SCF energy (wfn) = -112.752278953811697 Reference energy (file100) = -112.752278953812279 CCSD energy (file100) = -0.309107565673774 Total CCSD energy (file100) = -113.061386519486049 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854154211070 * CCSD(T) total energy = -113.074240673697119 Psi4 stopped on: Thursday, 06 November 2025 03:37PM Psi4 wall time for execution: 0:00:18.73 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Computations // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.235111056147856, 0.0, 3.0422188429368274e-16, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:37:24 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 0.000000000000 12.000000000000 O 0.000000000000 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.07007 B = 1717.25627 C = 1668.70504 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028515107E-03. Reciprocal condition number of the overlap matrix is 3.9059927311E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577765 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712351816 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173668100524 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214089275876 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227652435925 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227883232280 -2.30796e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227896956791 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227897461778 -5.04987e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227897474210 -1.24317e-10 3.62464e-08 DIIS @RHF iter 9: -112.75227897474717 -5.07328e-12 7.18028e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047855 2App 0.072837 8Ap 0.076537 9Ap 0.078297 10Ap 0.100470 3App 0.107841 11Ap 0.113460 12Ap 0.162523 4App 0.166737 13Ap 0.174139 14Ap 0.203888 5App 0.218626 15Ap 0.220967 16Ap 0.234801 6App 0.253681 17Ap 0.254384 18Ap 0.282476 19Ap 0.338517 20Ap 0.404687 7App 0.419229 21Ap 0.443018 8App 0.468612 22Ap 0.499094 23Ap 0.513984 9App 0.539132 24Ap 0.552098 25Ap 0.567849 26Ap 0.595017 10App 0.605702 27Ap 0.616934 11App 0.617711 28Ap 0.690515 29Ap 0.734680 12App 0.749855 30Ap 0.819006 31Ap 0.927217 32Ap 0.964792 13App 1.003175 33Ap 1.030841 34Ap 1.064999 14App 1.065263 35Ap 1.101672 15App 1.206817 36Ap 1.215801 16App 1.259580 37Ap 1.276109 38Ap 1.312608 39Ap 1.380264 40Ap 1.440330 17App 1.442314 41Ap 1.453919 18App 1.658125 19App 1.665619 42Ap 1.676411 43Ap 1.717200 20App 1.960983 44Ap 1.976525 45Ap 2.098877 46Ap 2.144492 47Ap 2.217286 21App 2.237649 48Ap 2.261165 22App 2.357139 49Ap 2.434293 50Ap 2.620164 51Ap 2.983640 23App 3.297038 52Ap 3.307407 24App 3.556190 53Ap 3.562906 54Ap 3.609780 25App 3.671580 55Ap 3.677115 56Ap 4.027781 57Ap 4.480021 26App 4.870868 58Ap 4.882426 27App 5.001004 59Ap 5.008352 60Ap 5.647773 28App 5.835545 61Ap 5.873878 62Ap 7.072617 63Ap 18.276910 64Ap 33.514299 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227897474717 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745085435692772 Two-Electron Energy = 62.4807067776721254 Total Energy = -112.7522789747471705 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 : -7.7291470 7.8130433 0.0838964 Dipole Y : 59.2682509 -59.1572296 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:37:26 2025 Module time: user time = 11.87 seconds = 0.20 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8338.41 seconds = 138.97 minutes system time = 594.51 seconds = 9.91 minutes total time = 1190 seconds = 19.83 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757169 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:37:28 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305010366 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897474717 One-electron energy = -56.42251153318065 Two-electron energy = 24.06542281738725 Reference energy = -112.75227897474709 *** tstop() called on nod13 at Thu Nov 6 15:37:32 2025 Module time: user time = 24.02 seconds = 0.40 minutes system time = 2.02 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 8366.69 seconds = 139.44 minutes system time = 596.68 seconds = 9.94 minutes total time = 1196 seconds = 19.93 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974747171 Reference energy (file100) = -112.752278974747085 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436186183835 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843618618383 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407451486734 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805143824273 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247612790846 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999766844903 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106034614100 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107339520108 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107562971060 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107913943515 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107708197936 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107545612061 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107582180580 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107549785400 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107548211680 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308201691 2 5 0.0236699694 2 3 0.0173834748 4 58 0.0166435031 2 6 -0.0160378189 4 59 -0.0126005057 2 1 0.0125291819 2 36 -0.0114222003 4 68 -0.0111122843 3 12 -0.0110172591 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421987407 4 4 60 60 -0.0408717866 3 3 5 5 -0.0255561823 4 4 58 60 0.0241241856 4 4 60 58 0.0241241856 2 2 5 5 -0.0223123804 3 3 58 60 0.0221257224 3 3 60 58 0.0221257224 2 4 5 60 0.0203413900 4 2 60 5 0.0203413900 SCF energy (wfn) = -112.752278974747171 Reference energy (file100) = -112.752278974747085 Opposite-spin MP2 correlation energy = -0.222763050341588 Same-spin MP2 correlation energy = -0.080080568276795 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843618618383 * MP2 total energy = -113.055122593365468 Opposite-spin CCSD correlation energy = -0.241526811056038 Same-spin CCSD correlation energy = -0.067580737155641 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107548211680 * CCSD total energy = -113.061386522958770 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974747171 Reference energy (file100) = -112.752278974747085 CCSD energy (file100) = -0.309107548211680 Total CCSD energy (file100) = -113.061386522958770 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854150708304 * CCSD(T) total energy = -113.074240673667063 Psi4 stopped on: Thursday, 06 November 2025 03:37PM Psi4 wall time for execution: 0:00:11.94 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, 0.0003490036088812857, 4.968320408906546, 0.0, 1.302522891969538, -3.235111056147856, 0.0, 0.0003490036088818941, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:37:36 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.303453272457 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000349003609 4.968320408907 0.000000000000 15.994914619570 C 1.302522891970 -3.235111056148 0.000000000000 12.000000000000 O 0.000349003609 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96633 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58949.04519 B = 1717.23496 C = 1668.62648 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8037211712E-03. Reciprocal condition number of the overlap matrix is 3.9080143219E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577755 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308705698597 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173661449619 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214082864170 -2.04042e-02 2.37187e-04 DIIS/ADIIS @RHF iter 4: -112.75227646002882 -1.35631e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227876798021 -2.30795e-06 5.15406e-06 DIIS @RHF iter 6: -112.75227890522456 -1.37244e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227891027409 -5.04953e-09 1.74753e-07 DIIS @RHF iter 8: -112.75227891039854 -1.24459e-10 3.62458e-08 DIIS @RHF iter 9: -112.75227891040363 -5.08749e-12 7.17956e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047857 2App 0.072838 8Ap 0.076538 9Ap 0.078296 10Ap 0.100468 3App 0.107840 11Ap 0.113456 12Ap 0.162527 4App 0.166738 13Ap 0.174122 14Ap 0.203873 5App 0.218601 15Ap 0.220957 16Ap 0.234798 6App 0.253680 17Ap 0.254364 18Ap 0.282473 19Ap 0.338515 20Ap 0.404704 7App 0.419227 21Ap 0.442975 8App 0.468612 22Ap 0.499101 23Ap 0.514025 9App 0.539168 24Ap 0.552088 25Ap 0.567823 26Ap 0.595023 10App 0.605710 27Ap 0.616940 11App 0.617664 28Ap 0.690484 29Ap 0.734650 12App 0.749852 30Ap 0.818929 31Ap 0.927215 32Ap 0.964681 13App 1.003057 33Ap 1.030684 34Ap 1.064992 14App 1.065239 35Ap 1.101642 15App 1.206814 36Ap 1.215789 16App 1.259475 37Ap 1.276037 38Ap 1.312513 39Ap 1.380239 40Ap 1.440341 17App 1.442395 41Ap 1.453977 18App 1.658125 19App 1.665606 42Ap 1.676419 43Ap 1.717164 20App 1.960981 44Ap 1.976520 45Ap 2.098562 46Ap 2.144395 47Ap 2.217274 21App 2.237620 48Ap 2.261186 22App 2.357295 49Ap 2.434414 50Ap 2.619352 51Ap 2.983624 23App 3.295840 52Ap 3.306211 24App 3.556186 53Ap 3.562728 54Ap 3.609070 25App 3.671579 55Ap 3.677110 56Ap 4.027764 57Ap 4.479603 26App 4.870777 58Ap 4.882332 27App 5.000863 59Ap 5.008196 60Ap 5.648259 28App 5.835046 61Ap 5.873338 62Ap 7.068813 63Ap 18.276377 64Ap 33.514205 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227891040363 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745079191573382 Two-Electron Energy = 62.4807062176037249 Total Energy = -112.7522789104036320 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 : -7.7340331 7.8179294 0.0838963 Dipole Y : 59.2682508 -59.1572296 0.1110212 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391557 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:37:38 2025 Module time: user time = 11.74 seconds = 0.20 minutes system time = 0.28 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8420.99 seconds = 140.35 minutes system time = 600.12 seconds = 10.00 minutes total time = 1202 seconds = 20.03 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760706 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:37:40 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305035425 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227891040363 One-electron energy = -56.42251093312264 Two-electron energy = 24.06542228192271 Reference energy = -112.75227891040420 *** tstop() called on nod13 at Thu Nov 6 15:37:44 2025 Module time: user time = 25.51 seconds = 0.43 minutes system time = 2.05 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 8450.86 seconds = 140.85 minutes system time = 602.30 seconds = 10.04 minutes total time = 1208 seconds = 20.13 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278910403632 Reference energy (file100) = -112.752278910404200 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435615747568 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843561574757 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407394563831 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805086350402 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247554466019 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999709109886 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105976857952 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107281704383 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107505199733 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107856158480 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107650399649 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107487823639 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107524390990 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107491997351 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107490423981 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308199917 2 5 0.0236728572 2 3 0.0173823697 4 58 0.0166438546 2 6 -0.0160304324 4 59 -0.0126001711 2 1 0.0125292365 2 36 -0.0114228498 4 68 -0.0111125058 3 12 -0.0110172414 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421982309 4 4 60 60 -0.0408713702 3 3 5 5 -0.0255608047 4 4 58 60 0.0241246736 4 4 60 58 0.0241246736 2 2 5 5 -0.0223189886 3 3 58 60 0.0221259990 3 3 60 58 0.0221259990 2 4 5 60 0.0203443304 4 2 60 5 0.0203443304 SCF energy (wfn) = -112.752278910403632 Reference energy (file100) = -112.752278910404200 Opposite-spin MP2 correlation energy = -0.222762999333721 Same-spin MP2 correlation energy = -0.080080562241036 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843561574757 * MP2 total energy = -113.055122471978962 Opposite-spin CCSD correlation energy = -0.241526760074557 Same-spin CCSD correlation energy = -0.067580730349424 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107490423981 * CCSD total energy = -113.061386400828184 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278910403632 Reference energy (file100) = -112.752278910404200 CCSD energy (file100) = -0.309107490423981 Total CCSD energy (file100) = -113.061386400828184 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854138757321 * CCSD(T) total energy = -113.074240539585503 Psi4 stopped on: Thursday, 06 November 2025 03:37PM Psi4 wall time for execution: 0:00:13.18 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, -0.0003490036088818941, 4.968320408906546, 0.0, 1.3018248847517748, -3.235111056147856, 0.0, -0.0003490036088812857, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:37:50 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.300894504264 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000349003609 4.968320408907 0.000000000000 15.994914619570 C 1.301824884752 -3.235111056148 0.000000000000 12.000000000000 O -0.000349003609 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97120 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59095.19734 B = 1717.27755 C = 1668.78352 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282382 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8019823190E-03. Reciprocal condition number of the overlap matrix is 3.9039724184E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577777 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308719008190 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173674754898 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214095691099 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227658872538 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227889670073 -2.30798e-06 5.15409e-06 DIIS @RHF iter 6: -112.75227903394695 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227903899659 -5.04964e-09 1.74755e-07 DIIS @RHF iter 8: -112.75227903912096 -1.24373e-10 3.62471e-08 DIIS @RHF iter 9: -112.75227903912641 -5.44276e-12 7.18100e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047852 2App 0.072837 8Ap 0.076535 9Ap 0.078299 10Ap 0.100473 3App 0.107842 11Ap 0.113463 12Ap 0.162519 4App 0.166736 13Ap 0.174156 14Ap 0.203903 5App 0.218651 15Ap 0.220977 16Ap 0.234804 6App 0.253682 17Ap 0.254404 18Ap 0.282479 19Ap 0.338518 20Ap 0.404670 7App 0.419230 21Ap 0.443062 8App 0.468612 22Ap 0.499087 23Ap 0.513942 9App 0.539097 24Ap 0.552108 25Ap 0.567875 26Ap 0.595012 10App 0.605693 27Ap 0.616927 11App 0.617758 28Ap 0.690546 29Ap 0.734711 12App 0.749858 30Ap 0.819084 31Ap 0.927219 32Ap 0.964902 13App 1.003292 33Ap 1.030998 34Ap 1.065005 14App 1.065286 35Ap 1.101702 15App 1.206821 36Ap 1.215813 16App 1.259685 37Ap 1.276181 38Ap 1.312703 39Ap 1.380290 40Ap 1.440319 17App 1.442232 41Ap 1.453861 18App 1.658125 19App 1.665631 42Ap 1.676403 43Ap 1.717235 20App 1.960984 44Ap 1.976530 45Ap 2.099189 46Ap 2.144591 47Ap 2.217297 21App 2.237677 48Ap 2.261145 22App 2.356983 49Ap 2.434173 50Ap 2.620977 51Ap 2.983656 23App 3.298237 52Ap 3.308603 24App 3.556194 53Ap 3.563080 54Ap 3.610496 25App 3.671581 55Ap 3.677121 56Ap 4.027798 57Ap 4.480441 26App 4.870958 58Ap 4.882520 27App 5.001146 59Ap 5.008507 60Ap 5.647284 28App 5.836044 61Ap 5.874419 62Ap 7.076424 63Ap 18.277444 64Ap 33.514394 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227903912641 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745091683937289 Two-Electron Energy = 62.4807073381173410 Total Energy = -112.7522790391264067 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 : -7.7242609 7.8081573 0.0838964 Dipole Y : 59.2682510 -59.1572296 0.1110214 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:37:52 2025 Module time: user time = 18.32 seconds = 0.31 minutes system time = 0.46 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8520.84 seconds = 142.01 minutes system time = 606.80 seconds = 10.11 minutes total time = 1216 seconds = 20.27 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760734 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:37:56 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304985254 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227903912641 One-electron energy = -56.42251213362137 Two-electron energy = 24.06542335319735 Reference energy = -112.75227903912658 *** tstop() called on nod13 at Thu Nov 6 15:38:04 2025 Module time: user time = 40.87 seconds = 0.68 minutes system time = 3.16 seconds = 0.05 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 8568.63 seconds = 142.81 minutes system time = 610.28 seconds = 10.17 minutes total time = 1228 seconds = 20.47 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279039126407 Reference energy (file100) = -112.752279039126577 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436756827013 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843675682701 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407508433339 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805201321510 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247671139310 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999824603229 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106092393572 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107397359135 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107620765690 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107971751857 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107766019527 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107603423789 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107639993475 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107607596756 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107606022685 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308203467 2 5 0.0236670968 2 3 0.0173845781 4 58 0.0166431515 2 6 -0.0160451800 4 59 -0.0126008402 2 1 0.0125291080 2 36 -0.0114215523 4 68 -0.0111120623 3 12 -0.0110172765 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421992510 4 4 60 60 -0.0408722036 3 3 5 5 -0.0255515903 4 4 58 60 0.0241236976 4 4 60 58 0.0241236976 2 2 5 5 -0.0223058048 3 3 58 60 0.0221254458 3 3 60 58 0.0221254458 2 4 5 60 0.0203384642 4 2 60 5 0.0203384642 SCF energy (wfn) = -112.752279039126407 Reference energy (file100) = -112.752279039126577 Opposite-spin MP2 correlation energy = -0.222763101369127 Same-spin MP2 correlation energy = -0.080080574313575 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843675682701 * MP2 total energy = -113.055122714809272 Opposite-spin CCSD correlation energy = -0.241526862057876 Same-spin CCSD correlation energy = -0.067580743964809 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107606022685 * CCSD total energy = -113.061386645149256 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279039126407 Reference energy (file100) = -112.752279039126577 CCSD energy (file100) = -0.309107606022685 Total CCSD energy (file100) = -113.061386645149256 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854162664988 * CCSD(T) total energy = -113.074240807814249 Psi4 stopped on: Thursday, 06 November 2025 03:38PM Psi4 wall time for execution: 0:00:19.81 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -3.0422188429368274e-16, 4.968669412515428, 0.0, 1.3021738883606564, -3.234762052538974, 0.0, 3.0422188429368274e-16, -4.967971405297664, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:38:09 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.233831672051 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968669412515 0.000000000000 15.994914619570 C 1.302173888361 -3.234762052539 0.000000000000 12.000000000000 O 0.000000000000 -4.967971405298 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96852 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59014.75744 B = 1717.46904 C = 1668.90010 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282384 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8033010582E-03. Reciprocal condition number of the overlap matrix is 3.9068699983E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577777 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308718865627 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173674842241 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214095972795 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227659152138 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227889949694 -2.30798e-06 5.15409e-06 DIIS @RHF iter 6: -112.75227903674279 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227904179241 -5.04961e-09 1.74755e-07 DIIS @RHF iter 8: -112.75227904191695 -1.24544e-10 3.62478e-08 DIIS @RHF iter 9: -112.75227904192225 -5.30065e-12 7.18183e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047857 2App 0.072839 8Ap 0.076536 9Ap 0.078299 10Ap 0.100481 3App 0.107851 11Ap 0.113465 12Ap 0.162515 4App 0.166737 13Ap 0.174153 14Ap 0.203884 5App 0.218617 15Ap 0.220965 16Ap 0.234803 6App 0.253681 17Ap 0.254395 18Ap 0.282481 19Ap 0.338513 20Ap 0.404686 7App 0.419224 21Ap 0.443021 8App 0.468635 22Ap 0.499107 23Ap 0.513960 9App 0.539142 24Ap 0.552106 25Ap 0.567866 26Ap 0.595020 10App 0.605700 27Ap 0.616945 11App 0.617734 28Ap 0.690541 29Ap 0.734695 12App 0.749860 30Ap 0.819101 31Ap 0.927219 32Ap 0.964660 13App 1.003027 33Ap 1.030783 34Ap 1.064983 14App 1.065278 35Ap 1.101688 15App 1.206817 36Ap 1.215802 16App 1.259466 37Ap 1.276004 38Ap 1.312609 39Ap 1.380222 40Ap 1.440334 17App 1.442422 41Ap 1.453999 18App 1.658133 19App 1.665627 42Ap 1.676434 43Ap 1.717231 20App 1.960985 44Ap 1.976521 45Ap 2.098522 46Ap 2.144498 47Ap 2.217292 21App 2.237612 48Ap 2.261132 22App 2.357360 49Ap 2.434494 50Ap 2.619118 51Ap 2.983641 23App 3.295445 52Ap 3.305886 24App 3.556198 53Ap 3.562719 54Ap 3.608883 25App 3.671580 55Ap 3.677116 56Ap 4.027788 57Ap 4.479472 26App 4.870757 58Ap 4.882304 27App 5.000823 59Ap 5.008156 60Ap 5.648419 28App 5.834909 61Ap 5.873317 62Ap 7.067585 63Ap 18.276212 64Ap 33.514179 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227904192225 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745091147764867 Two-Electron Energy = 62.4807072817042624 Total Energy = -112.7522790419222360 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 : -7.7291467 7.8130433 0.0838967 Dipole Y : 59.2633649 -59.1523436 0.1110214 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391560 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:38:11 2025 Module time: user time = 12.23 seconds = 0.20 minutes system time = 0.32 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8631.32 seconds = 143.86 minutes system time = 614.91 seconds = 10.25 minutes total time = 1235 seconds = 20.58 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757384 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:38:13 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304805728 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227904192225 One-electron energy = -56.42251211114502 Two-electron energy = 24.06542332612990 Reference energy = -112.75227904192242 *** tstop() called on nod13 at Thu Nov 6 15:38:18 2025 Module time: user time = 31.13 seconds = 0.52 minutes system time = 2.45 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 8666.70 seconds = 144.45 minutes system time = 617.51 seconds = 10.29 minutes total time = 1242 seconds = 20.70 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279041922250 Reference energy (file100) = -112.752279041922421 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028437238749359 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843723874936 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407551891316 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805246146329 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247716805970 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999870183068 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106137931598 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107442957776 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107666331557 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309108017326236 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107811604894 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107649002036 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107685572657 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107653173346 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107651598968 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308201042 2 5 0.0236623212 2 3 0.0173863482 4 58 0.0166448695 2 6 -0.0160442352 4 59 -0.0125989559 2 1 0.0125289730 2 36 -0.0114230799 4 68 -0.0111119688 3 12 -0.0110170010 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421985164 4 4 60 60 -0.0408715175 3 3 5 5 -0.0255413246 4 4 58 60 0.0241261377 4 4 60 58 0.0241261377 2 2 5 5 -0.0222971512 3 3 58 60 0.0221275019 3 3 60 58 0.0221275019 2 4 5 60 0.0203342834 4 2 60 5 0.0203342834 SCF energy (wfn) = -112.752279041922250 Reference energy (file100) = -112.752279041922421 Opposite-spin MP2 correlation energy = -0.222763142781175 Same-spin MP2 correlation energy = -0.080080581093761 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843723874936 * MP2 total energy = -113.055122765797350 Opposite-spin CCSD correlation energy = -0.241526902101716 Same-spin CCSD correlation energy = -0.067580749497252 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107651598968 * CCSD total energy = -113.061386693521385 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279041922250 Reference energy (file100) = -112.752279041922421 CCSD energy (file100) = -0.309107651598968 Total CCSD energy (file100) = -113.061386693521385 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854168699138 * CCSD(T) total energy = -113.074240862220520 Psi4 stopped on: Thursday, 06 November 2025 03:38PM Psi4 wall time for execution: 0:00:15.69 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, -3.0422188429368274e-16, 4.967971405297664, 0.0, 1.3021738883606564, -3.2354600597567376, 0.0, 3.0422188429368274e-16, -4.968669412515428, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:38:25 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.236390440244 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.967971405298 0.000000000000 15.994914619570 C 1.302173888361 -3.235460059757 0.000000000000 12.000000000000 O 0.000000000000 -4.968669412515 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96901 B = 0.05727 C = 0.05566 [cm^-1] Rotational constants: A = 59029.38414 B = 1717.04347 C = 1668.50994 [MHz] Nuclear repulsion = 22.141522791149978 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282367 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8024014200E-03. Reciprocal condition number of the overlap matrix is 3.9051141052E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577755 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308705840931 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173661362257 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214082582835 -2.04042e-02 2.37187e-04 DIIS/ADIIS @RHF iter 4: -112.75227645723594 -1.35631e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227876518791 -2.30795e-06 5.15406e-06 DIIS @RHF iter 6: -112.75227890243198 -1.37244e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227890748158 -5.04960e-09 1.74753e-07 DIIS @RHF iter 8: -112.75227890760611 -1.24530e-10 3.62451e-08 DIIS @RHF iter 9: -112.75227890761143 -5.31486e-12 7.17874e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047852 2App 0.072836 8Ap 0.076537 9Ap 0.078296 10Ap 0.100459 3App 0.107831 11Ap 0.113455 12Ap 0.162532 4App 0.166738 13Ap 0.174124 14Ap 0.203892 5App 0.218635 15Ap 0.220968 16Ap 0.234798 6App 0.253681 17Ap 0.254373 18Ap 0.282471 19Ap 0.338520 20Ap 0.404689 7App 0.419233 21Ap 0.443016 8App 0.468589 22Ap 0.499081 23Ap 0.514007 9App 0.539123 24Ap 0.552090 25Ap 0.567833 26Ap 0.595014 10App 0.605704 27Ap 0.616922 11App 0.617688 28Ap 0.690489 29Ap 0.734666 12App 0.749849 30Ap 0.818911 31Ap 0.927216 32Ap 0.964923 13App 1.003323 33Ap 1.030899 34Ap 1.065015 14App 1.065247 35Ap 1.101656 15App 1.206818 36Ap 1.215799 16App 1.259694 37Ap 1.276214 38Ap 1.312608 39Ap 1.380307 40Ap 1.440326 17App 1.442205 41Ap 1.453838 18App 1.658117 19App 1.665610 42Ap 1.676387 43Ap 1.717168 20App 1.960980 44Ap 1.976529 45Ap 2.099231 46Ap 2.144488 47Ap 2.217279 21App 2.237686 48Ap 2.261199 22App 2.356918 49Ap 2.434092 50Ap 2.621214 51Ap 2.983639 23App 3.298634 52Ap 3.308930 24App 3.556182 53Ap 3.563087 54Ap 3.610687 25App 3.671580 55Ap 3.677114 56Ap 4.027775 57Ap 4.480573 26App 4.870978 58Ap 4.882549 27App 5.001186 59Ap 5.008548 60Ap 5.647122 28App 5.836183 61Ap 5.874441 62Ap 7.077658 63Ap 18.277610 64Ap 33.514419 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227890761143 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499777 One-Electron Energy = -197.3745079724957634 Two-Electron Energy = 62.4807062737343486 Total Energy = -112.7522789076114407 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 : -7.7291473 7.8130433 0.0838961 Dipole Y : 59.2731369 -59.1621157 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391556 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:38:27 2025 Module time: user time = 12.26 seconds = 0.20 minutes system time = 0.28 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8743.13 seconds = 145.72 minutes system time = 622.94 seconds = 10.38 minutes total time = 1251 seconds = 20.85 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756964 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:38:29 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305214652 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227890761143 One-electron energy = -56.42251095549515 Two-electron energy = 24.06542230888035 Reference energy = -112.75227890761134 *** tstop() called on nod13 at Thu Nov 6 15:38:33 2025 Module time: user time = 24.65 seconds = 0.41 minutes system time = 2.42 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 8772.01 seconds = 146.20 minutes system time = 625.55 seconds = 10.43 minutes total time = 1257 seconds = 20.95 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278907611426 Reference energy (file100) = -112.752278907611341 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435135069028 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843513506903 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407351218349 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805041642278 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247508918104 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999663648423 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105931438355 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107236224247 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107459752325 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107810702574 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107604932757 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107442363864 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107478930282 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107446539235 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107444966171 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308202342 2 5 0.0236776407 2 3 0.0173805998 4 58 0.0166421356 2 6 -0.0160313564 4 59 -0.0126020559 2 1 0.0125293866 2 36 -0.0114213185 4 68 -0.0111125989 3 12 -0.0110175172 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421989656 4 4 60 60 -0.0408720567 3 3 5 5 -0.0255710892 4 4 58 60 0.0241222322 4 4 60 58 0.0241222322 2 2 5 5 -0.0223276657 3 3 58 60 0.0221239415 3 3 60 58 0.0221239415 2 4 5 60 0.0203485201 4 2 60 5 0.0203485201 SCF energy (wfn) = -112.752278907611426 Reference energy (file100) = -112.752278907611341 Opposite-spin MP2 correlation energy = -0.222762958026528 Same-spin MP2 correlation energy = -0.080080555480375 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843513506903 * MP2 total energy = -113.055122421118242 Opposite-spin CCSD correlation energy = -0.241526720132577 Same-spin CCSD correlation energy = -0.067580724833594 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107444966171 * CCSD total energy = -113.061386352577514 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278907611426 Reference energy (file100) = -112.752278907611341 CCSD energy (file100) = -0.309107444966171 Total CCSD energy (file100) = -113.061386352577514 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854132742564 * CCSD(T) total energy = -113.074240485320075 Psi4 stopped on: Thursday, 06 November 2025 03:38PM Psi4 wall time for execution: 0:00:13.40 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0009973382531641766, 4.968320408906546, 0.0, 1.3027437182895192, -3.235111056147856, 0.0, 0.0005698299288630147, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:38:38 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000997338253 4.968320408907 0.000000000000 15.994914619570 C 1.302743718290 -3.235111056148 0.000000000000 12.000000000000 O 0.000569829929 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96950 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59044.13787 B = 1717.20845 C = 1668.67752 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8024975396E-03. Reciprocal condition number of the overlap matrix is 3.9052122463E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577765 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308710461120 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173666295601 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214087530155 -2.04042e-02 2.37187e-04 DIIS/ADIIS @RHF iter 4: -112.75227650684718 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227881480785 -2.30796e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227895205308 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227895710248 -5.04940e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227895722718 -1.24700e-10 3.62464e-08 DIIS @RHF iter 9: -112.75227895723241 -5.22959e-12 7.18015e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047853 2App 0.072837 8Ap 0.076538 9Ap 0.078298 10Ap 0.100467 3App 0.107838 11Ap 0.113459 12Ap 0.162526 4App 0.166737 13Ap 0.174136 14Ap 0.203895 5App 0.218637 15Ap 0.220973 16Ap 0.234797 6App 0.253679 17Ap 0.254388 18Ap 0.282476 19Ap 0.338517 20Ap 0.404682 7App 0.419230 21Ap 0.443032 8App 0.468607 22Ap 0.499092 23Ap 0.513984 9App 0.539124 24Ap 0.552094 25Ap 0.567844 26Ap 0.595011 10App 0.605698 27Ap 0.616932 11App 0.617713 28Ap 0.690507 29Ap 0.734683 12App 0.749855 30Ap 0.819011 31Ap 0.927216 32Ap 0.964856 13App 1.003246 33Ap 1.030916 34Ap 1.064994 14App 1.065267 35Ap 1.101681 15App 1.206818 36Ap 1.215805 16App 1.259637 37Ap 1.276153 38Ap 1.312637 39Ap 1.380281 40Ap 1.440325 17App 1.442263 41Ap 1.453875 18App 1.658126 19App 1.665617 42Ap 1.676414 43Ap 1.717184 20App 1.960983 44Ap 1.976531 45Ap 2.099065 46Ap 2.144520 47Ap 2.217282 21App 2.237663 48Ap 2.261156 22App 2.357040 49Ap 2.434201 50Ap 2.620654 51Ap 2.983644 23App 3.297771 52Ap 3.308125 24App 3.556189 53Ap 3.563000 54Ap 3.610212 25App 3.671580 55Ap 3.677115 56Ap 4.027784 57Ap 4.480276 26App 4.870920 58Ap 4.882480 27App 5.001089 59Ap 5.008444 60Ap 5.647471 28App 5.835845 61Ap 5.874179 62Ap 7.074942 63Ap 18.277233 64Ap 33.514355 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227895723241 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745083633962167 Two-Electron Energy = 62.4807066150138297 Total Energy = -112.7522789572324058 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 : -7.7371245 7.8210209 0.0838964 Dipole Y : 59.2682509 -59.1572296 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:38:41 2025 Module time: user time = 13.20 seconds = 0.22 minutes system time = 0.25 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 8836.66 seconds = 147.28 minutes system time = 629.52 seconds = 10.49 minutes total time = 1265 seconds = 21.08 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814768 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:38:42 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305021946 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227895723241 One-electron energy = -56.42251136337148 Two-electron energy = 24.06542266520831 Reference energy = -112.75227895723266 *** tstop() called on nod13 at Thu Nov 6 15:38:46 2025 Module time: user time = 26.46 seconds = 0.44 minutes system time = 1.83 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 8867.63 seconds = 147.79 minutes system time = 631.51 seconds = 10.53 minutes total time = 1270 seconds = 21.17 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278957232406 Reference energy (file100) = -112.752278957232662 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436024951313 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843602495131 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407435678203 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805127793793 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247596623373 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999750845843 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106018589166 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107323487493 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107546950817 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107897918535 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107692164523 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107529584055 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107566151881 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107533758691 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107532185345 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308201228 2 5 0.0236701832 2 3 0.0173832534 4 58 0.0166430374 2 6 -0.0160393628 4 59 -0.0126012145 2 1 0.0125290710 2 36 -0.0114216687 4 68 -0.0111122648 3 12 -0.0110172180 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421985990 4 4 60 60 -0.0408717081 3 3 5 5 -0.0255567780 4 4 58 60 0.0241235117 4 4 60 58 0.0241235117 2 2 5 5 -0.0223131921 3 3 58 60 0.0221250491 3 3 60 58 0.0221250491 2 4 5 60 0.0203417249 4 2 60 5 0.0203417249 SCF energy (wfn) = -112.752278957232406 Reference energy (file100) = -112.752278957232662 Opposite-spin MP2 correlation energy = -0.222763036304829 Same-spin MP2 correlation energy = -0.080080566190303 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843602495131 * MP2 total energy = -113.055122559727792 Opposite-spin CCSD correlation energy = -0.241526796970067 Same-spin CCSD correlation energy = -0.067580735215279 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107532185345 * CCSD total energy = -113.061386489418013 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278957232406 Reference energy (file100) = -112.752278957232662 CCSD energy (file100) = -0.309107532185345 Total CCSD energy (file100) = -113.061386489418013 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854147190810 * CCSD(T) total energy = -113.074240636608820 Psi4 stopped on: Thursday, 06 November 2025 03:38PM Psi4 wall time for execution: 0:00:12.85 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0009973382531635682, 4.968320408906546, 0.0, 1.3016040584317936, -3.235111056147856, 0.0, -0.0005698299288624063, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:38:51 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000997338253 4.968320408907 0.000000000000 15.994914619570 C 1.301604058432 -3.235111056148 0.000000000000 12.000000000000 O -0.000569829929 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96803 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59000.00333 B = 1717.30401 C = 1668.73247 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282379 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8032056640E-03. Reciprocal condition number of the overlap matrix is 3.9067736843E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577754 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308714242155 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173669905127 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214091021365 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227654186965 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227884983582 -2.30797e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227898708096 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227899213048 -5.04953e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227899225501 -1.24530e-10 3.62465e-08 DIIS @RHF iter 9: -112.75227899226007 -5.05906e-12 7.18042e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047857 2App 0.072838 8Ap 0.076535 9Ap 0.078297 10Ap 0.100473 3App 0.107844 11Ap 0.113461 12Ap 0.162521 4App 0.166737 13Ap 0.174142 14Ap 0.203881 5App 0.218615 15Ap 0.220961 16Ap 0.234804 6App 0.253683 17Ap 0.254380 18Ap 0.282476 19Ap 0.338516 20Ap 0.404693 7App 0.419228 21Ap 0.443004 8App 0.468617 22Ap 0.499097 23Ap 0.513983 9App 0.539141 24Ap 0.552102 25Ap 0.567854 26Ap 0.595023 10App 0.605706 27Ap 0.616935 11App 0.617709 28Ap 0.690523 29Ap 0.734678 12App 0.749854 30Ap 0.819001 31Ap 0.927218 32Ap 0.964728 13App 1.003104 33Ap 1.030767 34Ap 1.065003 14App 1.065258 35Ap 1.101663 15App 1.206817 36Ap 1.215797 16App 1.259523 37Ap 1.276065 38Ap 1.312579 39Ap 1.380248 40Ap 1.440336 17App 1.442364 41Ap 1.453963 18App 1.658124 19App 1.665620 42Ap 1.676408 43Ap 1.717215 20App 1.960982 44Ap 1.976520 45Ap 2.098688 46Ap 2.144465 47Ap 2.217289 21App 2.237635 48Ap 2.261175 22App 2.357238 49Ap 2.434386 50Ap 2.619674 51Ap 2.983636 23App 3.296305 52Ap 3.306688 24App 3.556191 53Ap 3.562812 54Ap 3.609351 25App 3.671580 55Ap 3.677115 56Ap 4.027779 57Ap 4.479767 26App 4.870816 58Ap 4.882372 27App 5.000919 59Ap 5.008259 60Ap 5.648073 28App 5.835245 61Ap 5.873578 62Ap 7.070293 63Ap 18.276587 64Ap 33.514243 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227899226007 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745087237290079 Two-Electron Energy = 62.4807069403189459 Total Energy = -112.7522789922600737 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 : -7.7211694 7.8050657 0.0838963 Dipole Y : 59.2682509 -59.1572296 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:38:53 2025 Module time: user time = 11.46 seconds = 0.19 minutes system time = 0.27 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8922.96 seconds = 148.72 minutes system time = 635.30 seconds = 10.59 minutes total time = 1277 seconds = 21.28 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814923 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:38:55 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304998831 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227899226007 One-electron energy = -56.42251170297047 Two-electron energy = 24.06542296954818 Reference energy = -112.75227899226061 *** tstop() called on nod13 at Thu Nov 6 15:38:58 2025 Module time: user time = 21.69 seconds = 0.36 minutes system time = 1.84 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 8948.86 seconds = 149.15 minutes system time = 637.22 seconds = 10.62 minutes total time = 1282 seconds = 21.37 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278992260074 Reference energy (file100) = -112.752278992260614 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436347391841 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843634739184 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407467293011 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805159852542 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247628956066 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999782841747 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106050636819 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107355550498 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107578989083 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107929966273 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107724229128 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107561637845 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107598207058 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107565809888 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107564235792 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308202153 2 5 0.0236697553 2 3 0.0173836959 4 58 0.0166439686 2 6 -0.0160362753 4 59 -0.0125997970 2 1 0.0125292877 2 36 -0.0114227308 4 68 -0.0111123038 3 12 -0.0110173001 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421988825 4 4 60 60 -0.0408718653 3 3 5 5 -0.0255555861 4 4 58 60 0.0241248593 4 4 60 58 0.0241248593 2 2 5 5 -0.0223115681 3 3 58 60 0.0221263955 3 3 60 58 0.0221263955 2 4 5 60 0.0203410547 4 2 60 5 0.0203410547 SCF energy (wfn) = -112.752278992260074 Reference energy (file100) = -112.752278992260614 Opposite-spin MP2 correlation energy = -0.222763064376081 Same-spin MP2 correlation energy = -0.080080570363103 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843634739184 * MP2 total energy = -113.055122626999804 Opposite-spin CCSD correlation energy = -0.241526825139864 Same-spin CCSD correlation energy = -0.067580739095929 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107564235792 * CCSD total energy = -113.061386556496402 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278992260074 Reference energy (file100) = -112.752278992260614 CCSD energy (file100) = -0.309107564235792 Total CCSD energy (file100) = -113.061386556496402 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854154225419 * CCSD(T) total energy = -113.074240710721824 Psi4 stopped on: Thursday, 06 November 2025 03:39PM Psi4 wall time for execution: 0:00:10.72 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.967323070653382, 0.0, 1.3021738883606564, -3.2345412262189934, 0.0, 3.0422188429368274e-16, -4.967750578977683, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:39:02 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.967323070653 0.000000000000 15.994914619570 C 1.302173888361 -3.234541226219 0.000000000000 12.000000000000 O 0.000000000000 -4.967750578978 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96884 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59024.27892 B = 1717.73378 C = 1669.15769 [MHz] Nuclear repulsion = 22.141522791149985 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282392 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8022955898E-03. Reciprocal condition number of the overlap matrix is 3.9044366893E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577758 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308716474724 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173672246108 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214093325640 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227656498284 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227887295415 -2.30797e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227901020006 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227901524943 -5.04937e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227901537397 -1.24544e-10 3.62470e-08 DIIS @RHF iter 9: -112.75227901537922 -5.24381e-12 7.18100e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047855 2App 0.072837 8Ap 0.076535 9Ap 0.078298 10Ap 0.100468 3App 0.107839 11Ap 0.113462 12Ap 0.162522 4App 0.166737 13Ap 0.174140 14Ap 0.203895 5App 0.218629 15Ap 0.220975 16Ap 0.234800 6App 0.253683 17Ap 0.254373 18Ap 0.282482 19Ap 0.338515 20Ap 0.404694 7App 0.419215 21Ap 0.443034 8App 0.468609 22Ap 0.499101 23Ap 0.513997 9App 0.539149 24Ap 0.552120 25Ap 0.567854 26Ap 0.595025 10App 0.605717 27Ap 0.616945 11App 0.617712 28Ap 0.690530 29Ap 0.734679 12App 0.749856 30Ap 0.819048 31Ap 0.927217 32Ap 0.964907 13App 1.003270 33Ap 1.030886 34Ap 1.065051 14App 1.065264 35Ap 1.101682 15App 1.206817 36Ap 1.215806 16App 1.259670 37Ap 1.276179 38Ap 1.312678 39Ap 1.380288 40Ap 1.440336 17App 1.442247 41Ap 1.453900 18App 1.658128 19App 1.665623 42Ap 1.676419 43Ap 1.717222 20App 1.960984 44Ap 1.976548 45Ap 2.099129 46Ap 2.144526 47Ap 2.217295 21App 2.237685 48Ap 2.261203 22App 2.357009 49Ap 2.434246 50Ap 2.620821 51Ap 2.983652 23App 3.298014 52Ap 3.308358 24App 3.556193 53Ap 3.563026 54Ap 3.610391 25App 3.671580 55Ap 3.677116 56Ap 4.027788 57Ap 4.480359 26App 4.870942 58Ap 4.882518 27App 5.001116 59Ap 5.008474 60Ap 5.647379 28App 5.835938 61Ap 5.874262 62Ap 7.075708 63Ap 18.277346 64Ap 33.514375 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227901537922 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499848 One-Electron Energy = -197.3745089234650436 Two-Electron Energy = 62.4807071169358466 Total Energy = -112.7522790153792158 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 : -7.7291467 7.8130433 0.0838966 Dipole Y : 59.2602732 -59.1492520 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:39:04 2025 Module time: user time = 11.52 seconds = 0.19 minutes system time = 0.33 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8997.30 seconds = 149.96 minutes system time = 640.22 seconds = 10.67 minutes total time = 1288 seconds = 21.47 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757640 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:39:05 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304915206 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227901537922 One-electron energy = -56.42251189891343 Two-electron energy = 24.06542314153616 Reference energy = -112.75227901537934 *** tstop() called on nod13 at Thu Nov 6 15:39:09 2025 Module time: user time = 22.45 seconds = 0.37 minutes system time = 2.01 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9023.83 seconds = 150.40 minutes system time = 642.41 seconds = 10.71 minutes total time = 1293 seconds = 21.55 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149985 SCF energy (wfn) = -112.752279015379216 Reference energy (file100) = -112.752279015379344 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436665559533 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843666555953 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407497804596 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805190878821 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247660601796 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999814286449 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106082047913 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107387007938 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107610421302 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107961405261 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107755675369 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107593079074 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107629648937 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107597250372 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107595676116 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308200556 2 5 0.0236699313 2 3 0.0173851505 4 58 0.0166431420 2 6 -0.0160363925 4 59 -0.0126009987 2 1 0.0125273294 2 36 -0.0114226274 4 68 -0.0111122038 3 12 -0.0110173389 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421984125 4 4 60 60 -0.0408713727 3 3 5 5 -0.0255557277 4 4 58 60 0.0241235481 4 4 60 58 0.0241235481 2 2 5 5 -0.0223121242 3 3 58 60 0.0221251318 3 3 60 58 0.0221251318 2 4 5 60 0.0203411824 4 2 60 5 0.0203411824 SCF energy (wfn) = -112.752279015379216 Reference energy (file100) = -112.752279015379344 Opposite-spin MP2 correlation energy = -0.222763092634644 Same-spin MP2 correlation energy = -0.080080573921309 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843666555953 * MP2 total energy = -113.055122681935302 Opposite-spin CCSD correlation energy = -0.241526852811032 Same-spin CCSD correlation energy = -0.067580742865084 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107595676116 * CCSD total energy = -113.061386611055454 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149985 SCF energy (wfn) = -112.752279015379216 Reference energy (file100) = -112.752279015379344 CCSD energy (file100) = -0.309107595676116 Total CCSD energy (file100) = -113.061386611055454 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854159375566 * CCSD(T) total energy = -113.074240770431018 Psi4 stopped on: Thursday, 06 November 2025 03:39PM Psi4 wall time for execution: 0:00:11.16 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.96931774715971, 0.0, 1.3021738883606564, -3.2356808860767186, 0.0, 3.0422188429368274e-16, -4.968890238835409, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:39:13 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.969317747160 0.000000000000 15.994914619570 C 1.302173888361 -3.235680886077 0.000000000000 12.000000000000 O 0.000000000000 -4.968890238835 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96869 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59019.86200 B = 1716.77894 C = 1668.25255 [MHz] Nuclear repulsion = 22.141522791149978 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282362 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8034075228E-03. Reciprocal condition number of the overlap matrix is 3.9075491246E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577777 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308708233440 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173663959611 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214085230594 -2.04042e-02 2.37187e-04 DIIS/ADIIS @RHF iter 4: -112.75227648378076 -1.35631e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227879173643 -2.30796e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227892898091 -1.37244e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227893403050 -5.04959e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227893415500 -1.24501e-10 3.62459e-08 DIIS @RHF iter 9: -112.75227893416013 -5.13012e-12 7.17957e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047855 2App 0.072838 8Ap 0.076538 9Ap 0.078297 10Ap 0.100472 3App 0.107844 11Ap 0.113457 12Ap 0.162525 4App 0.166737 13Ap 0.174138 14Ap 0.203881 5App 0.218623 15Ap 0.220958 16Ap 0.234801 6App 0.253680 17Ap 0.254395 18Ap 0.282470 19Ap 0.338518 20Ap 0.404681 7App 0.419242 21Ap 0.443002 8App 0.468616 22Ap 0.499087 23Ap 0.513970 9App 0.539116 24Ap 0.552076 25Ap 0.567844 26Ap 0.595009 10App 0.605686 27Ap 0.616922 11App 0.617710 28Ap 0.690500 29Ap 0.734682 12App 0.749853 30Ap 0.818965 31Ap 0.927217 32Ap 0.964676 13App 1.003080 33Ap 1.030796 34Ap 1.064947 14App 1.065261 35Ap 1.101662 15App 1.206818 36Ap 1.215795 16App 1.259491 37Ap 1.276039 38Ap 1.312539 39Ap 1.380241 40Ap 1.440324 17App 1.442380 41Ap 1.453938 18App 1.658122 19App 1.665614 42Ap 1.676402 43Ap 1.717177 20App 1.960982 44Ap 1.976502 45Ap 2.098623 46Ap 2.144460 47Ap 2.217276 21App 2.237613 48Ap 2.261128 22App 2.357269 49Ap 2.434341 50Ap 2.619508 51Ap 2.983628 23App 3.296062 52Ap 3.306456 24App 3.556187 53Ap 3.562785 54Ap 3.609173 25App 3.671580 55Ap 3.677114 56Ap 4.027775 57Ap 4.479684 26App 4.870793 58Ap 4.882334 27App 5.000893 59Ap 5.008229 60Ap 5.648164 28App 5.835152 61Ap 5.873495 62Ap 7.069529 63Ap 18.276475 64Ap 33.514224 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227893416013 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499777 One-Electron Energy = -197.3745081640363424 Two-Electron Energy = 62.4807064387262301 Total Energy = -112.7522789341601310 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 : -7.7291472 7.8130433 0.0838961 Dipole Y : 59.2762286 -59.1652072 0.1110214 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391557 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:39:15 2025 Module time: user time = 11.97 seconds = 0.20 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9077.06 seconds = 151.28 minutes system time = 645.89 seconds = 10.76 minutes total time = 1299 seconds = 21.65 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756719 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:39:17 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305105426 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227893416013 One-electron energy = -56.42251116781379 Two-electron energy = 24.06542249355748 Reference energy = -112.75227893416059 *** tstop() called on nod13 at Thu Nov 6 15:39:21 2025 Module time: user time = 25.13 seconds = 0.42 minutes system time = 2.20 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9106.40 seconds = 151.77 minutes system time = 648.23 seconds = 10.80 minutes total time = 1305 seconds = 21.75 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278934160131 Reference energy (file100) = -112.752278934160586 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435707167580 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843570716758 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407405204444 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805096805877 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247565016483 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999719439739 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105987216654 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107292068657 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107515557183 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107866518141 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107660756881 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107498181421 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107534748597 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107502356801 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107500783616 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308202822 2 5 0.0236700177 2 3 0.0173817960 4 58 0.0166438636 2 6 -0.0160392317 4 59 -0.0126000136 2 1 0.0125310350 2 36 -0.0114217741 4 68 -0.0111123649 3 12 -0.0110171791 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421990680 4 4 60 60 -0.0408721994 3 3 5 5 -0.0255566558 4 4 58 60 0.0241248219 4 4 60 58 0.0241248219 2 2 5 5 -0.0223126577 3 3 58 60 0.0221263119 3 3 60 58 0.0221263119 2 4 5 60 0.0203416069 4 2 60 5 0.0203416069 SCF energy (wfn) = -112.752278934160131 Reference energy (file100) = -112.752278934160586 Opposite-spin MP2 correlation energy = -0.222763008080958 Same-spin MP2 correlation energy = -0.080080562635800 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843570716758 * MP2 total energy = -113.055122504877346 Opposite-spin CCSD correlation energy = -0.241526769333216 Same-spin CCSD correlation energy = -0.067580731450400 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107500783616 * CCSD total energy = -113.061386434944197 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278934160131 Reference energy (file100) = -112.752278934160586 CCSD energy (file100) = -0.309107500783616 Total CCSD energy (file100) = -113.061386434944197 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854142047789 * CCSD(T) total energy = -113.074240576991997 Psi4 stopped on: Thursday, 06 November 2025 03:39PM Psi4 wall time for execution: 0:00:12.60 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3010828732371804, -3.235111056147856, 0.0, 0.0008185214984328639, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:39:26 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.301082873237 -3.235111056148 0.000000000000 12.000000000000 O 0.000818521498 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97123 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59095.95771 B = 1717.24947 C = 1668.75761 [MHz] Nuclear repulsion = 22.153238349673124 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282381 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8019255016E-03. Reciprocal condition number of the overlap matrix is 3.9038624254E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81695767960647 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72326177214183 -9.06304e-01 4.01956e-03 DIIS/ADIIS @RHF iter 2: -112.73193540736592 -8.67364e-03 3.39533e-03 DIIS/ADIIS @RHF iter 3: -112.75224498594768 -2.03096e-02 2.37058e-04 DIIS/ADIIS @RHF iter 4: -112.75238041153219 -1.35426e-04 2.47264e-05 DIIS @RHF iter 5: -112.75238270410333 -2.29257e-06 5.13450e-06 DIIS @RHF iter 6: -112.75238283998173 -1.35878e-07 1.07785e-06 DIIS @RHF iter 7: -112.75238284494661 -4.96487e-09 1.70943e-07 DIIS @RHF iter 8: -112.75238284506700 -1.20394e-10 3.48815e-08 DIIS @RHF iter 9: -112.75238284507212 -5.11591e-12 7.03740e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679032 2Ap -11.381413 3Ap -1.517121 4Ap -0.806670 5Ap -0.633148 1App -0.633101 6Ap -0.556709 Virtual: 7Ap 0.047868 2App 0.072881 8Ap 0.076556 9Ap 0.078291 10Ap 0.100533 3App 0.107879 11Ap 0.113472 12Ap 0.162587 4App 0.166884 13Ap 0.174225 14Ap 0.203908 5App 0.218640 15Ap 0.220967 16Ap 0.234843 6App 0.253696 17Ap 0.254406 18Ap 0.282467 19Ap 0.338513 20Ap 0.404711 7App 0.419259 21Ap 0.443041 8App 0.468627 22Ap 0.499114 23Ap 0.513967 9App 0.539113 24Ap 0.552183 25Ap 0.567936 26Ap 0.595044 10App 0.605733 27Ap 0.616918 11App 0.617848 28Ap 0.690614 29Ap 0.734717 12App 0.749777 30Ap 0.819014 31Ap 0.927882 32Ap 0.964806 13App 1.003183 33Ap 1.030873 34Ap 1.065155 14App 1.065309 35Ap 1.101753 15App 1.206942 36Ap 1.215928 16App 1.259604 37Ap 1.276126 38Ap 1.312654 39Ap 1.380278 40Ap 1.440249 17App 1.442327 41Ap 1.453968 18App 1.658312 19App 1.665950 42Ap 1.676479 43Ap 1.717608 20App 1.961213 44Ap 1.976758 45Ap 2.098975 46Ap 2.145416 47Ap 2.218070 21App 2.237670 48Ap 2.261234 22App 2.357158 49Ap 2.434368 50Ap 2.620199 51Ap 2.984365 23App 3.297053 52Ap 3.307431 24App 3.556162 53Ap 3.562922 54Ap 3.609770 25App 3.671587 55Ap 3.677128 56Ap 4.028674 57Ap 4.480037 26App 4.870884 58Ap 4.882444 27App 5.001018 59Ap 5.008366 60Ap 5.647793 28App 5.835562 61Ap 5.873916 62Ap 7.072636 63Ap 18.276930 64Ap 33.514313 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75238284507212 => Energetics <= Nuclear Repulsion Energy = 22.1532383496731242 One-Electron Energy = -197.3968556506547714 Two-Electron Energy = 62.4912344559095274 Total Energy = -112.7523828450721055 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 : -7.7299398 7.8130454 0.0831056 Dipole Y : 59.2673612 -59.1572296 0.1101316 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1379692 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:39:27 2025 Module time: user time = 11.48 seconds = 0.19 minutes system time = 0.33 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 9165.06 seconds = 152.75 minutes system time = 652.48 seconds = 10.87 minutes total time = 1311 seconds = 21.85 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813224 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:39:29 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54257283227710 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15323834967312 SCF energy = -112.75238284507212 One-electron energy = -56.43259875778739 Two-electron energy = 24.06955039531901 Reference energy = -112.75238284507236 *** tstop() called on nod13 at Thu Nov 6 15:39:33 2025 Module time: user time = 22.27 seconds = 0.37 minutes system time = 1.96 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9191.48 seconds = 153.19 minutes system time = 654.60 seconds = 10.91 minutes total time = 1317 seconds = 21.95 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382845072120 Reference energy (file100) = -112.752382845072361 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027318065902651 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302731806590265 0.000e+00 0.000000 0.000000 0.000000 0.145443 1 -0.294347759007629 7.268e-02 0.017481 0.037152 0.037152 0.146780 2 -0.305725603261276 2.876e-02 0.015944 0.033187 0.033187 0.155722 3 -0.309160030617770 1.194e-02 0.019428 0.040489 0.040489 0.163367 4 -0.308912875903074 2.252e-03 0.019789 0.041121 0.041121 0.163579 5 -0.309018784502507 8.678e-04 0.019994 0.041537 0.041537 0.163501 6 -0.309020110645879 1.809e-04 0.020029 0.041611 0.041611 0.163399 7 -0.309020331201032 4.289e-05 0.020034 0.041623 0.041623 0.163378 8 -0.309020681370742 1.452e-05 0.020037 0.041628 0.041628 0.163373 9 -0.309020476909468 4.282e-06 0.020038 0.041630 0.041630 0.163373 10 -0.309020314914903 1.307e-06 0.020038 0.041630 0.041630 0.163372 11 -0.309020351328736 4.929e-07 0.020038 0.041630 0.041630 0.163372 12 -0.309020319040399 1.917e-07 0.020038 0.041630 0.041630 0.163372 13 -0.309020317486795 4.367e-08 0.020038 0.041630 0.041630 0.163372 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307777807 2 5 0.0235400795 2 3 0.0173259498 4 58 0.0165687608 2 6 -0.0161489462 4 59 -0.0125490834 2 1 0.0124598156 2 36 -0.0114221364 4 68 -0.0110980626 3 12 -0.0110098088 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422602353 4 4 60 60 -0.0408965883 3 3 5 5 -0.0254058571 4 4 58 60 0.0240636417 4 4 60 58 0.0240636417 2 2 5 5 -0.0221194423 3 3 58 60 0.0220904433 3 3 60 58 0.0220904433 2 4 5 60 0.0202595834 4 2 60 5 0.0202595834 SCF energy (wfn) = -112.752382845072120 Reference energy (file100) = -112.752382845072361 Opposite-spin MP2 correlation energy = -0.222685407263741 Same-spin MP2 correlation energy = -0.080046399326524 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302731806590265 * MP2 total energy = -113.055114651662620 Opposite-spin CCSD correlation energy = -0.241455080332461 Same-spin CCSD correlation energy = -0.067565237154334 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309020317486795 * CCSD total energy = -113.061403162559159 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382845072120 Reference energy (file100) = -112.752382845072361 CCSD energy (file100) = -0.309020317486795 Total CCSD energy (file100) = -113.061403162559159 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012836663183622 * CCSD(T) total energy = -113.074239825742779 Psi4 stopped on: Thursday, 06 November 2025 03:39PM Psi4 wall time for execution: 0:00:11.71 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3032649034841324, -3.235111056147856, 0.0, -0.0008185214984322554, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:39:38 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.303264903484 -3.235111056148 0.000000000000 12.000000000000 O -0.000818521498 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96630 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58948.27299 B = 1717.26306 C = 1668.65239 [MHz] Nuclear repulsion = 22.129808648327753 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282376 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8037781831E-03. Reciprocal condition number of the overlap matrix is 3.9081247496E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81442440631051 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72291047708218 -9.08486e-01 4.02737e-03 DIIS/ADIIS @RHF iter 2: -112.73153572895937 -8.62525e-03 3.40997e-03 DIIS/ADIIS @RHF iter 3: -112.75203516732466 -2.04994e-02 2.37318e-04 DIIS/ADIIS @RHF iter 4: -112.75217100640305 -1.35839e-04 2.48750e-05 DIIS @RHF iter 5: -112.75217332998871 -2.32359e-06 5.17376e-06 DIIS @RHF iter 6: -112.75217346861828 -1.38630e-07 1.10020e-06 DIIS @RHF iter 7: -112.75217347375421 -5.13593e-09 1.78666e-07 DIIS @RHF iter 8: -112.75217347388310 -1.28892e-10 3.76193e-08 DIIS @RHF iter 9: -112.75217347388883 -5.72697e-12 7.30916e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679065 2Ap -11.381920 3Ap -1.516283 4Ap -0.806568 5Ap -0.632636 1App -0.632589 6Ap -0.556840 Virtual: 7Ap 0.047841 2App 0.072793 8Ap 0.076517 9Ap 0.078304 10Ap 0.100407 3App 0.107803 11Ap 0.113448 12Ap 0.162459 4App 0.166590 13Ap 0.174054 14Ap 0.203868 5App 0.218612 15Ap 0.220966 16Ap 0.234759 6App 0.253667 17Ap 0.254362 18Ap 0.282485 19Ap 0.338520 20Ap 0.404664 7App 0.419198 21Ap 0.442995 8App 0.468597 22Ap 0.499074 23Ap 0.514000 9App 0.539152 24Ap 0.552011 25Ap 0.567763 26Ap 0.594991 10App 0.605670 27Ap 0.616949 11App 0.617574 28Ap 0.690415 29Ap 0.734644 12App 0.749932 30Ap 0.818999 31Ap 0.926550 32Ap 0.964778 13App 1.003167 33Ap 1.030810 34Ap 1.064844 14App 1.065216 35Ap 1.101591 15App 1.206693 36Ap 1.215674 16App 1.259557 37Ap 1.276092 38Ap 1.312562 39Ap 1.380250 40Ap 1.440411 17App 1.442300 41Ap 1.453869 18App 1.657932 19App 1.665294 42Ap 1.676341 43Ap 1.716792 20App 1.960753 44Ap 1.976292 45Ap 2.098774 46Ap 2.143566 47Ap 2.216506 21App 2.237628 48Ap 2.261099 22App 2.357120 49Ap 2.434219 50Ap 2.620129 51Ap 2.982918 23App 3.297023 52Ap 3.307383 24App 3.556218 53Ap 3.562891 54Ap 3.609791 25App 3.671573 55Ap 3.677103 56Ap 4.026889 57Ap 4.480005 26App 4.870851 58Ap 4.882408 27App 5.000990 59Ap 5.008337 60Ap 5.647752 28App 5.835528 61Ap 5.873840 62Ap 7.072598 63Ap 18.276890 64Ap 33.514285 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75217347388883 => Energetics <= Nuclear Repulsion Energy = 22.1298086483277530 One-Electron Energy = -197.3521614418656327 Two-Electron Energy = 62.4701793196490556 Total Energy = -112.7521734738888313 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 : -7.7283520 7.8130412 0.0846893 Dipole Y : 59.2691409 -59.1572296 0.1119113 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1403439 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:39:40 2025 Module time: user time = 13.71 seconds = 0.23 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9249.61 seconds = 154.16 minutes system time = 658.31 seconds = 10.97 minutes total time = 1324 seconds = 22.07 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813168 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:39:41 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53085398337413 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12980864832775 SCF energy = -112.75217347388883 One-electron energy = -56.41242300726356 Two-electron energy = 24.06129486842070 Reference energy = -112.75217347388923 *** tstop() called on nod13 at Thu Nov 6 15:39:45 2025 Module time: user time = 22.19 seconds = 0.37 minutes system time = 1.74 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9276.00 seconds = 154.60 minutes system time = 660.22 seconds = 11.00 minutes total time = 1329 seconds = 22.15 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752173473888831 Reference energy (file100) = -112.752173473889229 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029555709330076 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302955570933008 0.000e+00 0.000000 0.000000 0.000000 0.145587 1 -0.294467136426263 7.291e-02 0.017549 0.037306 0.037306 0.146830 2 -0.305884747890247 2.889e-02 0.015993 0.033300 0.033300 0.155773 3 -0.309335272871828 1.198e-02 0.019494 0.040640 0.040640 0.163441 4 -0.309086734514702 2.263e-03 0.019858 0.041278 0.041278 0.163655 5 -0.309193362948256 8.735e-04 0.020064 0.041698 0.041698 0.163575 6 -0.309194646296670 1.820e-04 0.020100 0.041772 0.041772 0.163472 7 -0.309194872649780 4.310e-05 0.020105 0.041784 0.041784 0.163451 8 -0.309195224423266 1.459e-05 0.020108 0.041790 0.041790 0.163446 9 -0.309195017383137 4.309e-06 0.020109 0.041792 0.041792 0.163446 10 -0.309194854201805 1.314e-06 0.020109 0.041792 0.041792 0.163445 11 -0.309194890925061 4.957e-07 0.020109 0.041792 0.041792 0.163446 12 -0.309194858423061 1.932e-07 0.020109 0.041792 0.041792 0.163445 13 -0.309194856829009 4.395e-08 0.020109 0.041792 0.041792 0.163445 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308624146 2 5 0.0237995054 2 3 0.0174409823 4 58 0.0167186625 2 6 -0.0159251748 4 59 -0.0126520568 2 1 0.0125990491 2 36 -0.0114220064 4 68 -0.0111265260 3 12 -0.0110247321 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421366470 4 4 60 60 -0.0408463164 3 3 5 5 -0.0257054207 4 4 58 60 0.0241847248 4 4 60 58 0.0241847248 2 2 5 5 -0.0225048353 3 3 58 60 0.0221609390 3 3 60 58 0.0221609390 2 4 5 60 0.0204223438 4 2 60 5 0.0204223438 SCF energy (wfn) = -112.752173473888831 Reference energy (file100) = -112.752173473889229 Opposite-spin MP2 correlation energy = -0.222840784603589 Same-spin MP2 correlation energy = -0.080114786329419 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302955570933008 * MP2 total energy = -113.055129044822237 Opposite-spin CCSD correlation energy = -0.241598605112107 Same-spin CCSD correlation energy = -0.067596251716902 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309194856829009 * CCSD total energy = -113.061368330718238 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752173473888831 Reference energy (file100) = -112.752173473889229 CCSD energy (file100) = -0.309194856829009 Total CCSD energy (file100) = -113.061368330718238 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012871678709735 * CCSD(T) total energy = -113.074240009427967 Psi4 stopped on: Thursday, 06 November 2025 03:39PM Psi4 wall time for execution: 0:00:11.74 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.236202071271332, 0.0, 3.0422188429368274e-16, -4.967501887408114, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:39:49 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.236202071271 0.000000000000 12.000000000000 O 0.000000000000 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96901 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59029.46141 B = 1717.32413 C = 1668.77502 [MHz] Nuclear repulsion = 22.157123290526940 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282383 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8021772744E-03. Reciprocal condition number of the overlap matrix is 3.9044306553E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81737747324190 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72331894967820 -9.05941e-01 4.01827e-03 DIIS/ADIIS @RHF iter 2: -112.73200052974668 -8.68158e-03 3.39291e-03 DIIS/ADIIS @RHF iter 3: -112.75227887315738 -2.02783e-02 2.37014e-04 DIIS/ADIIS @RHF iter 4: -112.75241422983764 -1.35357e-04 2.47020e-05 DIIS @RHF iter 5: -112.75241651731119 -2.28747e-06 5.12798e-06 DIIS @RHF iter 6: -112.75241665273704 -1.35426e-07 1.07421e-06 DIIS @RHF iter 7: -112.75241665767450 -4.93746e-09 1.69703e-07 DIIS @RHF iter 8: -112.75241665779338 -1.18874e-10 3.44306e-08 DIIS @RHF iter 9: -112.75241665779834 -4.95959e-12 6.98567e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679026 2Ap -11.381329 3Ap -1.517260 4Ap -0.806688 5Ap -0.633233 1App -0.633186 6Ap -0.556687 Virtual: 7Ap 0.047867 2App 0.072897 8Ap 0.076578 9Ap 0.078291 10Ap 0.100534 3App 0.107875 11Ap 0.113466 12Ap 0.162628 4App 0.166938 13Ap 0.174187 14Ap 0.203919 5App 0.218636 15Ap 0.220985 16Ap 0.234817 6App 0.253682 17Ap 0.254388 18Ap 0.282461 19Ap 0.338502 20Ap 0.404735 7App 0.419259 21Ap 0.443019 8App 0.468619 22Ap 0.499149 23Ap 0.514096 9App 0.539187 24Ap 0.552167 25Ap 0.567853 26Ap 0.595030 10App 0.605749 27Ap 0.616949 11App 0.617768 28Ap 0.690512 29Ap 0.734658 12App 0.749752 30Ap 0.818937 31Ap 0.928088 32Ap 0.964817 13App 1.003186 33Ap 1.030880 34Ap 1.065147 14App 1.065300 35Ap 1.101774 15App 1.206972 36Ap 1.215966 16App 1.259590 37Ap 1.276121 38Ap 1.312603 39Ap 1.380281 40Ap 1.440224 17App 1.442328 41Ap 1.453933 18App 1.658393 19App 1.666015 42Ap 1.676598 43Ap 1.717533 20App 1.961288 44Ap 1.976870 45Ap 2.099070 46Ap 2.145621 47Ap 2.218280 21App 2.237654 48Ap 2.261219 22App 2.357150 49Ap 2.434315 50Ap 2.620193 51Ap 2.984589 23App 3.297052 52Ap 3.307410 24App 3.556145 53Ap 3.562872 54Ap 3.609797 25App 3.671585 55Ap 3.677111 56Ap 4.028945 57Ap 4.480035 26App 4.870876 58Ap 4.882431 27App 5.001017 59Ap 5.008363 60Ap 5.647781 28App 5.835557 61Ap 5.873873 62Ap 7.072629 63Ap 18.276921 64Ap 33.514312 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75241665779834 => Energetics <= Nuclear Repulsion Energy = 22.1571232905269397 One-Electron Energy = -197.4042626571205687 Two-Electron Energy = 62.4947227087952797 Total Energy = -112.7524166577983351 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 : -7.7300376 7.8130433 0.0830057 Dipole Y : 59.2669420 -59.1572275 0.1097145 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1375762 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:39:51 2025 Module time: user time = 11.46 seconds = 0.19 minutes system time = 0.24 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9329.10 seconds = 155.49 minutes system time = 663.70 seconds = 11.06 minutes total time = 1335 seconds = 22.25 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757222 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:39:53 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54451596685480 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15712329052694 SCF energy = -112.75241665779834 One-electron energy = -56.43594054287405 Two-electron energy = 24.07091656140371 Reference energy = -112.75241665779821 *** tstop() called on nod13 at Thu Nov 6 15:39:57 2025 Module time: user time = 25.54 seconds = 0.43 minutes system time = 2.13 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9359.22 seconds = 155.99 minutes system time = 665.95 seconds = 11.10 minutes total time = 1341 seconds = 22.35 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752416657798335 Reference energy (file100) = -112.752416657798207 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3026945948104257 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302694594810426 0.000e+00 0.000000 0.000000 0.000000 0.145420 1 -0.294327791431887 7.265e-02 0.017470 0.037127 0.037127 0.146772 2 -0.305699069397787 2.874e-02 0.015936 0.033168 0.033168 0.155713 3 -0.309130832100691 1.193e-02 0.019417 0.040464 0.040464 0.163355 4 -0.308883908751071 2.250e-03 0.019778 0.041095 0.041095 0.163567 5 -0.308989698248399 8.669e-04 0.019982 0.041511 0.041511 0.163488 6 -0.308991031285318 1.807e-04 0.020017 0.041584 0.041584 0.163386 7 -0.308991251016378 4.285e-05 0.020023 0.041596 0.041596 0.163366 8 -0.308991600867790 1.451e-05 0.020025 0.041602 0.041602 0.163361 9 -0.308991396753056 4.277e-06 0.020026 0.041603 0.041603 0.163360 10 -0.308991235005742 1.306e-06 0.020026 0.041604 0.041604 0.163360 11 -0.308991271361892 4.923e-07 0.020026 0.041604 0.041604 0.163360 12 -0.308991239123806 1.914e-07 0.020026 0.041604 0.041604 0.163360 13 -0.308991237580068 4.361e-08 0.020026 0.041604 0.041604 0.163360 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307624683 2 5 0.0234971004 2 3 0.0173060949 4 58 0.0165432075 2 6 -0.0161815738 4 59 -0.0125348938 2 1 0.0124348473 2 36 -0.0114215457 4 68 -0.0110934941 3 12 -0.0110065841 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422768236 4 4 60 60 -0.0409017540 3 3 5 5 -0.0253537751 4 4 58 60 0.0240421194 4 4 60 58 0.0240421194 3 3 58 60 0.0220762835 3 3 60 58 0.0220762835 2 2 5 5 -0.0220620024 2 4 5 60 0.0202344370 4 2 60 5 0.0202344370 SCF energy (wfn) = -112.752416657798335 Reference energy (file100) = -112.752416657798207 Opposite-spin MP2 correlation energy = -0.222659532598313 Same-spin MP2 correlation energy = -0.080035062212113 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302694594810426 * MP2 total energy = -113.055111252608640 Opposite-spin CCSD correlation energy = -0.241431157223276 Same-spin CCSD correlation energy = -0.067560080356792 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308991237580068 * CCSD total energy = -113.061407895378281 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752416657798335 Reference energy (file100) = -112.752416657798207 CCSD energy (file100) = -0.308991237580068 Total CCSD energy (file100) = -113.061407895378281 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012830830386481 * CCSD(T) total energy = -113.074238725764758 Psi4 stopped on: Thursday, 06 November 2025 03:40PM Psi4 wall time for execution: 0:00:12.52 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.23402004102438, 0.0, 3.0422188429368274e-16, -4.969138930404979, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:40:02 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.234020041024 0.000000000000 12.000000000000 O 0.000000000000 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96852 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59014.68133 B = 1717.18833 C = 1668.63498 [MHz] Nuclear repulsion = 22.125938054979343 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282375 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8035252092E-03. Reciprocal condition number of the overlap matrix is 3.9075536223E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81400565570281 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72285195612419 -9.08846e-01 4.02867e-03 DIIS/ADIIS @RHF iter 2: -112.73146911474184 -8.61716e-03 3.41240e-03 DIIS/ADIIS @RHF iter 3: -112.75200013888741 -2.05310e-02 2.37363e-04 DIIS/ADIIS @RHF iter 4: -112.75213604776026 -1.35909e-04 2.49000e-05 DIIS @RHF iter 5: -112.75213837660323 -2.32884e-06 5.18035e-06 DIIS @RHF iter 6: -112.75213851569708 -1.39094e-07 1.10397e-06 DIIS @RHF iter 7: -112.75213852086227 -5.16519e-09 1.79980e-07 DIIS @RHF iter 8: -112.75213852099272 -1.30441e-10 3.80745e-08 DIIS @RHF iter 9: -112.75213852099867 -5.95435e-12 7.34988e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679071 2Ap -11.382003 3Ap -1.516144 4Ap -0.806551 5Ap -0.632552 1App -0.632504 6Ap -0.556862 Virtual: 7Ap 0.047842 2App 0.072777 8Ap 0.076495 9Ap 0.078304 10Ap 0.100406 3App 0.107807 11Ap 0.113454 12Ap 0.162417 4App 0.166537 13Ap 0.174092 14Ap 0.203857 5App 0.218616 15Ap 0.220949 16Ap 0.234785 6App 0.253681 17Ap 0.254380 18Ap 0.282491 19Ap 0.338531 20Ap 0.404640 7App 0.419198 21Ap 0.443017 8App 0.468605 22Ap 0.499039 23Ap 0.513871 9App 0.539077 24Ap 0.552029 25Ap 0.567846 26Ap 0.595004 10App 0.605654 27Ap 0.616917 11App 0.617655 28Ap 0.690518 29Ap 0.734703 12App 0.749957 30Ap 0.819075 31Ap 0.926343 32Ap 0.964767 13App 1.003164 33Ap 1.030802 34Ap 1.064853 14App 1.065225 35Ap 1.101571 15App 1.206663 36Ap 1.215636 16App 1.259571 37Ap 1.276097 38Ap 1.312613 39Ap 1.380248 40Ap 1.440436 17App 1.442299 41Ap 1.453905 18App 1.657847 19App 1.665233 42Ap 1.676223 43Ap 1.716867 20App 1.960677 44Ap 1.976180 45Ap 2.098673 46Ap 2.143364 47Ap 2.216303 21App 2.237643 48Ap 2.261114 22App 2.357128 49Ap 2.434272 50Ap 2.620134 51Ap 2.982696 23App 3.297023 52Ap 3.307403 24App 3.556235 53Ap 3.562941 54Ap 3.609764 25App 3.671576 55Ap 3.677120 56Ap 4.026619 57Ap 4.480007 26App 4.870859 58Ap 4.882421 27App 5.000992 59Ap 5.008340 60Ap 5.647764 28App 5.835533 61Ap 5.873883 62Ap 7.072604 63Ap 18.276898 64Ap 33.514287 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75213852099867 => Energetics <= Nuclear Repulsion Energy = 22.1259380549793434 One-Electron Energy = -197.3447797232043115 Two-Electron Energy = 62.4667031472262977 Total Energy = -112.7521385209986704 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 : -7.7282567 7.8130433 0.0847866 Dipole Y : 59.2695619 -59.1572317 0.1123302 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1407368 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:40:04 2025 Module time: user time = 12.96 seconds = 0.22 minutes system time = 0.36 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9416.75 seconds = 156.95 minutes system time = 669.34 seconds = 11.16 minutes total time = 1348 seconds = 22.47 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757125 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:40:06 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.52891803061044 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12593805497934 SCF energy = -112.75213852099867 One-electron energy = -56.40909162904017 Two-electron energy = 24.05993308367231 Reference energy = -112.75213852099895 *** tstop() called on nod13 at Thu Nov 6 15:40:09 2025 Module time: user time = 22.23 seconds = 0.37 minutes system time = 1.82 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 9443.15 seconds = 157.39 minutes system time = 671.28 seconds = 11.19 minutes total time = 1353 seconds = 22.55 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752138520998670 Reference energy (file100) = -112.752138520998955 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029927643478702 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302992764347870 0.000e+00 0.000000 0.000000 0.000000 0.145611 1 -0.294487030565887 7.295e-02 0.017560 0.037332 0.037332 0.146838 2 -0.305911240610281 2.891e-02 0.016001 0.033319 0.033319 0.155781 3 -0.309364432270312 1.199e-02 0.019505 0.040665 0.040665 0.163453 4 -0.309115662412046 2.265e-03 0.019870 0.041304 0.041304 0.163667 5 -0.309222410690068 8.744e-04 0.020076 0.041725 0.041725 0.163587 6 -0.309223686924625 1.821e-04 0.020112 0.041799 0.041799 0.163484 7 -0.309223914100259 4.314e-05 0.020117 0.041811 0.041811 0.163463 8 -0.309224266191166 1.460e-05 0.020120 0.041817 0.041817 0.163459 9 -0.309224058798571 4.314e-06 0.020121 0.041819 0.041819 0.163458 10 -0.309223895367032 1.316e-06 0.020121 0.041819 0.041819 0.163458 11 -0.309223932147931 4.963e-07 0.020121 0.041819 0.041819 0.163458 12 -0.309223899595675 1.935e-07 0.020121 0.041819 0.041819 0.163458 13 -0.309223897991569 4.400e-08 0.020121 0.041819 0.041819 0.163458 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308775415 2 5 0.0238402804 2 3 0.0174608689 4 58 0.0167444292 2 6 -0.0158941352 4 59 -0.0126663518 2 1 0.0126241168 2 36 -0.0114226266 4 68 -0.0111310946 3 12 -0.0110279705 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421195616 4 4 60 60 -0.0408405214 3 3 5 5 -0.0257530009 4 4 58 60 0.0242060920 4 4 60 58 0.0242060920 2 2 5 5 -0.0225579346 3 3 58 60 0.0221749464 3 3 60 58 0.0221749464 2 4 5 60 0.0204450410 4 2 60 5 0.0204450410 SCF energy (wfn) = -112.752138520998670 Reference energy (file100) = -112.752138520998955 Opposite-spin MP2 correlation energy = -0.222866641665725 Same-spin MP2 correlation energy = -0.080126122682145 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302992764347870 * MP2 total energy = -113.055131285346832 Opposite-spin CCSD correlation energy = -0.241622495774163 Same-spin CCSD correlation energy = -0.067601402217406 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309223897991569 * CCSD total energy = -113.061362418990527 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752138520998670 Reference energy (file100) = -112.752138520998955 CCSD energy (file100) = -0.309223897991569 Total CCSD energy (file100) = -113.061362418990527 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012877522930734 * CCSD(T) total energy = -113.074239941921263 Psi4 stopped on: Thursday, 06 November 2025 03:40PM Psi4 wall time for execution: 0:00:13.17 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.2363904402444015, 0.0, -0.0003490036088818941, 4.967971405297664, 0.0, 1.3018248847517748, -3.2354600597567376, 0.0, -0.0003490036088812857, -4.968669412515428, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:40:15 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.300894504264 3.236390440244 0.000000000000 12.000000000000 Gh(O) -0.000349003609 4.967971405298 0.000000000000 15.994914619570 C 1.301824884752 -3.235460059757 0.000000000000 12.000000000000 O -0.000349003609 -4.968669412515 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97145 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59102.51680 B = 1717.06476 C = 1668.58841 [MHz] Nuclear repulsion = 22.141522791149978 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282368 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8015317822E-03. Reciprocal condition number of the overlap matrix is 3.9030927796E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577760 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712489830 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173668008678 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214088990413 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227652152520 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227882948907 -2.30796e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227896673427 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227897178377 -5.04950e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227897190815 -1.24388e-10 3.62458e-08 DIIS @RHF iter 9: -112.75227897191348 -5.32907e-12 7.17946e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047850 2App 0.072835 8Ap 0.076535 9Ap 0.078298 10Ap 0.100462 3App 0.107832 11Ap 0.113458 12Ap 0.162528 4App 0.166737 13Ap 0.174142 14Ap 0.203907 5App 0.218660 15Ap 0.220979 16Ap 0.234801 6App 0.253683 17Ap 0.254393 18Ap 0.282473 19Ap 0.338522 20Ap 0.404672 7App 0.419235 21Ap 0.443059 8App 0.468589 22Ap 0.499074 23Ap 0.513965 9App 0.539088 24Ap 0.552100 25Ap 0.567858 26Ap 0.595009 10App 0.605695 27Ap 0.616916 11App 0.617735 28Ap 0.690519 29Ap 0.734696 12App 0.749852 30Ap 0.818988 31Ap 0.927218 32Ap 0.965034 13App 1.003441 33Ap 1.031056 34Ap 1.065022 14App 1.065271 35Ap 1.101686 15App 1.206821 36Ap 1.215811 16App 1.259800 37Ap 1.276286 38Ap 1.312703 39Ap 1.380333 40Ap 1.440315 17App 1.442123 41Ap 1.453780 18App 1.658117 19App 1.665623 42Ap 1.676379 43Ap 1.717204 20App 1.960982 44Ap 1.976534 45Ap 2.099543 46Ap 2.144587 47Ap 2.217290 21App 2.237714 48Ap 2.261179 22App 2.356761 49Ap 2.433971 50Ap 2.622032 51Ap 2.983655 23App 3.299835 52Ap 3.310130 24App 3.556186 53Ap 3.563254 54Ap 3.611410 25App 3.671581 55Ap 3.677119 56Ap 4.027792 57Ap 4.480996 26App 4.871069 58Ap 4.882643 27App 5.001329 59Ap 5.008704 60Ap 5.646629 28App 5.836684 61Ap 5.874983 62Ap 7.081475 63Ap 18.278148 64Ap 33.514514 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227897191348 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499777 One-Electron Energy = -197.3745085967577211 Two-Electron Energy = 62.4807068336942493 Total Energy = -112.7522789719134835 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 : -7.7242612 7.8081573 0.0838961 Dipole Y : 59.2731370 -59.1621157 0.1110214 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391557 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:40:17 2025 Module time: user time = 13.91 seconds = 0.23 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9509.53 seconds = 158.49 minutes system time = 675.52 seconds = 11.26 minutes total time = 1361 seconds = 22.68 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760546 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:40:19 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305189850 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897191348 One-electron energy = -56.42251155529971 Two-electron energy = 24.06542284413434 Reference energy = -112.75227897191390 *** tstop() called on nod13 at Thu Nov 6 15:40:23 2025 Module time: user time = 24.25 seconds = 0.40 minutes system time = 2.31 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9538.29 seconds = 158.97 minutes system time = 678.02 seconds = 11.30 minutes total time = 1367 seconds = 22.78 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278971913483 Reference energy (file100) = -112.752278971913896 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435705004683 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843570500468 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407408094250 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805099067873 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247567194261 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999721334879 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105989145992 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107293991398 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107517475116 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107868439064 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107662682490 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107500103737 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107536671322 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107504278736 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107502705323 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308204115 2 5 0.0236747545 2 3 0.0173817042 4 58 0.0166417825 2 6 -0.0160387402 4 59 -0.0126023929 2 1 0.0125293175 2 36 -0.0114206715 4 68 -0.0111123776 3 12 -0.0110175346 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421994751 4 4 60 60 -0.0408724728 3 3 5 5 -0.0255664683 4 4 58 60 0.0241217416 4 4 60 58 0.0241217416 2 2 5 5 -0.0223210590 3 3 58 60 0.0221236626 3 3 60 58 0.0221236626 2 4 5 60 0.0203455809 4 2 60 5 0.0203455809 SCF energy (wfn) = -112.752278971913483 Reference energy (file100) = -112.752278971913896 Opposite-spin MP2 correlation energy = -0.222763008989976 Same-spin MP2 correlation energy = -0.080080561510493 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843570500468 * MP2 total energy = -113.055122542414367 Opposite-spin CCSD correlation energy = -0.241526771070822 Same-spin CCSD correlation energy = -0.067580731634501 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107502705323 * CCSD total energy = -113.061386474619212 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278971913483 Reference energy (file100) = -112.752278971913896 CCSD energy (file100) = -0.309107502705323 Total CCSD energy (file100) = -113.061386474619212 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854144685552 * CCSD(T) total energy = -113.074240619304774 Psi4 stopped on: Thursday, 06 November 2025 03:40PM Psi4 wall time for execution: 0:00:12.32 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.2338316720513105, 0.0, 0.0003490036088812857, 4.968669412515428, 0.0, 1.302522891969538, -3.234762052538974, 0.0, 0.0003490036088818941, -4.967971405297664, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:40:27 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.303453272457 3.233831672051 0.000000000000 12.000000000000 Gh(O) 0.000349003609 4.968669412515 0.000000000000 15.994914619570 C 1.302522891970 -3.234762052539 0.000000000000 12.000000000000 O 0.000349003609 -4.967971405298 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96608 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 58941.73796 B = 1717.44774 C = 1668.82152 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282381 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8041702663E-03. Reciprocal condition number of the overlap matrix is 3.9088905620E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577774 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712204961 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173668183381 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214089553451 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227652711420 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227883507759 -2.30796e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227897232277 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227897737219 -5.04942e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227897749662 -1.24430e-10 3.62471e-08 DIIS @RHF iter 9: -112.75227897750204 -5.42855e-12 7.18110e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047860 2App 0.072840 8Ap 0.076538 9Ap 0.078297 10Ap 0.100479 3App 0.107850 11Ap 0.113461 12Ap 0.162519 4App 0.166737 13Ap 0.174136 14Ap 0.203869 5App 0.218592 15Ap 0.220955 16Ap 0.234800 6App 0.253680 17Ap 0.254375 18Ap 0.282479 19Ap 0.338511 20Ap 0.404703 7App 0.419223 21Ap 0.442977 8App 0.468635 22Ap 0.499114 23Ap 0.514002 9App 0.539177 24Ap 0.552096 25Ap 0.567840 26Ap 0.595026 10App 0.605709 27Ap 0.616951 11App 0.617687 28Ap 0.690510 29Ap 0.734665 12App 0.749857 30Ap 0.819024 31Ap 0.927217 32Ap 0.964550 13App 1.002910 33Ap 1.030626 34Ap 1.064976 14App 1.065255 35Ap 1.101658 15App 1.206814 36Ap 1.215790 16App 1.259361 37Ap 1.275932 38Ap 1.312513 39Ap 1.380196 40Ap 1.440345 17App 1.442503 41Ap 1.454057 18App 1.658133 19App 1.665614 42Ap 1.676442 43Ap 1.717195 20App 1.960983 44Ap 1.976516 45Ap 2.098206 46Ap 2.144401 47Ap 2.217281 21App 2.237584 48Ap 2.261153 22App 2.357515 49Ap 2.434613 50Ap 2.618310 51Ap 2.983625 23App 3.294249 52Ap 3.304693 24App 3.556194 53Ap 3.562534 54Ap 3.608179 25App 3.671579 55Ap 3.677111 56Ap 4.027771 57Ap 4.479058 26App 4.870667 58Ap 4.882210 27App 5.000682 59Ap 5.008001 60Ap 5.648900 28App 5.834412 61Ap 5.872779 62Ap 7.063793 63Ap 18.275683 64Ap 33.514085 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227897750204 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745084898032189 Two-Electron Energy = 62.4807067211512006 Total Energy = -112.7522789775020442 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 : -7.7340328 7.8179294 0.0838966 Dipole Y : 59.2633648 -59.1523436 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:40:29 2025 Module time: user time = 12.05 seconds = 0.20 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9589.21 seconds = 159.82 minutes system time = 681.13 seconds = 11.35 minutes total time = 1373 seconds = 22.88 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760916 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:40:31 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304831067 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897750204 One-electron energy = -56.42251151045100 Two-electron energy = 24.06542279010940 Reference energy = -112.75227897750230 *** tstop() called on nod13 at Thu Nov 6 15:40:34 2025 Module time: user time = 22.86 seconds = 0.38 minutes system time = 1.85 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 9616.20 seconds = 160.27 minutes system time = 683.10 seconds = 11.38 minutes total time = 1378 seconds = 22.97 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278977502044 Reference energy (file100) = -112.752278977502300 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436667604871 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843666760487 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407494897647 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805188600750 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247658408770 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999812376117 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106080103549 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107385070109 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107608488327 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107959469283 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107753734683 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107591141694 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107627711147 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107595313377 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107593739351 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308199265 2 5 0.0236651954 2 3 0.0173852441 4 58 0.0166452195 2 6 -0.0160368714 4 59 -0.0125986238 2 1 0.0125290324 2 36 -0.0114237304 4 68 -0.0111121910 3 12 -0.0110169833 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421980058 4 4 60 60 -0.0408711002 3 3 5 5 -0.0255459181 4 4 58 60 0.0241266231 4 4 60 58 0.0241266231 2 2 5 5 -0.0223037284 3 3 58 60 0.0221277763 3 3 60 58 0.0221277763 2 4 5 60 0.0203372105 4 2 60 5 0.0203372105 SCF energy (wfn) = -112.752278977502044 Reference energy (file100) = -112.752278977502300 Opposite-spin MP2 correlation energy = -0.222763091709159 Same-spin MP2 correlation energy = -0.080080575051328 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843666760487 * MP2 total energy = -113.055122644262781 Opposite-spin CCSD correlation energy = -0.241526851056587 Same-spin CCSD correlation energy = -0.067580742682763 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107593739351 * CCSD total energy = -113.061386571241655 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278977502044 Reference energy (file100) = -112.752278977502300 CCSD energy (file100) = -0.309107593739351 Total CCSD energy (file100) = -113.061386571241655 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854156734450 * CCSD(T) total energy = -113.074240727976104 Psi4 stopped on: Thursday, 06 November 2025 03:40PM Psi4 wall time for execution: 0:00:12.03 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, 0.0006483346442819782, 4.968320408906546, 0.0, 1.301255054822912, -3.235111056147856, 0.0, -0.0009188335377439962, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:40:40 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.300894504264 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000648334644 4.968320408907 0.000000000000 15.994914619570 C 1.301255054823 -3.235111056148 0.000000000000 12.000000000000 O -0.000918833538 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97047 B = 0.05728 C = 0.05567 [cm^-1] Rotational constants: A = 59073.11285 B = 1717.32527 C = 1668.81096 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8023361656E-03. Reciprocal condition number of the overlap matrix is 3.9047526343E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577770 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308720899842 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173676560742 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214097437576 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227660624553 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227891422345 -2.30798e-06 5.15409e-06 DIIS @RHF iter 6: -112.75227905146969 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227905651943 -5.04974e-09 1.74755e-07 DIIS @RHF iter 8: -112.75227905664397 -1.24544e-10 3.62471e-08 DIIS @RHF iter 9: -112.75227905664907 -5.10170e-12 7.18114e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047854 2App 0.072837 8Ap 0.076534 9Ap 0.078298 10Ap 0.100476 3App 0.107846 11Ap 0.113464 12Ap 0.162517 4App 0.166736 13Ap 0.174159 14Ap 0.203896 5App 0.218640 15Ap 0.220971 16Ap 0.234807 6App 0.253684 17Ap 0.254399 18Ap 0.282479 19Ap 0.338518 20Ap 0.404676 7App 0.419229 21Ap 0.443048 8App 0.468618 22Ap 0.499089 23Ap 0.513941 9App 0.539106 24Ap 0.552112 25Ap 0.567880 26Ap 0.595018 10App 0.605697 27Ap 0.616928 11App 0.617757 28Ap 0.690553 29Ap 0.734708 12App 0.749857 30Ap 0.819079 31Ap 0.927220 32Ap 0.964838 13App 1.003222 33Ap 1.030923 34Ap 1.065010 14App 1.065282 35Ap 1.101693 15App 1.206821 36Ap 1.215809 16App 1.259628 37Ap 1.276137 38Ap 1.312674 39Ap 1.380273 40Ap 1.440325 17App 1.442282 41Ap 1.453905 18App 1.658124 19App 1.665633 42Ap 1.676400 43Ap 1.717251 20App 1.960984 44Ap 1.976524 45Ap 2.099001 46Ap 2.144563 47Ap 2.217300 21App 2.237663 48Ap 2.261155 22App 2.357082 49Ap 2.434266 50Ap 2.620486 51Ap 2.983652 23App 3.297503 52Ap 3.307884 24App 3.556195 53Ap 3.562988 54Ap 3.610064 25App 3.671581 55Ap 3.677121 56Ap 4.027796 57Ap 4.480185 26App 4.870906 58Ap 4.882466 27App 5.001061 59Ap 5.008414 60Ap 5.647586 28App 5.835743 61Ap 5.874118 62Ap 7.074097 63Ap 18.277120 64Ap 33.514337 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227905664907 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745093486504913 Two-Electron Energy = 62.4807075008514374 Total Energy = -112.7522790566490727 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 : -7.7162833 7.8001797 0.0838964 Dipole Y : 59.2682510 -59.1572296 0.1110214 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:40:41 2025 Module time: user time = 12.22 seconds = 0.20 minutes system time = 0.38 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 9675.52 seconds = 161.26 minutes system time = 687.19 seconds = 11.45 minutes total time = 1385 seconds = 23.08 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814986 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:40:43 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304973709 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227905664907 One-electron energy = -56.42251230351255 Two-electron energy = 24.06542350545022 Reference energy = -112.75227905664944 *** tstop() called on nod13 at Thu Nov 6 15:40:47 2025 Module time: user time = 22.11 seconds = 0.37 minutes system time = 1.85 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9702.22 seconds = 161.70 minutes system time = 689.17 seconds = 11.49 minutes total time = 1391 seconds = 23.18 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279056649073 Reference energy (file100) = -112.752279056649442 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436917987075 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843691798708 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407524235488 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805217345216 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247687299706 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999840595185 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106108411391 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107413384629 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107636778816 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107987769718 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107782045820 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107619444675 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107656015055 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107623616346 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107622041900 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308203930 2 5 0.0236668836 2 3 0.0173847989 4 58 0.0166436172 2 6 -0.0160436363 4 59 -0.0126001312 2 1 0.0125292246 2 36 -0.0114220830 4 68 -0.0111120819 3 12 -0.0110173176 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421993930 4 4 60 60 -0.0408722824 3 3 5 5 -0.0255509959 4 4 58 60 0.0241243715 4 4 60 58 0.0241243715 2 2 5 5 -0.0223049947 3 3 58 60 0.0221261191 3 3 60 58 0.0221261191 2 4 5 60 0.0203381299 4 2 60 5 0.0203381299 SCF energy (wfn) = -112.752279056649073 Reference energy (file100) = -112.752279056649442 Opposite-spin MP2 correlation energy = -0.222763115400145 Same-spin MP2 correlation energy = -0.080080576398563 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843691798708 * MP2 total energy = -113.055122748448156 Opposite-spin CCSD correlation energy = -0.241526876137727 Same-spin CCSD correlation energy = -0.067580745904174 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107622041900 * CCSD total energy = -113.061386678691349 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279056649073 Reference energy (file100) = -112.752279056649442 CCSD energy (file100) = -0.309107622041900 Total CCSD energy (file100) = -113.061386678691349 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854166181881 * CCSD(T) total energy = -113.074240844873231 Psi4 stopped on: Thursday, 06 November 2025 03:40PM Psi4 wall time for execution: 0:00:11.38 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, -0.0006483346442825867, 4.968320408906546, 0.0, 1.3030927218984008, -3.235111056147856, 0.0, 0.0009188335377446047, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:40:51 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.303453272457 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000648334644 4.968320408907 0.000000000000 15.994914619570 C 1.303092721898 -3.235111056148 0.000000000000 12.000000000000 O 0.000918833538 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96706 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58971.09523 B = 1717.18712 C = 1668.59897 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8033668946E-03. Reciprocal condition number of the overlap matrix is 3.9072331022E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577755 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308703809234 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173659645975 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214081119482 -2.04042e-02 2.37187e-04 DIIS/ADIIS @RHF iter 4: -112.75227644252652 -1.35631e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227875047587 -2.30795e-06 5.15406e-06 DIIS @RHF iter 6: -112.75227888771968 -1.37244e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227889276943 -5.04974e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227889289376 -1.24331e-10 3.62458e-08 DIIS @RHF iter 9: -112.75227889289903 -5.27223e-12 7.17943e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047855 2App 0.072838 8Ap 0.076539 9Ap 0.078296 10Ap 0.100465 3App 0.107837 11Ap 0.113456 12Ap 0.162530 4App 0.166738 13Ap 0.174119 14Ap 0.203880 5App 0.218612 15Ap 0.220963 16Ap 0.234794 6App 0.253678 17Ap 0.254369 18Ap 0.282473 19Ap 0.338515 20Ap 0.404699 7App 0.419228 21Ap 0.442989 8App 0.468607 22Ap 0.499099 23Ap 0.514026 9App 0.539159 24Ap 0.552084 25Ap 0.567818 26Ap 0.595017 10App 0.605707 27Ap 0.616939 11App 0.617665 28Ap 0.690476 29Ap 0.734652 12App 0.749852 30Ap 0.818934 31Ap 0.927214 32Ap 0.964745 13App 1.003128 33Ap 1.030759 34Ap 1.064988 14App 1.065243 35Ap 1.101651 15App 1.206814 36Ap 1.215793 16App 1.259532 37Ap 1.276081 38Ap 1.312542 39Ap 1.380256 40Ap 1.440335 17App 1.442345 41Ap 1.453933 18App 1.658126 19App 1.665604 42Ap 1.676422 43Ap 1.717148 20App 1.960981 44Ap 1.976526 45Ap 2.098752 46Ap 2.144422 47Ap 2.217271 21App 2.237634 48Ap 2.261177 22App 2.357196 49Ap 2.434321 50Ap 2.619842 51Ap 2.983628 23App 3.296573 52Ap 3.306929 24App 3.556185 53Ap 3.562824 54Ap 3.609498 25App 3.671579 55Ap 3.677109 56Ap 4.027767 57Ap 4.479857 26App 4.870829 58Ap 4.882386 27App 5.000948 59Ap 5.008289 60Ap 5.647959 28App 5.835346 61Ap 5.873639 62Ap 7.071137 63Ap 18.276699 64Ap 33.514261 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227889289903 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745077390815084 Two-Electron Energy = 62.4807060550324991 Total Energy = -112.7522788928990281 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 : -7.7420107 7.8259070 0.0838963 Dipole Y : 59.2682508 -59.1572296 0.1110212 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391557 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:40:52 2025 Module time: user time = 12.03 seconds = 0.20 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 9751.40 seconds = 162.52 minutes system time = 692.40 seconds = 11.54 minutes total time = 1396 seconds = 23.27 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814762 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:40:54 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305047034 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227889289903 One-electron energy = -56.42251076341430 Two-electron energy = 24.06542212983562 Reference energy = -112.75227889289904 *** tstop() called on nod13 at Thu Nov 6 15:40:58 2025 Module time: user time = 26.59 seconds = 0.44 minutes system time = 1.86 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9782.29 seconds = 163.04 minutes system time = 694.38 seconds = 11.57 minutes total time = 1402 seconds = 23.37 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278892899028 Reference energy (file100) = -112.752278892899042 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435454467186 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843545446719 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407378751180 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805070315368 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247538293730 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999693105947 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105960828127 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107265666882 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107489174602 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107840128612 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107634361346 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107471790743 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107508357401 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107475965752 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107474392758 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308199454 2 5 0.0236730720 2 3 0.0173821478 4 58 0.0166433890 2 6 -0.0160319763 4 59 -0.0126008796 2 1 0.0125291365 2 36 -0.0114223184 4 68 -0.0111124864 3 12 -0.0110172004 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421980893 4 4 60 60 -0.0408712919 3 3 5 5 -0.0255614022 4 4 58 60 0.0241240000 4 4 60 58 0.0241240000 2 2 5 5 -0.0223198025 3 3 58 60 0.0221253260 3 3 60 58 0.0221253260 2 4 5 60 0.0203446664 4 2 60 5 0.0203446664 SCF energy (wfn) = -112.752278892899028 Reference energy (file100) = -112.752278892899042 Opposite-spin MP2 correlation energy = -0.222762985293495 Same-spin MP2 correlation energy = -0.080080560153224 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843545446719 * MP2 total energy = -113.055122438345762 Opposite-spin CCSD correlation energy = -0.241526745984620 Same-spin CCSD correlation energy = -0.067580728408138 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107474392758 * CCSD total energy = -113.061386367291803 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278892899028 Reference energy (file100) = -112.752278892899042 CCSD energy (file100) = -0.309107474392758 Total CCSD energy (file100) = -113.061386367291803 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854135239607 * CCSD(T) total energy = -113.074240502531410 Psi4 stopped on: Thursday, 06 November 2025 03:41PM Psi4 wall time for execution: 0:00:12.85 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, 0.0009973382531635682, 4.967971405297664, 0.0, 1.3016040584317936, -3.2354600597567376, 0.0, -0.0005698299288624063, -4.968669412515428, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:41:04 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.236390440244 0.000000000000 12.000000000000 Gh(O) 0.000997338253 4.967971405298 0.000000000000 15.994914619570 C 1.301604058432 -3.235460059757 0.000000000000 12.000000000000 O -0.000569829929 -4.968669412515 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96827 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59007.30509 B = 1717.09121 C = 1668.53738 [MHz] Nuclear repulsion = 22.141522791149978 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282371 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8027560655E-03. Reciprocal condition number of the overlap matrix is 3.9058961988E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577764 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308707729573 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173663165059 -8.64955e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214084326659 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227647472938 -1.35631e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227878268363 -2.30795e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227891992823 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227892497760 -5.04937e-09 1.74753e-07 DIIS @RHF iter 8: -112.75227892510215 -1.24544e-10 3.62451e-08 DIIS @RHF iter 9: -112.75227892510770 -5.55644e-12 7.17888e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047854 2App 0.072836 8Ap 0.076536 9Ap 0.078296 10Ap 0.100462 3App 0.107834 11Ap 0.113455 12Ap 0.162530 4App 0.166737 13Ap 0.174127 14Ap 0.203885 5App 0.218624 15Ap 0.220962 16Ap 0.234802 6App 0.253683 17Ap 0.254369 18Ap 0.282471 19Ap 0.338520 20Ap 0.404694 7App 0.419232 21Ap 0.443002 8App 0.468594 22Ap 0.499084 23Ap 0.514006 9App 0.539131 24Ap 0.552093 25Ap 0.567838 26Ap 0.595020 10App 0.605707 27Ap 0.616923 11App 0.617686 28Ap 0.690497 29Ap 0.734663 12App 0.749849 30Ap 0.818906 31Ap 0.927217 32Ap 0.964859 13App 1.003252 33Ap 1.030825 34Ap 1.065019 14App 1.065242 35Ap 1.101647 15App 1.206817 36Ap 1.215795 16App 1.259637 37Ap 1.276170 38Ap 1.312579 39Ap 1.380290 40Ap 1.440331 17App 1.442256 41Ap 1.453882 18App 1.658116 19App 1.665612 42Ap 1.676384 43Ap 1.717184 20App 1.960980 44Ap 1.976524 45Ap 2.099042 46Ap 2.144460 47Ap 2.217282 21App 2.237672 48Ap 2.261209 22App 2.357017 49Ap 2.434185 50Ap 2.620722 51Ap 2.983635 23App 3.297899 52Ap 3.308210 24App 3.556183 53Ap 3.562995 54Ap 3.610253 25App 3.671580 55Ap 3.677114 56Ap 4.027772 57Ap 4.480317 26App 4.870926 58Ap 4.882495 27App 5.001101 59Ap 5.008455 60Ap 5.647425 28App 5.835881 61Ap 5.874139 62Ap 7.075327 63Ap 18.277286 64Ap 33.514363 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227892510770 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499777 One-Electron Energy = -197.3745081525336502 Two-Electron Energy = 62.4807064362759661 Total Energy = -112.7522789251077029 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 : -7.7211697 7.8050657 0.0838960 Dipole Y : 59.2731369 -59.1621157 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391555 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:41:05 2025 Module time: user time = 11.89 seconds = 0.20 minutes system time = 0.35 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 9843.99 seconds = 164.07 minutes system time = 698.62 seconds = 11.64 minutes total time = 1409 seconds = 23.48 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814731 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:41:07 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305203105 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227892510770 One-electron energy = -56.42251112514365 Two-electron energy = 24.06542246091714 Reference energy = -112.75227892510757 *** tstop() called on nod13 at Thu Nov 6 15:41:11 2025 Module time: user time = 25.75 seconds = 0.43 minutes system time = 1.95 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9874.04 seconds = 164.57 minutes system time = 700.71 seconds = 11.68 minutes total time = 1415 seconds = 23.58 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278925107703 Reference energy (file100) = -112.752278925107575 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435296197795 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843529619779 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407367016198 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805057662110 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247525074984 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999679636938 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105947452781 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107252246331 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107475762050 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107826717033 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107620955647 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107458381349 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107494948459 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107462555422 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107460981984 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308202804 2 5 0.0236774254 2 3 0.0173808203 4 58 0.0166426020 2 6 -0.0160298162 4 59 -0.0126013465 2 1 0.0125294905 2 36 -0.0114218505 4 68 -0.0111126184 3 12 -0.0110175583 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421991071 4 4 60 60 -0.0408721350 3 3 5 5 -0.0255704908 4 4 58 60 0.0241229071 4 4 60 58 0.0241229071 2 2 5 5 -0.0223268510 3 3 58 60 0.0221246156 3 3 60 58 0.0221246156 2 4 5 60 0.0203481838 4 2 60 5 0.0203481838 SCF energy (wfn) = -112.752278925107703 Reference energy (file100) = -112.752278925107575 Opposite-spin MP2 correlation energy = -0.222762972053154 Same-spin MP2 correlation energy = -0.080080557566625 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843529619779 * MP2 total energy = -113.055122454727353 Opposite-spin CCSD correlation energy = -0.241526734208753 Same-spin CCSD correlation energy = -0.067580726773232 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107460981984 * CCSD total energy = -113.061386386089566 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278925107703 Reference energy (file100) = -112.752278925107575 CCSD energy (file100) = -0.309107460981984 Total CCSD energy (file100) = -113.061386386089566 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854136258206 * CCSD(T) total energy = -113.074240522347765 Psi4 stopped on: Thursday, 06 November 2025 03:41PM Psi4 wall time for execution: 0:00:12.29 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -0.0009973382531641766, 4.968669412515428, 0.0, 1.3027437182895192, -3.234762052538974, 0.0, 0.0005698299288630147, -4.967971405297664, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:41:16 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.233831672051 0.000000000000 12.000000000000 Gh(O) -0.000997338253 4.968669412515 0.000000000000 15.994914619570 C 1.302743718290 -3.234762052539 0.000000000000 12.000000000000 O 0.000569829929 -4.967971405298 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96926 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59036.81294 B = 1717.42122 C = 1668.87257 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282383 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8029475799E-03. Reciprocal condition number of the overlap matrix is 3.9060906548E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577760 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308716973205 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173673035483 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214094225402 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227657399221 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227888196513 -2.30797e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227901921089 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227902426053 -5.04964e-09 1.74755e-07 DIIS @RHF iter 8: -112.75227902438485 -1.24317e-10 3.62478e-08 DIIS @RHF iter 9: -112.75227902439025 -5.40012e-12 7.18169e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047855 2App 0.072839 8Ap 0.076537 9Ap 0.078299 10Ap 0.100478 3App 0.107848 11Ap 0.113464 12Ap 0.162517 4App 0.166737 13Ap 0.174150 14Ap 0.203891 5App 0.218628 15Ap 0.220971 16Ap 0.234799 6App 0.253679 17Ap 0.254399 18Ap 0.282481 19Ap 0.338513 20Ap 0.404680 7App 0.419225 21Ap 0.443035 8App 0.468630 22Ap 0.499104 23Ap 0.513961 9App 0.539134 24Ap 0.552102 25Ap 0.567861 26Ap 0.595014 10App 0.605696 27Ap 0.616944 11App 0.617736 28Ap 0.690533 29Ap 0.734698 12App 0.749860 30Ap 0.819107 31Ap 0.927218 32Ap 0.964724 13App 1.003098 33Ap 1.030857 34Ap 1.064978 14App 1.065283 35Ap 1.101697 15App 1.206818 36Ap 1.215806 16App 1.259523 37Ap 1.276048 38Ap 1.312638 39Ap 1.380239 40Ap 1.440329 17App 1.442371 41Ap 1.453955 18App 1.658134 19App 1.665625 42Ap 1.676438 43Ap 1.717215 20App 1.960985 44Ap 1.976526 45Ap 2.098711 46Ap 2.144525 47Ap 2.217289 21App 2.237626 48Ap 2.261122 22App 2.357261 49Ap 2.434401 50Ap 2.619606 51Ap 2.983645 23App 3.296176 52Ap 3.306603 24App 3.556198 53Ap 3.562815 54Ap 3.609310 25App 3.671580 55Ap 3.677116 56Ap 4.027791 57Ap 4.479726 26App 4.870809 58Ap 4.882357 27App 5.000908 59Ap 5.008248 60Ap 5.648120 28App 5.835208 61Ap 5.873617 62Ap 7.069904 63Ap 18.276534 64Ap 33.514235 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227902439025 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745089344804455 Two-Electron Energy = 62.4807071189402237 Total Energy = -112.7522790243902477 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 : -7.7371242 7.8210209 0.0838967 Dipole Y : 59.2633649 -59.1523436 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391560 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:41:18 2025 Module time: user time = 13.05 seconds = 0.22 minutes system time = 0.34 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 9932.26 seconds = 165.54 minutes system time = 703.99 seconds = 11.73 minutes total time = 1422 seconds = 23.70 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814987 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:41:20 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304817273 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227902439025 One-electron energy = -56.42251194119422 Two-electron energy = 24.06542317382638 Reference energy = -112.75227902439059 *** tstop() called on nod13 at Thu Nov 6 15:41:24 2025 Module time: user time = 26.41 seconds = 0.44 minutes system time = 2.07 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 9963.35 seconds = 166.06 minutes system time = 706.21 seconds = 11.77 minutes total time = 1428 seconds = 23.80 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279024390248 Reference energy (file100) = -112.752279024390589 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028437077437328 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843707743733 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407536074335 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805230107390 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247700630135 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999854175659 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106121898351 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107426916834 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107650302996 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309108001292936 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107795563159 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107632965710 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107669535637 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107637138316 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107635564313 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308200579 2 5 0.0236625338 2 3 0.0173861261 4 58 0.0166444046 2 6 -0.0160457826 4 59 -0.0125996639 2 1 0.0125288602 2 36 -0.0114225497 4 68 -0.0111119493 3 12 -0.0110169600 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421983745 4 4 60 60 -0.0408714387 3 3 5 5 -0.0255419181 4 4 58 60 0.0241254650 4 4 60 58 0.0241254650 2 2 5 5 -0.0222979606 3 3 58 60 0.0221268298 3 3 60 58 0.0221268298 2 4 5 60 0.0203346174 4 2 60 5 0.0203346174 SCF energy (wfn) = -112.752279024390248 Reference energy (file100) = -112.752279024390589 Opposite-spin MP2 correlation energy = -0.222763128736528 Same-spin MP2 correlation energy = -0.080080579007205 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843707743733 * MP2 total energy = -113.055122732134322 Opposite-spin CCSD correlation energy = -0.241526888008077 Same-spin CCSD correlation energy = -0.067580747556235 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107635564313 * CCSD total energy = -113.061386659954906 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752279024390248 Reference energy (file100) = -112.752279024390589 CCSD energy (file100) = -0.309107635564313 Total CCSD energy (file100) = -113.061386659954906 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854165180168 * CCSD(T) total energy = -113.074240825135064 Psi4 stopped on: Thursday, 06 November 2025 03:41PM Psi4 wall time for execution: 0:00:13.54 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, -0.0003490036088818941, 4.96931774715971, 0.0, 1.3018248847517748, -3.2356808860767186, 0.0, -0.0003490036088812857, -4.968890238835409, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:41:30 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.300894504264 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000349003609 4.969317747160 0.000000000000 15.994914619570 C 1.301824884752 -3.235680886077 0.000000000000 12.000000000000 O -0.000349003609 -4.968890238835 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97113 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59092.98895 B = 1716.80021 C = 1668.33099 [MHz] Nuclear repulsion = 22.141522791149978 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282363 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8025388547E-03. Reciprocal condition number of the overlap matrix is 3.9055297686E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577757 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308714887028 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173670611024 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214091643115 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227654812008 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227885608746 -2.30797e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227899333316 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227899838268 -5.04951e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227899850705 -1.24373e-10 3.62465e-08 DIIS @RHF iter 9: -112.75227899851272 -5.67013e-12 7.18029e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047852 2App 0.072837 8Ap 0.076536 9Ap 0.078298 10Ap 0.100474 3App 0.107845 11Ap 0.113460 12Ap 0.162521 4App 0.166736 13Ap 0.174155 14Ap 0.203896 5App 0.218647 15Ap 0.220968 16Ap 0.234804 6App 0.253681 17Ap 0.254415 18Ap 0.282473 19Ap 0.338520 20Ap 0.404664 7App 0.419243 21Ap 0.443046 8App 0.468616 22Ap 0.499080 23Ap 0.513929 9App 0.539081 24Ap 0.552086 25Ap 0.567870 26Ap 0.595004 10App 0.605677 27Ap 0.616916 11App 0.617757 28Ap 0.690530 29Ap 0.734713 12App 0.749856 30Ap 0.819042 31Ap 0.927219 32Ap 0.964787 13App 1.003198 33Ap 1.030953 34Ap 1.064953 14App 1.065285 35Ap 1.101692 15App 1.206821 36Ap 1.215807 16App 1.259596 37Ap 1.276111 38Ap 1.312634 39Ap 1.380267 40Ap 1.440314 17App 1.442299 41Ap 1.453880 18App 1.658122 19App 1.665627 42Ap 1.676395 43Ap 1.717213 20App 1.960983 44Ap 1.976507 45Ap 2.098937 46Ap 2.144558 47Ap 2.217287 21App 2.237641 48Ap 2.261108 22App 2.357113 49Ap 2.434220 50Ap 2.620319 51Ap 2.983644 23App 3.297259 52Ap 3.307651 24App 3.556191 53Ap 3.562962 54Ap 3.609884 25App 3.671581 55Ap 3.677119 56Ap 4.027791 57Ap 4.480102 26App 4.870884 58Ap 4.882428 27App 5.001035 59Ap 5.008384 60Ap 5.647678 28App 5.835651 61Ap 5.874035 62Ap 7.073329 63Ap 18.277007 64Ap 33.514318 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227899851272 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499777 One-Electron Energy = -197.3745087886809415 Two-Electron Energy = 62.4807069990182384 Total Energy = -112.7522789985127218 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 : -7.7242611 7.8081573 0.0838962 Dipole Y : 59.2762287 -59.1652072 0.1110215 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:41:31 2025 Module time: user time = 12.09 seconds = 0.20 minutes system time = 0.31 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 10024.82 seconds = 167.08 minutes system time = 710.79 seconds = 11.85 minutes total time = 1435 seconds = 23.92 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760286 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:41:33 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305080231 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227899851272 One-electron energy = -56.42251176803287 Two-electron energy = 24.06542302917260 Reference energy = -112.75227899851259 *** tstop() called on nod13 at Thu Nov 6 15:41:40 2025 Module time: user time = 39.64 seconds = 0.66 minutes system time = 2.78 seconds = 0.05 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 10068.86 seconds = 167.81 minutes system time = 713.73 seconds = 11.90 minutes total time = 1444 seconds = 24.07 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278998512722 Reference energy (file100) = -112.752278998512594 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436277654258 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843627765426 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407462134800 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805154287048 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247623348909 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999777182139 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106044980260 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107349891798 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107573335934 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107924310605 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107718562598 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107555977273 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107592545616 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107560152279 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107558578743 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308204596 2 5 0.0236671514 2 3 0.0173828968 4 58 0.0166435127 2 6 -0.0160465837 4 59 -0.0126003473 2 1 0.0125309641 2 36 -0.0114211261 4 68 -0.0111121431 3 12 -0.0110171964 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421995779 4 4 60 60 -0.0408726159 3 3 5 5 -0.0255520757 4 4 58 60 0.0241243347 4 4 60 58 0.0241243347 2 2 5 5 -0.0223060952 3 3 58 60 0.0221260360 3 3 60 58 0.0221260360 2 4 5 60 0.0203386871 4 2 60 5 0.0203386871 SCF energy (wfn) = -112.752278998512722 Reference energy (file100) = -112.752278998512594 Opposite-spin MP2 correlation energy = -0.222763059093004 Same-spin MP2 correlation energy = -0.080080568672422 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843627765426 * MP2 total energy = -113.055122626278020 Opposite-spin CCSD correlation energy = -0.241526820320598 Same-spin CCSD correlation energy = -0.067580738258145 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107558578743 * CCSD total energy = -113.061386557091339 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278998512722 Reference energy (file100) = -112.752278998512594 CCSD energy (file100) = -0.309107558578743 Total CCSD energy (file100) = -113.061386557091339 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854154001328 * CCSD(T) total energy = -113.074240711092671 Psi4 stopped on: Thursday, 06 November 2025 03:41PM Psi4 wall time for execution: 0:00:14.56 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, 0.0003490036088812857, 4.967323070653382, 0.0, 1.302522891969538, -3.2345412262189934, 0.0, 0.0003490036088818941, -4.967750578977683, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:41:44 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.303453272457 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000349003609 4.967323070653 0.000000000000 15.994914619570 C 1.302522891970 -3.234541226219 0.000000000000 12.000000000000 O 0.000349003609 -4.967750578978 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96640 B = 0.05730 C = 0.05567 [cm^-1] Rotational constants: A = 58951.25372 B = 1717.71246 C = 1669.07910 [MHz] Nuclear repulsion = 22.141522791149985 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282391 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8031657740E-03. Reciprocal condition number of the overlap matrix is 3.9064592367E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577750 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308709818782 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173665592287 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214086911322 -2.04042e-02 2.37187e-04 DIIS/ADIIS @RHF iter 4: -112.75227650062558 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227880858522 -2.30796e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227894582979 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227895087936 -5.04957e-09 1.74754e-07 DIIS @RHF iter 8: -112.75227895100389 -1.24530e-10 3.62464e-08 DIIS @RHF iter 9: -112.75227895100956 -5.67013e-12 7.18028e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047857 2App 0.072838 8Ap 0.076537 9Ap 0.078296 10Ap 0.100466 3App 0.107838 11Ap 0.113459 12Ap 0.162526 4App 0.166738 13Ap 0.174122 14Ap 0.203880 5App 0.218605 15Ap 0.220965 16Ap 0.234797 6App 0.253682 17Ap 0.254353 18Ap 0.282479 19Ap 0.338513 20Ap 0.404711 7App 0.419214 21Ap 0.442991 8App 0.468608 22Ap 0.499109 23Ap 0.514039 9App 0.539184 24Ap 0.552110 25Ap 0.567828 26Ap 0.595031 10App 0.605726 27Ap 0.616951 11App 0.617665 28Ap 0.690499 29Ap 0.734648 12App 0.749853 30Ap 0.818970 31Ap 0.927215 32Ap 0.964797 13App 1.003152 33Ap 1.030730 34Ap 1.065044 14App 1.065240 35Ap 1.101652 15App 1.206814 36Ap 1.215794 16App 1.259565 37Ap 1.276107 38Ap 1.312582 39Ap 1.380262 40Ap 1.440347 17App 1.442329 41Ap 1.453958 18App 1.658128 19App 1.665610 42Ap 1.676427 43Ap 1.717186 20App 1.960982 44Ap 1.976543 45Ap 2.098816 46Ap 2.144428 47Ap 2.217284 21App 2.237656 48Ap 2.261223 22App 2.357165 49Ap 2.434367 50Ap 2.620007 51Ap 2.983636 23App 3.296814 52Ap 3.307161 24App 3.556189 53Ap 3.562851 54Ap 3.609675 25App 3.671579 55Ap 3.677111 56Ap 4.027771 57Ap 4.479939 26App 4.870851 58Ap 4.882424 27App 5.000974 59Ap 5.008318 60Ap 5.647868 28App 5.835438 61Ap 5.873721 62Ap 7.071898 63Ap 18.276811 64Ap 33.514280 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227895100956 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499848 One-Electron Energy = -197.3745082988732804 Two-Electron Energy = 62.4807065567137414 Total Energy = -112.7522789510095578 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 : -7.7340329 7.8179294 0.0838965 Dipole Y : 59.2602731 -59.1492520 0.1110212 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391557 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:41:46 2025 Module time: user time = 12.06 seconds = 0.20 minutes system time = 0.29 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10120.36 seconds = 168.67 minutes system time = 717.01 seconds = 11.95 minutes total time = 1450 seconds = 24.17 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3761167 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:41:48 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304940275 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227895100956 One-electron energy = -56.42251129863310 Two-electron energy = 24.06542260587642 Reference energy = -112.75227895100944 *** tstop() called on nod13 at Thu Nov 6 15:41:51 2025 Module time: user time = 22.28 seconds = 0.37 minutes system time = 1.90 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 10146.95 seconds = 169.12 minutes system time = 719.08 seconds = 11.98 minutes total time = 1455 seconds = 24.25 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149985 SCF energy (wfn) = -112.752278951009558 Reference energy (file100) = -112.752278951009444 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436094966619 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843609496662 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407440865429 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805133388867 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247602260915 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999756535491 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106024275882 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107329176312 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107552634080 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107903604333 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107697861190 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107535274759 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107571843454 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107539446428 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107537872524 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308198780 2 5 0.0236728254 2 3 0.0173840428 4 58 0.0166434941 2 6 -0.0160289969 4 59 -0.0126006634 2 1 0.0125273872 2 36 -0.0114232770 4 68 -0.0111124254 3 12 -0.0110173210 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421979022 4 4 60 60 -0.0408709558 3 3 5 5 -0.0255603620 4 4 58 60 0.0241240369 4 4 60 58 0.0241240369 2 2 5 5 -0.0223187456 3 3 58 60 0.0221254092 3 3 60 58 0.0221254092 2 4 5 60 0.0203441288 4 2 60 5 0.0203441288 SCF energy (wfn) = -112.752278951009558 Reference energy (file100) = -112.752278951009444 Opposite-spin MP2 correlation energy = -0.222763041611269 Same-spin MP2 correlation energy = -0.080080567885393 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843609496662 * MP2 total energy = -113.055122560506106 Opposite-spin CCSD correlation energy = -0.241526801815082 Same-spin CCSD correlation energy = -0.067580736057442 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107537872524 * CCSD total energy = -113.061386488881965 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149985 SCF energy (wfn) = -112.752278951009558 Reference energy (file100) = -112.752278951009444 CCSD energy (file100) = -0.309107537872524 Total CCSD energy (file100) = -113.061386488881965 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854147421437 * CCSD(T) total energy = -113.074240636303401 Psi4 stopped on: Thursday, 06 November 2025 03:41PM Psi4 wall time for execution: 0:00:11.89 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, -3.0422188429368274e-16, 4.968968743550828, 0.0, 1.3021738883606564, -3.2360298896856, 0.0, 3.0422188429368274e-16, -4.969239242444291, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:41:56 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.236390440244 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968968743551 0.000000000000 15.994914619570 C 1.302173888361 -3.236029889686 0.000000000000 12.000000000000 O 0.000000000000 -4.969239242444 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96893 B = 0.05726 C = 0.05564 [cm^-1] Rotational constants: A = 59027.17456 B = 1716.56626 C = 1668.05756 [MHz] Nuclear repulsion = 22.141522791149971 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282353 shell quartets total. Whereas there are 222111 unique shell quartets. 27.12 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8029576197E-03. Reciprocal condition number of the overlap matrix is 3.9066708258E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577785 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308701722605 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173657221635 -8.64955e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214078538072 -2.04042e-02 2.37187e-04 DIIS/ADIIS @RHF iter 4: -112.75227641666275 -1.35631e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227872460673 -2.30794e-06 5.15406e-06 DIIS @RHF iter 6: -112.75227886185046 -1.37244e-07 1.08893e-06 DIIS @RHF iter 7: -112.75227886689997 -5.04951e-09 1.74753e-07 DIIS @RHF iter 8: -112.75227886702437 -1.24402e-10 3.62446e-08 DIIS @RHF iter 9: -112.75227886702970 -5.32907e-12 7.17803e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047852 2App 0.072836 8Ap 0.076539 9Ap 0.078296 10Ap 0.100461 3App 0.107834 11Ap 0.113452 12Ap 0.162534 4App 0.166738 13Ap 0.174124 14Ap 0.203885 5App 0.218631 15Ap 0.220960 16Ap 0.234799 6App 0.253680 17Ap 0.254385 18Ap 0.282464 19Ap 0.338522 20Ap 0.404682 7App 0.419247 21Ap 0.443000 8App 0.468593 22Ap 0.499074 23Ap 0.513994 9App 0.539106 24Ap 0.552068 25Ap 0.567828 26Ap 0.595006 10App 0.605688 27Ap 0.616911 11App 0.617687 28Ap 0.690474 29Ap 0.734667 12App 0.749848 30Ap 0.818869 31Ap 0.927216 32Ap 0.964808 13App 1.003228 33Ap 1.030854 34Ap 1.064963 14App 1.065245 35Ap 1.101646 15App 1.206818 36Ap 1.215794 16App 1.259605 37Ap 1.276144 38Ap 1.312538 39Ap 1.380284 40Ap 1.440320 17App 1.442272 41Ap 1.453858 18App 1.658114 19App 1.665606 42Ap 1.676379 43Ap 1.717146 20App 1.960979 44Ap 1.976507 45Ap 2.098978 46Ap 2.144455 47Ap 2.217270 21App 2.237650 48Ap 2.261162 22App 2.357048 49Ap 2.434140 50Ap 2.620556 51Ap 2.983627 23App 3.297656 52Ap 3.307978 24App 3.556179 53Ap 3.562969 54Ap 3.610075 25App 3.671580 55Ap 3.677113 56Ap 4.027768 57Ap 4.480234 26App 4.870903 58Ap 4.882457 27App 5.001075 59Ap 5.008425 60Ap 5.647517 28App 5.835789 61Ap 5.874057 62Ap 7.074564 63Ap 18.277174 64Ap 33.514344 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227886702970 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499706 One-Electron Energy = -197.3745075929189170 Two-Electron Energy = 62.4807059347392411 Total Energy = -112.7522788670297018 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 : -7.7291475 7.8130433 0.0838958 Dipole Y : 59.2811146 -59.1700933 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391555 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:41:58 2025 Module time: user time = 12.75 seconds = 0.21 minutes system time = 0.35 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10204.58 seconds = 170.08 minutes system time = 723.04 seconds = 12.05 minutes total time = 1462 seconds = 24.37 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756508 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:42:00 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305309508 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114997 SCF energy = -112.75227886702970 One-electron energy = -56.42251059014232 Two-electron energy = 24.06542198505766 Reference energy = -112.75227886702977 *** tstop() called on nod13 at Thu Nov 6 15:42:04 2025 Module time: user time = 27.78 seconds = 0.46 minutes system time = 2.05 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 10236.59 seconds = 170.61 minutes system time = 725.25 seconds = 12.09 minutes total time = 1468 seconds = 24.47 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149971 SCF energy (wfn) = -112.752278867029702 Reference energy (file100) = -112.752278867029773 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028434656534587 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843465653459 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407304980797 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305804994669382 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247461189975 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999616289204 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309105884086865 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107188818765 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107412384408 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107763323162 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107557537664 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107394979185 1.310e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107431544259 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107399156598 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107397584071 4.380e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308203475 2 5 0.0236776803 2 3 0.0173789220 4 58 0.0166424971 2 6 -0.0160327824 4 59 -0.0126015625 2 1 0.0125312396 2 36 -0.0114208922 4 68 -0.0111126791 3 12 -0.0110174372 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421992933 4 4 60 60 -0.0408724700 3 3 5 5 -0.0255715463 4 4 58 60 0.0241228701 4 4 60 58 0.0241228701 2 2 5 5 -0.0223279246 3 3 58 60 0.0221245323 3 3 60 58 0.0221245323 2 4 5 60 0.0203487288 4 2 60 5 0.0203487288 SCF energy (wfn) = -112.752278867029702 Reference energy (file100) = -112.752278867029773 Opposite-spin MP2 correlation energy = -0.222762915807171 Same-spin MP2 correlation energy = -0.080080549846287 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843465653459 * MP2 total energy = -113.055122332683226 Opposite-spin CCSD correlation energy = -0.241526678448929 Same-spin CCSD correlation energy = -0.067580719135141 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107397584071 * CCSD total energy = -113.061386264613844 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149971 SCF energy (wfn) = -112.752278867029702 Reference energy (file100) = -112.752278867029773 CCSD energy (file100) = -0.309107397584071 Total CCSD energy (file100) = -113.061386264613844 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854124090296 * CCSD(T) total energy = -113.074240388704141 Psi4 stopped on: Thursday, 06 November 2025 03:42PM Psi4 wall time for execution: 0:00:11.93 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -3.0422188429368274e-16, 4.967672074262264, 0.0, 1.3021738883606564, -3.234192222610112, 0.0, 3.0422188429368274e-16, -4.967401575368801, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:42:08 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.233831672051 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.967672074262 0.000000000000 15.994914619570 C 1.302173888361 -3.234192222610 0.000000000000 12.000000000000 O 0.000000000000 -4.967401575369 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96859 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59016.96479 B = 1717.94667 C = 1669.35286 [MHz] Nuclear repulsion = 22.141522791149988 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282398 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8027453261E-03. Reciprocal condition number of the overlap matrix is 3.9053142859E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577751 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308722988586 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173678988093 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214100023092 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227663215010 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227894013335 -2.30798e-06 5.15410e-06 DIIS @RHF iter 6: -112.75227907738004 -1.37247e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227908242957 -5.04953e-09 1.74756e-07 DIIS @RHF iter 8: -112.75227908255407 -1.24501e-10 3.62483e-08 DIIS @RHF iter 9: -112.75227908255940 -5.32907e-12 7.18255e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047857 2App 0.072839 8Ap 0.076534 9Ap 0.078299 10Ap 0.100479 3App 0.107849 11Ap 0.113467 12Ap 0.162513 4App 0.166736 13Ap 0.174154 14Ap 0.203891 5App 0.218621 15Ap 0.220974 16Ap 0.234803 6App 0.253682 17Ap 0.254384 18Ap 0.282488 19Ap 0.338511 20Ap 0.404692 7App 0.419211 21Ap 0.443037 8App 0.468632 22Ap 0.499114 23Ap 0.513973 9App 0.539159 24Ap 0.552128 25Ap 0.567871 26Ap 0.595028 10App 0.605716 27Ap 0.616956 11App 0.617736 28Ap 0.690556 29Ap 0.734694 12App 0.749861 30Ap 0.819143 31Ap 0.927219 32Ap 0.964775 13App 1.003122 33Ap 1.030828 34Ap 1.065035 14App 1.065280 35Ap 1.101698 15App 1.206817 36Ap 1.215808 16App 1.259556 37Ap 1.276074 38Ap 1.312678 39Ap 1.380245 40Ap 1.440340 17App 1.442355 41Ap 1.453980 18App 1.658136 19App 1.665631 42Ap 1.676443 43Ap 1.717253 20App 1.960986 44Ap 1.976543 45Ap 2.098775 46Ap 2.144531 47Ap 2.217301 21App 2.237648 48Ap 2.261169 22App 2.357230 49Ap 2.434447 50Ap 2.619772 51Ap 2.983653 23App 3.296420 52Ap 3.306836 24App 3.556201 53Ap 3.562842 54Ap 3.609488 25App 3.671580 55Ap 3.677118 56Ap 4.027795 57Ap 4.479808 26App 4.870832 58Ap 4.882396 27App 5.000934 59Ap 5.008278 60Ap 5.648028 28App 5.835301 61Ap 5.873700 62Ap 7.070671 63Ap 18.276646 64Ap 33.514254 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227908255940 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499883 One-Electron Energy = -197.3745094946276879 Two-Electron Energy = 62.4807076209183094 Total Energy = -112.7522790825593972 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 : -7.7291464 7.8130433 0.0838969 Dipole Y : 59.2553872 -59.1443659 0.1110213 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391561 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:42:10 2025 Module time: user time = 12.31 seconds = 0.21 minutes system time = 0.29 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10287.52 seconds = 171.46 minutes system time = 728.39 seconds = 12.14 minutes total time = 1474 seconds = 24.57 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757850 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:42:12 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304710406 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114999 SCF energy = -112.75227908255940 One-electron energy = -56.42251247689157 Two-electron energy = 24.06542365028575 Reference energy = -112.75227908255988 *** tstop() called on nod13 at Thu Nov 6 15:42:15 2025 Module time: user time = 22.95 seconds = 0.38 minutes system time = 1.68 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 10315.00 seconds = 171.92 minutes system time = 730.25 seconds = 12.17 minutes total time = 1479 seconds = 24.65 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149988 SCF energy (wfn) = -112.752279082559397 Reference energy (file100) = -112.752279082559880 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028437718607620 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843771860762 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407598253980 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805293246444 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247764663223 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999917670628 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106185411437 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107490491644 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107713827827 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309108064834013 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107859128357 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107696515080 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107733087043 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107700684349 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107699109436 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308199909 2 5 0.0236622744 2 3 0.0173880249 4 58 0.0166445093 2 6 -0.0160428220 4 59 -0.0125994476 2 1 0.0125271205 2 36 -0.0114235069 4 68 -0.0111118879 3 12 -0.0110170807 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421981886 4 4 60 60 -0.0408711041 3 3 5 5 -0.0255408536 4 4 58 60 0.0241255017 4 4 60 58 0.0241255017 2 2 5 5 -0.0222968768 3 3 58 60 0.0221269127 3 3 60 58 0.0221269127 2 4 5 60 0.0203340676 4 2 60 5 0.0203340676 SCF energy (wfn) = -112.752279082559397 Reference energy (file100) = -112.752279082559880 Opposite-spin MP2 correlation energy = -0.222763185115564 Same-spin MP2 correlation energy = -0.080080586745198 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843771860762 * MP2 total energy = -113.055122854420645 Opposite-spin CCSD correlation energy = -0.241526943895938 Same-spin CCSD correlation energy = -0.067580755213499 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107699109436 * CCSD total energy = -113.061386781669313 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149988 SCF energy (wfn) = -112.752279082559397 Reference energy (file100) = -112.752279082559880 CCSD energy (file100) = -0.309107699109436 Total CCSD energy (file100) = -113.061386781669313 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854177374660 * CCSD(T) total energy = -113.074240959043976 Psi4 stopped on: Thursday, 06 November 2025 03:42PM Psi4 wall time for execution: 0:00:12.08 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0009973382531635682, 4.96931774715971, 0.0, 1.3016040584317936, -3.2356808860767186, 0.0, -0.0005698299288624063, -4.968890238835409, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:42:20 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000997338253 4.969317747160 0.000000000000 15.994914619570 C 1.301604058432 -3.235680886077 0.000000000000 12.000000000000 O -0.000569829929 -4.968890238835 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96795 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 58997.79854 B = 1716.82665 C = 1668.27997 [MHz] Nuclear repulsion = 22.141522791149978 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282366 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8037613695E-03. Reciprocal condition number of the overlap matrix is 3.9083294846E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577775 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308710122513 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173665762914 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214086974788 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227650127820 -1.35632e-04 2.48002e-05 DIIS @RHF iter 5: -112.75227880923644 -2.30796e-06 5.15407e-06 DIIS @RHF iter 6: -112.75227894648114 -1.37245e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227895153083 -5.04969e-09 1.74753e-07 DIIS @RHF iter 8: -112.75227895165517 -1.24345e-10 3.62459e-08 DIIS @RHF iter 9: -112.75227895166049 -5.31486e-12 7.17970e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556775 Virtual: 7Ap 0.047857 2App 0.072838 8Ap 0.076537 9Ap 0.078296 10Ap 0.100475 3App 0.107847 11Ap 0.113458 12Ap 0.162523 4App 0.166737 13Ap 0.174141 14Ap 0.203873 5App 0.218612 15Ap 0.220952 16Ap 0.234805 6App 0.253682 17Ap 0.254391 18Ap 0.282470 19Ap 0.338518 20Ap 0.404686 7App 0.419241 21Ap 0.442988 8App 0.468621 22Ap 0.499089 23Ap 0.513970 9App 0.539124 24Ap 0.552079 25Ap 0.567849 26Ap 0.595015 10App 0.605690 27Ap 0.616923 11App 0.617708 28Ap 0.690508 29Ap 0.734679 12App 0.749853 30Ap 0.818960 31Ap 0.927219 32Ap 0.964612 13App 1.003010 33Ap 1.030721 34Ap 1.064951 14App 1.065256 35Ap 1.101653 15App 1.206818 36Ap 1.215791 16App 1.259434 37Ap 1.275995 38Ap 1.312510 39Ap 1.380224 40Ap 1.440330 17App 1.442430 41Ap 1.453982 18App 1.658121 19App 1.665616 42Ap 1.676399 43Ap 1.717193 20App 1.960981 44Ap 1.976497 45Ap 2.098434 46Ap 2.144432 47Ap 2.217279 21App 2.237599 48Ap 2.261138 22App 2.357368 49Ap 2.434433 50Ap 2.619020 51Ap 2.983624 23App 3.295330 52Ap 3.305739 24App 3.556188 53Ap 3.562688 54Ap 3.608746 25App 3.671580 55Ap 3.677114 56Ap 4.027772 57Ap 4.479431 26App 4.870741 58Ap 4.882280 27App 5.000808 59Ap 5.008137 60Ap 5.648463 28App 5.834853 61Ap 5.873195 62Ap 7.067209 63Ap 18.276154 64Ap 33.514167 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227895166049 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499777 One-Electron Energy = -197.3745083440538224 Two-Electron Energy = 62.4807066012433552 Total Energy = -112.7522789516604860 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 : -7.7211696 7.8050657 0.0838961 Dipole Y : 59.2762286 -59.1652072 0.1110214 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391557 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:42:23 2025 Module time: user time = 17.57 seconds = 0.29 minutes system time = 0.42 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 10377.16 seconds = 172.95 minutes system time = 734.32 seconds = 12.24 minutes total time = 1487 seconds = 24.78 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814467 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:42:26 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671305093860 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227895166049 One-electron energy = -56.42251133747669 Two-electron energy = 24.06542264560460 Reference energy = -112.75227895166071 *** tstop() called on nod13 at Thu Nov 6 15:42:30 2025 Module time: user time = 23.61 seconds = 0.39 minutes system time = 1.96 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 10407.19 seconds = 173.45 minutes system time = 736.57 seconds = 12.28 minutes total time = 1494 seconds = 24.90 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278951660486 Reference energy (file100) = -112.752278951660713 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028435868279988 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843586827999 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407421000767 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805112824203 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247581171670 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999735426653 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106003229440 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107308089113 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107531565279 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107882530969 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107676778138 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107514197273 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107550765142 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107518371358 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107516797798 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308203285 2 5 0.0236698030 2 3 0.0173820183 4 58 0.0166443287 2 6 -0.0160376888 4 59 -0.0125993055 2 1 0.0125311395 2 36 -0.0114223050 4 68 -0.0111123843 3 12 -0.0110172202 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421992099 4 4 60 60 -0.0408722782 3 3 5 5 -0.0255560584 4 4 58 60 0.0241254950 4 4 60 58 0.0241254950 2 2 5 5 -0.0223118442 3 3 58 60 0.0221269844 3 3 60 58 0.0221269844 2 4 5 60 0.0203412712 4 2 60 5 0.0203412712 SCF energy (wfn) = -112.752278951660486 Reference energy (file100) = -112.752278951660713 Opposite-spin MP2 correlation energy = -0.222763022106787 Same-spin MP2 correlation energy = -0.080080564721212 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843586827999 * MP2 total energy = -113.055122538488718 Opposite-spin CCSD correlation energy = -0.241526783408285 Same-spin CCSD correlation energy = -0.067580733389513 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107516797798 * CCSD total energy = -113.061386468458508 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149978 SCF energy (wfn) = -112.752278951660486 Reference energy (file100) = -112.752278951660713 CCSD energy (file100) = -0.309107516797798 Total CCSD energy (file100) = -113.061386468458508 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854145562792 * CCSD(T) total energy = -113.074240614021306 Psi4 stopped on: Thursday, 06 November 2025 03:42PM Psi4 wall time for execution: 0:00:15.05 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0009973382531641766, 4.967323070653382, 0.0, 1.3027437182895192, -3.2345412262189934, 0.0, 0.0005698299288630147, -4.967750578977683, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:42:35 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000997338253 4.967323070653 0.000000000000 15.994914619570 C 1.302743718290 -3.234541226219 0.000000000000 12.000000000000 O 0.000569829929 -4.967750578978 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96957 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59046.35000 B = 1717.68594 C = 1669.13016 [MHz] Nuclear repulsion = 22.141522791149985 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282392 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8019413137E-03. Reciprocal condition number of the overlap matrix is 3.9036556147E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577773 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308714582758 -9.07396e-01 4.02346e-03 DIIS/ADIIS @RHF iter 2: -112.73173670439901 -8.64956e-03 3.40263e-03 DIIS/ADIIS @RHF iter 3: -112.75214091578667 -2.04042e-02 2.37188e-04 DIIS/ADIIS @RHF iter 4: -112.75227654745754 -1.35632e-04 2.48003e-05 DIIS @RHF iter 5: -112.75227885542645 -2.30797e-06 5.15408e-06 DIIS @RHF iter 6: -112.75227899267225 -1.37246e-07 1.08894e-06 DIIS @RHF iter 7: -112.75227899772169 -5.04944e-09 1.74755e-07 DIIS @RHF iter 8: -112.75227899784616 -1.24473e-10 3.62470e-08 DIIS @RHF iter 9: -112.75227899785150 -5.34328e-12 7.18086e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679048 2Ap -11.381666 3Ap -1.516702 4Ap -0.806619 5Ap -0.632892 1App -0.632845 6Ap -0.556774 Virtual: 7Ap 0.047853 2App 0.072836 8Ap 0.076536 9Ap 0.078299 10Ap 0.100465 3App 0.107836 11Ap 0.113462 12Ap 0.162524 4App 0.166737 13Ap 0.174137 14Ap 0.203902 5App 0.218640 15Ap 0.220982 16Ap 0.234796 6App 0.253681 17Ap 0.254377 18Ap 0.282482 19Ap 0.338515 20Ap 0.404688 7App 0.419216 21Ap 0.443048 8App 0.468603 22Ap 0.499099 23Ap 0.513997 9App 0.539141 24Ap 0.552116 25Ap 0.567849 26Ap 0.595019 10App 0.605714 27Ap 0.616944 11App 0.617714 28Ap 0.690522 29Ap 0.734681 12App 0.749857 30Ap 0.819053 31Ap 0.927216 32Ap 0.964971 13App 1.003341 33Ap 1.030961 34Ap 1.065047 14App 1.065269 35Ap 1.101690 15App 1.206817 36Ap 1.215810 16App 1.259727 37Ap 1.276223 38Ap 1.312707 39Ap 1.380305 40Ap 1.440331 17App 1.442196 41Ap 1.453856 18App 1.658129 19App 1.665622 42Ap 1.676422 43Ap 1.717206 20App 1.960984 44Ap 1.976553 45Ap 2.099318 46Ap 2.144553 47Ap 2.217292 21App 2.237699 48Ap 2.261193 22App 2.356909 49Ap 2.434153 50Ap 2.621313 51Ap 2.983656 23App 3.298749 52Ap 3.309078 24App 3.556192 53Ap 3.563117 54Ap 3.610825 25App 3.671580 55Ap 3.677116 56Ap 4.027791 57Ap 4.480616 26App 4.870994 58Ap 4.882572 27App 5.001201 59Ap 5.008567 60Ap 5.647076 28App 5.836239 61Ap 5.874563 62Ap 7.078037 63Ap 18.277670 64Ap 33.514431 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75227899785150 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499848 One-Electron Energy = -197.3745087431494483 Two-Electron Energy = 62.4807069541479549 Total Energy = -112.7522789978515050 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 : -7.7371243 7.8210209 0.0838966 Dipole Y : 59.2602732 -59.1492520 0.1110212 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1391559 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:42:37 2025 Module time: user time = 12.15 seconds = 0.20 minutes system time = 0.32 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10465.66 seconds = 174.43 minutes system time = 740.32 seconds = 12.34 minutes total time = 1501 seconds = 25.02 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3815269 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:42:39 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53671304926826 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227899785150 One-electron energy = -56.42251172897690 Two-electron energy = 24.06542298924321 Reference energy = -112.75227899785196 *** tstop() called on nod13 at Thu Nov 6 15:42:43 2025 Module time: user time = 22.96 seconds = 0.38 minutes system time = 1.87 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 10492.93 seconds = 174.88 minutes system time = 742.39 seconds = 12.37 minutes total time = 1507 seconds = 25.12 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149985 SCF energy (wfn) = -112.752278997851505 Reference energy (file100) = -112.752278997851960 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436504231261 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843650423126 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407481986098 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805174838384 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247644424275 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999798277447 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106066013034 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107370965377 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107594391118 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107945370338 1.456e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107739632007 4.296e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107577041123 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107613610293 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107581213718 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107579639838 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308200094 2 5 0.0236701445 2 3 0.0173849303 4 58 0.0166426758 2 6 -0.0160379371 4 59 -0.0126017082 2 1 0.0125272173 2 36 -0.0114220963 4 68 -0.0111121843 3 12 -0.0110172978 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421982708 4 4 60 60 -0.0408712943 3 3 5 5 -0.0255563222 4 4 58 60 0.0241228735 4 4 60 58 0.0241228735 2 2 5 5 -0.0223129348 3 3 58 60 0.0221244580 3 3 60 58 0.0221244580 2 4 5 60 0.0203415169 4 2 60 5 0.0203415169 SCF energy (wfn) = -112.752278997851505 Reference energy (file100) = -112.752278997851960 Opposite-spin MP2 correlation energy = -0.222763078589207 Same-spin MP2 correlation energy = -0.080080571833919 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843650423126 * MP2 total energy = -113.055122648275088 Opposite-spin CCSD correlation energy = -0.241526838716294 Same-spin CCSD correlation energy = -0.067580740923544 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107579639838 * CCSD total energy = -113.061386577491803 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149985 SCF energy (wfn) = -112.752278997851505 Reference energy (file100) = -112.752278997851960 CCSD energy (file100) = -0.309107579639838 Total CCSD energy (file100) = -113.061386577491803 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854155855956 * CCSD(T) total energy = -113.074240733347750 Psi4 stopped on: Thursday, 06 November 2025 03:42PM Psi4 wall time for execution: 0:00:11.66 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, -0.0003490036088818941, 4.968320408906546, 0.0, 1.3029158998752508, -3.235111056147856, 0.0, -0.0011675251073138453, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:42:47 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.300894504264 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000349003609 4.968320408907 0.000000000000 15.994914619570 C 1.302915899875 -3.235111056148 0.000000000000 12.000000000000 O -0.001167525107 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96874 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59021.22217 B = 1717.28435 C = 1668.73087 [MHz] Nuclear repulsion = 22.129808648327753 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8029081039E-03. Reciprocal condition number of the overlap matrix is 3.9061023456E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81442440631048 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72291054357316 -9.08486e-01 4.02737e-03 DIIS/ADIIS @RHF iter 2: -112.73153579543725 -8.62525e-03 3.40997e-03 DIIS/ADIIS @RHF iter 3: -112.75203523142355 -2.04994e-02 2.37319e-04 DIIS/ADIIS @RHF iter 4: -112.75217107071543 -1.35839e-04 2.48750e-05 DIIS @RHF iter 5: -112.75217339431313 -2.32360e-06 5.17378e-06 DIIS @RHF iter 6: -112.75217353294335 -1.38630e-07 1.10021e-06 DIIS @RHF iter 7: -112.75217353807963 -5.13629e-09 1.78667e-07 DIIS @RHF iter 8: -112.75217353820838 -1.28750e-10 3.76199e-08 DIIS @RHF iter 9: -112.75217353821415 -5.76961e-12 7.30986e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679065 2Ap -11.381920 3Ap -1.516283 4Ap -0.806568 5Ap -0.632636 1App -0.632589 6Ap -0.556840 Virtual: 7Ap 0.047839 2App 0.072792 8Ap 0.076515 9Ap 0.078305 10Ap 0.100410 3App 0.107804 11Ap 0.113451 12Ap 0.162455 4App 0.166589 13Ap 0.174071 14Ap 0.203883 5App 0.218637 15Ap 0.220976 16Ap 0.234762 6App 0.253668 17Ap 0.254382 18Ap 0.282488 19Ap 0.338522 20Ap 0.404647 7App 0.419200 21Ap 0.443039 8App 0.468597 22Ap 0.499067 23Ap 0.513958 9App 0.539117 24Ap 0.552021 25Ap 0.567789 26Ap 0.594985 10App 0.605661 27Ap 0.616943 11App 0.617622 28Ap 0.690446 29Ap 0.734675 12App 0.749935 30Ap 0.819076 31Ap 0.926552 32Ap 0.964888 13App 1.003285 33Ap 1.030966 34Ap 1.064851 14App 1.065240 35Ap 1.101621 15App 1.206696 36Ap 1.215686 16App 1.259662 37Ap 1.276164 38Ap 1.312657 39Ap 1.380276 40Ap 1.440401 17App 1.442218 41Ap 1.453811 18App 1.657932 19App 1.665306 42Ap 1.676333 43Ap 1.716827 20App 1.960754 44Ap 1.976297 45Ap 2.099085 46Ap 2.143667 47Ap 2.216517 21App 2.237656 48Ap 2.261078 22App 2.356964 49Ap 2.434098 50Ap 2.620942 51Ap 2.982934 23App 3.298222 52Ap 3.308579 24App 3.556222 53Ap 3.563065 54Ap 3.610507 25App 3.671574 55Ap 3.677108 56Ap 4.026905 57Ap 4.480425 26App 4.870942 58Ap 4.882502 27App 5.001132 59Ap 5.008492 60Ap 5.647264 28App 5.836027 61Ap 5.874381 62Ap 7.076405 63Ap 18.277424 64Ap 33.514380 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75217353821415 => Energetics <= Nuclear Repulsion Energy = 22.1298086483277530 One-Electron Energy = -197.3521620660804672 Two-Electron Energy = 62.4701798795385628 Total Energy = -112.7521735382141514 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 : -7.7234658 7.8081552 0.0846894 Dipole Y : 59.2691410 -59.1572296 0.1119114 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1403441 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:42:48 2025 Module time: user time = 11.33 seconds = 0.19 minutes system time = 0.22 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 10544.98 seconds = 175.75 minutes system time = 745.60 seconds = 12.43 minutes total time = 1512 seconds = 25.20 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813367 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:42:50 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53085398311863 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12980864832775 SCF energy = -112.75217353821415 One-electron energy = -56.41242360707983 Two-electron energy = 24.06129540365635 Reference energy = -112.75217353821436 *** tstop() called on nod13 at Thu Nov 6 15:42:54 2025 Module time: user time = 23.59 seconds = 0.39 minutes system time = 2.08 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 10572.68 seconds = 176.21 minutes system time = 747.85 seconds = 12.46 minutes total time = 1518 seconds = 25.30 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752173538214151 Reference energy (file100) = -112.752173538214365 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029556279999218 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302955627999922 0.000e+00 0.000000 0.000000 0.000000 0.145587 1 -0.294467193367960 7.291e-02 0.017549 0.037306 0.037306 0.146830 2 -0.305884805384384 2.889e-02 0.015993 0.033300 0.033300 0.155773 3 -0.309335331219324 1.198e-02 0.019494 0.040640 0.040640 0.163441 4 -0.309086792271861 2.263e-03 0.019858 0.041278 0.041278 0.163655 5 -0.309193420726267 8.735e-04 0.020064 0.041698 0.041698 0.163575 6 -0.309194704134494 1.820e-04 0.020100 0.041772 0.041772 0.163472 7 -0.309194930442930 4.310e-05 0.020105 0.041784 0.041784 0.163451 8 -0.309195282230234 1.459e-05 0.020108 0.041790 0.041790 0.163446 9 -0.309195075203394 4.309e-06 0.020109 0.041792 0.041792 0.163446 10 -0.309194912012163 1.314e-06 0.020109 0.041792 0.041792 0.163446 11 -0.309194948736593 4.957e-07 0.020109 0.041792 0.041792 0.163446 12 -0.309194916233044 1.932e-07 0.020109 0.041792 0.041792 0.163445 13 -0.309194914638640 4.395e-08 0.020109 0.041792 0.041792 0.163445 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308625892 2 5 0.0237964903 2 3 0.0174420978 4 58 0.0167183082 2 6 -0.0159327980 4 59 -0.0126523982 2 1 0.0125989955 2 36 -0.0114213546 4 68 -0.0111263040 3 12 -0.0110247502 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421371475 4 4 60 60 -0.0408467202 3 3 5 5 -0.0257005363 4 4 58 60 0.0241842298 4 4 60 58 0.0241842298 2 2 5 5 -0.0224979383 3 3 58 60 0.0221606577 3 3 60 58 0.0221606577 2 4 5 60 0.0204192831 4 2 60 5 0.0204192831 SCF energy (wfn) = -112.752173538214151 Reference energy (file100) = -112.752173538214365 Opposite-spin MP2 correlation energy = -0.222840835628229 Same-spin MP2 correlation energy = -0.080114792371693 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302955627999922 * MP2 total energy = -113.055129166214286 Opposite-spin CCSD correlation energy = -0.241598656110317 Same-spin CCSD correlation energy = -0.067596258528323 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309194914638640 * CCSD total energy = -113.061368452853003 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752173538214151 Reference energy (file100) = -112.752173538214365 CCSD energy (file100) = -0.309194914638640 Total CCSD energy (file100) = -113.061368452853003 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012871690668874 * CCSD(T) total energy = -113.074240143521877 Psi4 stopped on: Thursday, 06 November 2025 03:42PM Psi4 wall time for execution: 0:00:11.09 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, 0.0003490036088812857, 4.968320408906546, 0.0, 1.301431876846062, -3.235111056147856, 0.0, 0.0011675251073144538, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:42:58 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.303453272457 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000349003609 4.968320408907 0.000000000000 15.994914619570 C 1.301431876846 -3.235111056148 0.000000000000 12.000000000000 O 0.001167525107 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96879 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.75477 B = 1717.22816 C = 1668.67905 [MHz] Nuclear repulsion = 22.153238349673124 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8027942745E-03. Reciprocal condition number of the overlap matrix is 3.9058819248E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81695767960662 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72326170553769 -9.06304e-01 4.01956e-03 DIIS/ADIIS @RHF iter 2: -112.73193534079142 -8.67364e-03 3.39532e-03 DIIS/ADIIS @RHF iter 3: -112.75224492177779 -2.03096e-02 2.37058e-04 DIIS/ADIIS @RHF iter 4: -112.75238034714845 -1.35425e-04 2.47264e-05 DIIS @RHF iter 5: -112.75238263970741 -2.29256e-06 5.13449e-06 DIIS @RHF iter 6: -112.75238277558522 -1.35878e-07 1.07785e-06 DIIS @RHF iter 7: -112.75238278055002 -4.96480e-09 1.70942e-07 DIIS @RHF iter 8: -112.75238278067056 -1.20536e-10 3.48808e-08 DIIS @RHF iter 9: -112.75238278067552 -4.95959e-12 7.03666e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679032 2Ap -11.381413 3Ap -1.517121 4Ap -0.806670 5Ap -0.633148 1App -0.633101 6Ap -0.556709 Virtual: 7Ap 0.047871 2App 0.072882 8Ap 0.076558 9Ap 0.078290 10Ap 0.100530 3App 0.107878 11Ap 0.113469 12Ap 0.162591 4App 0.166885 13Ap 0.174208 14Ap 0.203893 5App 0.218615 15Ap 0.220957 16Ap 0.234840 6App 0.253695 17Ap 0.254386 18Ap 0.282464 19Ap 0.338511 20Ap 0.404728 7App 0.419258 21Ap 0.442998 8App 0.468627 22Ap 0.499121 23Ap 0.514009 9App 0.539148 24Ap 0.552173 25Ap 0.567910 26Ap 0.595049 10App 0.605742 27Ap 0.616924 11App 0.617801 28Ap 0.690583 29Ap 0.734686 12App 0.749774 30Ap 0.818936 31Ap 0.927880 32Ap 0.964695 13App 1.003065 33Ap 1.030716 34Ap 1.065148 14App 1.065285 35Ap 1.101723 15App 1.206939 36Ap 1.215916 16App 1.259499 37Ap 1.276054 38Ap 1.312559 39Ap 1.380253 40Ap 1.440260 17App 1.442409 41Ap 1.454027 18App 1.658312 19App 1.665937 42Ap 1.676487 43Ap 1.717572 20App 1.961211 44Ap 1.976753 45Ap 2.098659 46Ap 2.145321 47Ap 2.218059 21App 2.237642 48Ap 2.261255 22App 2.357314 49Ap 2.434488 50Ap 2.619387 51Ap 2.984349 23App 3.295855 52Ap 3.306235 24App 3.556158 53Ap 3.562744 54Ap 3.609058 25App 3.671586 55Ap 3.677122 56Ap 4.028657 57Ap 4.479619 26App 4.870794 58Ap 4.882350 27App 5.000877 59Ap 5.008211 60Ap 5.648279 28App 5.835064 61Ap 5.873376 62Ap 7.068832 63Ap 18.276397 64Ap 33.514219 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75238278067552 => Energetics <= Nuclear Repulsion Energy = 22.1532383496731242 One-Electron Energy = -197.3968550256360572 Two-Electron Energy = 62.4912338952874080 Total Energy = -112.7523827806755179 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 : -7.7348259 7.8179315 0.0831055 Dipole Y : 59.2673611 -59.1572296 0.1101315 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1379691 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:43:00 2025 Module time: user time = 13.38 seconds = 0.22 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10624.36 seconds = 177.07 minutes system time = 751.28 seconds = 12.52 minutes total time = 1524 seconds = 25.40 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813360 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:43:02 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54257283252390 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15323834967312 SCF energy = -112.75238278067552 One-electron energy = -56.43259815710680 Two-electron energy = 24.06954985928190 Reference energy = -112.75238278067567 *** tstop() called on nod13 at Thu Nov 6 15:43:05 2025 Module time: user time = 21.88 seconds = 0.36 minutes system time = 1.80 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 10650.56 seconds = 177.51 minutes system time = 753.21 seconds = 12.55 minutes total time = 1529 seconds = 25.48 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382780675518 Reference energy (file100) = -112.752382780675674 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027317495491036 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302731749549104 0.000e+00 0.000000 0.000000 0.000000 0.145443 1 -0.294347702079734 7.268e-02 0.017481 0.037152 0.037152 0.146780 2 -0.305725545784192 2.876e-02 0.015944 0.033187 0.033187 0.155722 3 -0.309159972291862 1.194e-02 0.019428 0.040489 0.040489 0.163367 4 -0.308912818166774 2.252e-03 0.019789 0.041121 0.041121 0.163579 5 -0.309018726744784 8.678e-04 0.019994 0.041537 0.041537 0.163501 6 -0.309020052828835 1.809e-04 0.020029 0.041611 0.041611 0.163399 7 -0.309020273428112 4.289e-05 0.020034 0.041623 0.041623 0.163378 8 -0.309020623584219 1.452e-05 0.020037 0.041628 0.041628 0.163373 9 -0.309020419109733 4.282e-06 0.020038 0.041630 0.041630 0.163373 10 -0.309020257124996 1.307e-06 0.020038 0.041630 0.041630 0.163372 11 -0.309020293537670 4.929e-07 0.020038 0.041630 0.041630 0.163372 12 -0.309020261250864 1.917e-07 0.020038 0.041630 0.041630 0.163372 13 -0.309020259697608 4.366e-08 0.020038 0.041630 0.041630 0.163372 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307776003 2 5 0.0235428219 2 3 0.0173248567 4 58 0.0165691096 2 6 -0.0161418201 4 59 -0.0125487557 2 1 0.0124598916 2 36 -0.0114227820 4 68 -0.0110982841 3 12 -0.0110097918 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422597157 4 4 60 60 -0.0408961586 3 3 5 5 -0.0254101821 4 4 58 60 0.0240641227 4 4 60 58 0.0240641227 2 2 5 5 -0.0221257250 3 3 58 60 0.0220907153 3 3 60 58 0.0220907153 2 4 5 60 0.0202623859 4 2 60 5 0.0202623859 SCF energy (wfn) = -112.752382780675518 Reference energy (file100) = -112.752382780675674 Opposite-spin MP2 correlation energy = -0.222685356252886 Same-spin MP2 correlation energy = -0.080046393296218 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302731749549104 * MP2 total energy = -113.055114530224785 Opposite-spin CCSD correlation energy = -0.241455029347271 Same-spin CCSD correlation energy = -0.067565230350337 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309020259697608 * CCSD total energy = -113.061403040373278 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382780675518 Reference energy (file100) = -112.752382780675674 CCSD energy (file100) = -0.309020259697608 Total CCSD energy (file100) = -113.061403040373278 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012836651235097 * CCSD(T) total energy = -113.074239691608383 Psi4 stopped on: Thursday, 06 November 2025 03:43PM Psi4 wall time for execution: 0:00:12.12 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, -3.0422188429368274e-16, 4.967971405297664, 0.0, 1.3032649034841324, -3.2354600597567376, 0.0, -0.0008185214984322554, -4.968669412515428, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:43:10 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.236390440244 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.967971405298 0.000000000000 15.994914619570 C 1.303264903484 -3.235460059757 0.000000000000 12.000000000000 O -0.000818521498 -4.968669412515 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96655 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 58955.56789 B = 1717.05026 C = 1668.45731 [MHz] Nuclear repulsion = 22.129808648327746 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282367 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8033262596E-03. Reciprocal condition number of the overlap matrix is 3.9072421018E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81442440631061 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72291041208568 -9.08486e-01 4.02737e-03 DIIS/ADIIS @RHF iter 2: -112.73153566169357 -8.62525e-03 3.40997e-03 DIIS/ADIIS @RHF iter 3: -112.75203510048846 -2.04994e-02 2.37318e-04 DIIS/ADIIS @RHF iter 4: -112.75217093937449 -1.35839e-04 2.48749e-05 DIIS @RHF iter 5: -112.75217326294862 -2.32357e-06 5.17375e-06 DIIS @RHF iter 6: -112.75217340157717 -1.38629e-07 1.10020e-06 DIIS @RHF iter 7: -112.75217340671324 -5.13607e-09 1.78665e-07 DIIS @RHF iter 8: -112.75217340684206 -1.28821e-10 3.76180e-08 DIIS @RHF iter 9: -112.75217340684773 -5.67013e-12 7.30767e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679065 2Ap -11.381920 3Ap -1.516283 4Ap -0.806568 5Ap -0.632636 1App -0.632589 6Ap -0.556840 Virtual: 7Ap 0.047838 2App 0.072792 8Ap 0.076517 9Ap 0.078303 10Ap 0.100396 3App 0.107793 11Ap 0.113443 12Ap 0.162467 4App 0.166590 13Ap 0.174039 14Ap 0.203872 5App 0.218620 15Ap 0.220968 16Ap 0.234756 6App 0.253667 17Ap 0.254352 18Ap 0.282480 19Ap 0.338524 20Ap 0.404665 7App 0.419203 21Ap 0.442993 8App 0.468574 22Ap 0.499061 23Ap 0.514024 9App 0.539142 24Ap 0.552003 25Ap 0.567747 26Ap 0.594988 10App 0.605672 27Ap 0.616938 11App 0.617551 28Ap 0.690389 29Ap 0.734629 12App 0.749927 30Ap 0.818903 31Ap 0.926549 32Ap 0.964910 13App 1.003315 33Ap 1.030867 34Ap 1.064861 14App 1.065200 35Ap 1.101575 15App 1.206693 36Ap 1.215673 16App 1.259671 37Ap 1.276197 38Ap 1.312562 39Ap 1.380293 40Ap 1.440407 17App 1.442192 41Ap 1.453789 18App 1.657924 19App 1.665285 42Ap 1.676318 43Ap 1.716760 20App 1.960750 44Ap 1.976296 45Ap 2.099128 46Ap 2.143563 47Ap 2.216499 21App 2.237665 48Ap 2.261133 22App 2.356899 49Ap 2.434017 50Ap 2.621180 51Ap 2.982917 23App 3.298618 52Ap 3.308906 24App 3.556210 53Ap 3.563071 54Ap 3.610697 25App 3.671573 55Ap 3.677102 56Ap 4.026882 57Ap 4.480558 26App 4.870961 58Ap 4.882531 27App 5.001172 59Ap 5.008533 60Ap 5.647101 28App 5.836165 61Ap 5.874403 62Ap 7.077639 63Ap 18.277590 64Ap 33.514405 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75217340684773 => Energetics <= Nuclear Repulsion Energy = 22.1298086483277459 One-Electron Energy = -197.3521608714791853 Two-Electron Energy = 62.4701788163037008 Total Energy = -112.7521734068477315 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 : -7.7283523 7.8130412 0.0846890 Dipole Y : 59.2740270 -59.1621157 0.1119113 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1403437 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:43:12 2025 Module time: user time = 12.03 seconds = 0.20 minutes system time = 0.29 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10706.78 seconds = 178.45 minutes system time = 757.16 seconds = 12.62 minutes total time = 1536 seconds = 25.60 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3812981 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:43:14 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53085398541249 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12980864832775 SCF energy = -112.75217340684773 One-electron energy = -56.41242243039230 Two-electron energy = 24.06129436062906 Reference energy = -112.75217340684799 *** tstop() called on nod13 at Thu Nov 6 15:43:18 2025 Module time: user time = 24.13 seconds = 0.40 minutes system time = 2.08 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 10735.28 seconds = 178.92 minutes system time = 759.39 seconds = 12.66 minutes total time = 1542 seconds = 25.70 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.129808648327746 SCF energy (wfn) = -112.752173406847731 Reference energy (file100) = -112.752173406847987 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029554657809393 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302955465780939 0.000e+00 0.000000 0.000000 0.000000 0.145587 1 -0.294467036137763 7.291e-02 0.017549 0.037306 0.037306 0.146830 2 -0.305884645680510 2.889e-02 0.015993 0.033300 0.033300 0.155773 3 -0.309335168966309 1.198e-02 0.019494 0.040640 0.040640 0.163441 4 -0.309086631286723 2.263e-03 0.019858 0.041278 0.041278 0.163655 5 -0.309193259740986 8.735e-04 0.020064 0.041698 0.041698 0.163575 6 -0.309194542968920 1.820e-04 0.020100 0.041772 0.041772 0.163472 7 -0.309194769399554 4.310e-05 0.020105 0.041784 0.041784 0.163451 8 -0.309195121150665 1.459e-05 0.020108 0.041790 0.041790 0.163446 9 -0.309194914086269 4.309e-06 0.020109 0.041792 0.041792 0.163446 10 -0.309194750921955 1.314e-06 0.020109 0.041792 0.041792 0.163445 11 -0.309194787643097 4.957e-07 0.020109 0.041792 0.041792 0.163445 12 -0.309194755145244 1.932e-07 0.020109 0.041792 0.041792 0.163445 13 -0.309194753551852 4.394e-08 0.020109 0.041792 0.041792 0.163445 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308624829 2 5 0.0238073659 2 3 0.0174380916 4 58 0.0167172933 2 6 -0.0159183254 4 59 -0.0126536038 2 1 0.0125992493 2 36 -0.0114210962 4 68 -0.0111268403 3 12 -0.0110249907 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421368802 4 4 60 60 -0.0408465959 3 3 5 5 -0.0257207151 4 4 58 60 0.0241827768 4 4 60 58 0.0241827768 2 2 5 5 -0.0225205772 3 3 58 60 0.0221591636 3 3 60 58 0.0221591636 2 4 5 60 0.0204296518 4 2 60 5 0.0204296518 SCF energy (wfn) = -112.752173406847731 Reference energy (file100) = -112.752173406847987 Opposite-spin MP2 correlation energy = -0.222840692261805 Same-spin MP2 correlation energy = -0.080114773519134 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302955465780939 * MP2 total energy = -113.055128872628927 Opposite-spin CCSD correlation energy = -0.241598514163440 Same-spin CCSD correlation energy = -0.067596239388412 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309194753551852 * CCSD total energy = -113.061368160399837 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.129808648327746 SCF energy (wfn) = -112.752173406847731 Reference energy (file100) = -112.752173406847987 CCSD energy (file100) = -0.309194753551852 Total CCSD energy (file100) = -113.061368160399837 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012871660726978 * CCSD(T) total energy = -113.074239821126824 Psi4 stopped on: Thursday, 06 November 2025 03:43PM Psi4 wall time for execution: 0:00:12.06 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -3.0422188429368274e-16, 4.968669412515428, 0.0, 1.3010828732371804, -3.234762052538974, 0.0, 0.0008185214984328639, -4.967971405297664, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:43:22 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.233831672051 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968669412515 0.000000000000 15.994914619570 C 1.301082873237 -3.234762052539 0.000000000000 12.000000000000 O 0.000818521498 -4.967971405298 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97098 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59088.62588 B = 1717.46224 C = 1668.95268 [MHz] Nuclear repulsion = 22.153238349673124 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282389 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8023732216E-03. Reciprocal condition number of the overlap matrix is 3.9047356830E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81695767960663 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72326183739203 -9.06304e-01 4.01956e-03 DIIS/ADIIS @RHF iter 2: -112.73193547489903 -8.67364e-03 3.39533e-03 DIIS/ADIIS @RHF iter 3: -112.75224505301041 -2.03096e-02 2.37058e-04 DIIS/ADIIS @RHF iter 4: -112.75238047878895 -1.35426e-04 2.47265e-05 DIIS @RHF iter 5: -112.75238277137144 -2.29258e-06 5.13451e-06 DIIS @RHF iter 6: -112.75238290725089 -1.35879e-07 1.07786e-06 DIIS @RHF iter 7: -112.75238291221612 -4.96523e-09 1.70944e-07 DIIS @RHF iter 8: -112.75238291233647 -1.20352e-10 3.48829e-08 DIIS @RHF iter 9: -112.75238291234123 -4.76064e-12 7.03900e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679032 2Ap -11.381413 3Ap -1.517121 4Ap -0.806670 5Ap -0.633148 1App -0.633101 6Ap -0.556709 Virtual: 7Ap 0.047871 2App 0.072883 8Ap 0.076556 9Ap 0.078292 10Ap 0.100544 3App 0.107889 11Ap 0.113477 12Ap 0.162579 4App 0.166884 13Ap 0.174239 14Ap 0.203904 5App 0.218632 15Ap 0.220965 16Ap 0.234845 6App 0.253696 17Ap 0.254416 18Ap 0.282472 19Ap 0.338509 20Ap 0.404709 7App 0.419254 21Ap 0.443044 8App 0.468651 22Ap 0.499127 23Ap 0.513944 9App 0.539123 24Ap 0.552191 25Ap 0.567953 26Ap 0.595047 10App 0.605731 27Ap 0.616929 11App 0.617872 28Ap 0.690640 29Ap 0.734731 12App 0.749782 30Ap 0.819109 31Ap 0.927883 32Ap 0.964674 13App 1.003035 33Ap 1.030814 34Ap 1.065139 14App 1.065325 35Ap 1.101769 15App 1.206942 36Ap 1.215929 16App 1.259490 37Ap 1.276021 38Ap 1.312655 39Ap 1.380236 40Ap 1.440253 17App 1.442435 41Ap 1.454049 18App 1.658320 19App 1.665958 42Ap 1.676503 43Ap 1.717639 20App 1.961215 44Ap 1.976754 45Ap 2.098619 46Ap 2.145423 47Ap 2.218077 21App 2.237633 48Ap 2.261201 22App 2.357378 49Ap 2.434568 50Ap 2.619153 51Ap 2.984366 23App 3.295460 52Ap 3.305910 24App 3.556170 53Ap 3.562735 54Ap 3.608871 25App 3.671588 55Ap 3.677129 56Ap 4.028681 57Ap 4.479488 26App 4.870774 58Ap 4.882322 27App 5.000837 59Ap 5.008171 60Ap 5.648439 28App 5.834926 61Ap 5.873355 62Ap 7.067604 63Ap 18.276232 64Ap 33.514193 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75238291234123 => Energetics <= Nuclear Repulsion Energy = 22.1532383496731242 One-Electron Energy = -197.3968562225472851 Two-Electron Energy = 62.4912349605329283 Total Energy = -112.7523829123412327 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 : -7.7299395 7.8130454 0.0831059 Dipole Y : 59.2624752 -59.1523436 0.1101316 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1379694 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:43:24 2025 Module time: user time = 11.54 seconds = 0.19 minutes system time = 0.33 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10791.22 seconds = 179.85 minutes system time = 763.15 seconds = 12.72 minutes total time = 1548 seconds = 25.80 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813448 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:43:26 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54257283022507 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15323834967312 SCF energy = -112.75238291234123 One-electron energy = -56.43259933656626 Two-electron energy = 24.06955090477679 Reference energy = -112.75238291234140 *** tstop() called on nod13 at Thu Nov 6 15:43:29 2025 Module time: user time = 22.41 seconds = 0.37 minutes system time = 2.12 seconds = 0.04 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 10817.89 seconds = 180.30 minutes system time = 765.44 seconds = 12.76 minutes total time = 1553 seconds = 25.88 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382912341233 Reference energy (file100) = -112.752382912341403 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027319118062907 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302731911806291 0.000e+00 0.000000 0.000000 0.000000 0.145443 1 -0.294347859392089 7.268e-02 0.017481 0.037152 0.037152 0.146780 2 -0.305725705555613 2.876e-02 0.015944 0.033187 0.033187 0.155722 3 -0.309160134600145 1.194e-02 0.019428 0.040489 0.040489 0.163367 4 -0.308912979209765 2.252e-03 0.019789 0.041121 0.041121 0.163579 5 -0.309018887788507 8.678e-04 0.019994 0.041537 0.041537 0.163501 6 -0.309020214051686 1.809e-04 0.020029 0.041611 0.041611 0.163399 7 -0.309020434530064 4.289e-05 0.020034 0.041623 0.041623 0.163378 8 -0.309020784721829 1.452e-05 0.020037 0.041628 0.041628 0.163373 9 -0.309020580284764 4.282e-06 0.020038 0.041630 0.041630 0.163373 10 -0.309020418273251 1.307e-06 0.020038 0.041630 0.041630 0.163372 11 -0.309020454689175 4.929e-07 0.020038 0.041630 0.041630 0.163372 12 -0.309020422396720 1.917e-07 0.020038 0.041630 0.041630 0.163372 13 -0.309020420842460 4.367e-08 0.020038 0.041630 0.041630 0.163372 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307777191 2 5 0.0235326241 2 3 0.0173288076 4 58 0.0165701254 2 6 -0.0161549799 4 59 -0.0125475305 2 1 0.0124596016 2 36 -0.0114229884 4 68 -0.0110977468 3 12 -0.0110095512 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422600194 4 4 60 60 -0.0408963286 3 3 5 5 -0.0253913929 4 4 58 60 0.0240655990 4 4 60 58 0.0240655990 2 2 5 5 -0.0221046739 3 3 58 60 0.0220922284 3 3 60 58 0.0220922284 2 4 5 60 0.0202526586 4 2 60 5 0.0202526586 SCF energy (wfn) = -112.752382912341233 Reference energy (file100) = -112.752382912341403 Opposite-spin MP2 correlation energy = -0.222685499676641 Same-spin MP2 correlation energy = -0.080046412129650 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302731911806291 * MP2 total energy = -113.055114824147694 Opposite-spin CCSD correlation energy = -0.241455171352940 Same-spin CCSD correlation energy = -0.067565249489520 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309020420842460 * CCSD total energy = -113.061403333183861 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382912341233 Reference energy (file100) = -112.752382912341403 CCSD energy (file100) = -0.309020420842460 Total CCSD energy (file100) = -113.061403333183861 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012836681157428 * CCSD(T) total energy = -113.074240014341285 Psi4 stopped on: Thursday, 06 November 2025 03:43PM Psi4 wall time for execution: 0:00:11.89 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0009973382531635682, 4.968320408906546, 0.0, 1.3026950735552696, -3.235111056147856, 0.0, -0.0013883514272949658, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:43:34 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000997338253 4.968320408907 0.000000000000 15.994914619570 C 1.302695073555 -3.235111056148 0.000000000000 12.000000000000 O -0.001388351427 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96557 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58926.27174 B = 1717.31080 C = 1668.67983 [MHz] Nuclear repulsion = 22.129808648327753 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282379 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8041328950E-03. Reciprocal condition number of the overlap matrix is 3.9089069566E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81442440631028 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72291049596055 -9.08486e-01 4.02737e-03 DIIS/ADIIS @RHF iter 2: -112.73153574697946 -8.62525e-03 3.40997e-03 DIIS/ADIIS @RHF iter 3: -112.75203518475779 -2.04994e-02 2.37318e-04 DIIS/ADIIS @RHF iter 4: -112.75217102389101 -1.35839e-04 2.48750e-05 DIIS @RHF iter 5: -112.75217334747924 -2.32359e-06 5.17377e-06 DIIS @RHF iter 6: -112.75217348610897 -1.38630e-07 1.10020e-06 DIIS @RHF iter 7: -112.75217349124506 -5.13609e-09 1.78666e-07 DIIS @RHF iter 8: -112.75217349137395 -1.28892e-10 3.76193e-08 DIIS @RHF iter 9: -112.75217349137996 -6.01119e-12 7.30929e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679065 2Ap -11.381920 3Ap -1.516283 4Ap -0.806568 5Ap -0.632636 1App -0.632589 6Ap -0.556840 Virtual: 7Ap 0.047843 2App 0.072794 8Ap 0.076516 9Ap 0.078303 10Ap 0.100410 3App 0.107806 11Ap 0.113448 12Ap 0.162457 4App 0.166590 13Ap 0.174056 14Ap 0.203860 5App 0.218601 15Ap 0.220960 16Ap 0.234762 6App 0.253669 17Ap 0.254358 18Ap 0.282486 19Ap 0.338520 20Ap 0.404670 7App 0.419197 21Ap 0.442981 8App 0.468602 22Ap 0.499076 23Ap 0.513999 9App 0.539160 24Ap 0.552015 25Ap 0.567768 26Ap 0.594997 10App 0.605674 27Ap 0.616950 11App 0.617573 28Ap 0.690423 29Ap 0.734642 12App 0.749932 30Ap 0.818993 31Ap 0.926551 32Ap 0.964714 13App 1.003096 33Ap 1.030735 34Ap 1.064849 14App 1.065212 35Ap 1.101582 15App 1.206693 36Ap 1.215670 16App 1.259500 37Ap 1.276048 38Ap 1.312533 39Ap 1.380234 40Ap 1.440417 17App 1.442350 41Ap 1.453913 18App 1.657931 19App 1.665295 42Ap 1.676338 43Ap 1.716807 20App 1.960752 44Ap 1.976287 45Ap 2.098586 46Ap 2.143538 47Ap 2.216509 21App 2.237614 48Ap 2.261109 22App 2.357220 49Ap 2.434312 50Ap 2.619639 51Ap 2.982914 23App 3.296289 52Ap 3.306664 24App 3.556219 53Ap 3.562795 54Ap 3.609362 25App 3.671573 55Ap 3.677103 56Ap 4.026886 57Ap 4.479751 26App 4.870799 58Ap 4.882354 27App 5.000905 59Ap 5.008244 60Ap 5.648053 28App 5.835228 61Ap 5.873540 62Ap 7.070274 63Ap 18.276567 64Ap 33.514229 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75217349137996 => Energetics <= Nuclear Repulsion Energy = 22.1298086483277530 One-Electron Energy = -197.3521616219032069 Two-Electron Energy = 62.4701794821954906 Total Energy = -112.7521734913799634 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 : -7.7203744 7.8050636 0.0846892 Dipole Y : 59.2691409 -59.1572296 0.1119113 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1403439 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:43:36 2025 Module time: user time = 11.33 seconds = 0.19 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10874.69 seconds = 181.24 minutes system time = 769.23 seconds = 12.82 minutes total time = 1560 seconds = 26.00 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3816081 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:43:38 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53085398325860 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12980864832775 SCF energy = -112.75217349137996 One-electron energy = -56.41242317690146 Two-electron energy = 24.06129502045206 Reference energy = -112.75217349138023 *** tstop() called on nod13 at Thu Nov 6 15:43:42 2025 Module time: user time = 25.75 seconds = 0.43 minutes system time = 1.97 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 10904.63 seconds = 181.74 minutes system time = 771.40 seconds = 12.86 minutes total time = 1566 seconds = 26.10 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752173491379963 Reference energy (file100) = -112.752173491380233 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029555870572604 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302955587057260 0.000e+00 0.000000 0.000000 0.000000 0.145587 1 -0.294467152232222 7.291e-02 0.017549 0.037306 0.037306 0.146830 2 -0.305884763918246 2.889e-02 0.015993 0.033300 0.033300 0.155773 3 -0.309335289037483 1.198e-02 0.019494 0.040640 0.040640 0.163441 4 -0.309086750511734 2.263e-03 0.019858 0.041278 0.041278 0.163655 5 -0.309193378971110 8.735e-04 0.020064 0.041698 0.041698 0.163575 6 -0.309194662327280 1.820e-04 0.020100 0.041772 0.041772 0.163472 7 -0.309194888667915 4.310e-05 0.020105 0.041784 0.041784 0.163451 8 -0.309195240446186 1.459e-05 0.020108 0.041790 0.041790 0.163446 9 -0.309195033414508 4.309e-06 0.020109 0.041792 0.041792 0.163446 10 -0.309194870227756 1.314e-06 0.020109 0.041792 0.041792 0.163445 11 -0.309194906951708 4.957e-07 0.020109 0.041792 0.041792 0.163446 12 -0.309194874447711 1.932e-07 0.020109 0.041792 0.041792 0.163445 13 -0.309194872853283 4.395e-08 0.020109 0.041792 0.041792 0.163445 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308624605 2 5 0.0237992371 2 3 0.0174412081 4 58 0.0167191285 2 6 -0.0159237063 4 59 -0.0126513485 2 1 0.0125991370 2 36 -0.0114225541 4 68 -0.0111265456 3 12 -0.0110247731 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421367873 4 4 60 60 -0.0408463931 3 3 5 5 -0.0257047214 4 4 58 60 0.0241853971 4 4 60 58 0.0241853971 2 2 5 5 -0.0225039065 3 3 58 60 0.0221616105 3 3 60 58 0.0221616105 2 4 5 60 0.0204219566 4 2 60 5 0.0204219566 SCF energy (wfn) = -112.752173491379963 Reference energy (file100) = -112.752173491380233 Opposite-spin MP2 correlation energy = -0.222840798639706 Same-spin MP2 correlation energy = -0.080114788417555 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302955587057260 * MP2 total energy = -113.055129078437488 Opposite-spin CCSD correlation energy = -0.241598619196110 Same-spin CCSD correlation energy = -0.067596253657173 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309194872853283 * CCSD total energy = -113.061368364233516 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.129808648327753 SCF energy (wfn) = -112.752173491379963 Reference energy (file100) = -112.752173491380233 CCSD energy (file100) = -0.309194872853283 Total CCSD energy (file100) = -113.061368364233516 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012871682227460 * CCSD(T) total energy = -113.074240046460972 Psi4 stopped on: Thursday, 06 November 2025 03:43PM Psi4 wall time for execution: 0:00:11.72 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0009973382531641766, 4.968320408906546, 0.0, 1.3016527031660432, -3.235111056147856, 0.0, 0.0013883514272955743, -4.968320408906546, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:43:46 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000997338253 4.968320408907 0.000000000000 15.994914619570 C 1.301652703166 -3.235111056148 0.000000000000 12.000000000000 O 0.001388351427 -4.968320408907 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97197 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59118.09123 B = 1717.20165 C = 1668.73009 [MHz] Nuclear repulsion = 22.153238349673124 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8015720859E-03. Reciprocal condition number of the overlap matrix is 3.9030831872E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81695767960649 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72326175320951 -9.06304e-01 4.01956e-03 DIIS/ADIIS @RHF iter 2: -112.73193538929007 -8.67364e-03 3.39533e-03 DIIS/ADIIS @RHF iter 3: -112.75224496846806 -2.03096e-02 2.37058e-04 DIIS/ADIIS @RHF iter 4: -112.75238039399724 -1.35426e-04 2.47264e-05 DIIS @RHF iter 5: -112.75238268656561 -2.29257e-06 5.13450e-06 DIIS @RHF iter 6: -112.75238282244402 -1.35878e-07 1.07785e-06 DIIS @RHF iter 7: -112.75238282740911 -4.96509e-09 1.70943e-07 DIIS @RHF iter 8: -112.75238282752923 -1.20124e-10 3.48815e-08 DIIS @RHF iter 9: -112.75238282753432 -5.08749e-12 7.03726e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679032 2Ap -11.381413 3Ap -1.517121 4Ap -0.806670 5Ap -0.633148 1App -0.633101 6Ap -0.556709 Virtual: 7Ap 0.047866 2App 0.072881 8Ap 0.076557 9Ap 0.078292 10Ap 0.100530 3App 0.107876 11Ap 0.113471 12Ap 0.162589 4App 0.166885 13Ap 0.174222 14Ap 0.203915 5App 0.218651 15Ap 0.220973 16Ap 0.234839 6App 0.253694 17Ap 0.254410 18Ap 0.282467 19Ap 0.338513 20Ap 0.404705 7App 0.419260 21Ap 0.443055 8App 0.468622 22Ap 0.499112 23Ap 0.513968 9App 0.539104 24Ap 0.552180 25Ap 0.567931 26Ap 0.595038 10App 0.605730 27Ap 0.616917 11App 0.617850 28Ap 0.690606 29Ap 0.734719 12App 0.749777 30Ap 0.819019 31Ap 0.927881 32Ap 0.964870 13App 1.003254 33Ap 1.030947 34Ap 1.065150 14App 1.065314 35Ap 1.101761 15App 1.206942 36Ap 1.215932 16App 1.259661 37Ap 1.276170 38Ap 1.312683 39Ap 1.380295 40Ap 1.440244 17App 1.442277 41Ap 1.453925 18App 1.658313 19App 1.665948 42Ap 1.676483 43Ap 1.717592 20App 1.961213 44Ap 1.976764 45Ap 2.099165 46Ap 2.145443 47Ap 2.218067 21App 2.237684 48Ap 2.261224 22App 2.357058 49Ap 2.434275 50Ap 2.620689 51Ap 2.984369 23App 3.297787 52Ap 3.308149 24App 3.556161 53Ap 3.563015 54Ap 3.610201 25App 3.671587 55Ap 3.677127 56Ap 4.028677 57Ap 4.480292 26App 4.870936 58Ap 4.882498 27App 5.001104 59Ap 5.008459 60Ap 5.647492 28App 5.835863 61Ap 5.874217 62Ap 7.074961 63Ap 18.277253 64Ap 33.514369 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75238282753432 => Energetics <= Nuclear Repulsion Energy = 22.1532383496731242 One-Electron Energy = -197.3968554703585028 Two-Electron Energy = 62.4912342931510523 Total Energy = -112.7523828275343192 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 : -7.7379174 7.8210230 0.0831056 Dipole Y : 59.2673612 -59.1572296 0.1101315 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1379692 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:43:48 2025 Module time: user time = 12.31 seconds = 0.21 minutes system time = 0.35 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10958.03 seconds = 182.63 minutes system time = 774.61 seconds = 12.91 minutes total time = 1572 seconds = 26.20 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3815855 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:43:50 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54257283239176 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15323834967312 SCF energy = -112.75238282753432 One-electron energy = -56.43259858782780 Two-electron energy = 24.06955024301162 Reference energy = -112.75238282753480 *** tstop() called on nod13 at Thu Nov 6 15:43:54 2025 Module time: user time = 24.57 seconds = 0.41 minutes system time = 1.90 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 10987.14 seconds = 183.12 minutes system time = 776.69 seconds = 12.94 minutes total time = 1578 seconds = 26.30 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382827534319 Reference energy (file100) = -112.752382827534802 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027317904704280 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302731790470428 0.000e+00 0.000000 0.000000 0.000000 0.145443 1 -0.294347743198781 7.268e-02 0.017481 0.037152 0.037152 0.146780 2 -0.305725587230519 2.876e-02 0.015944 0.033187 0.033187 0.155722 3 -0.309160014450723 1.194e-02 0.019428 0.040489 0.040489 0.163367 4 -0.308912859904192 2.252e-03 0.019789 0.041121 0.041121 0.163579 5 -0.309018768477701 8.678e-04 0.019994 0.041537 0.041537 0.163501 6 -0.309020094613475 1.809e-04 0.020029 0.041611 0.041611 0.163399 7 -0.309020315180893 4.289e-05 0.020034 0.041623 0.041623 0.163378 8 -0.309020665345915 1.452e-05 0.020037 0.041628 0.041628 0.163373 9 -0.309020460876226 4.282e-06 0.020038 0.041630 0.041630 0.163373 10 -0.309020298887055 1.307e-06 0.020038 0.041630 0.041630 0.163372 11 -0.309020335300199 4.929e-07 0.020038 0.041630 0.041630 0.163372 12 -0.309020303013845 1.917e-07 0.020038 0.041630 0.041630 0.163372 13 -0.309020301460613 4.367e-08 0.020038 0.041630 0.041630 0.163372 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307777342 2 5 0.0235402389 2 3 0.0173257330 4 58 0.0165682955 2 6 -0.0161505639 4 59 -0.0125497926 2 1 0.0124596860 2 36 -0.0114216215 4 68 -0.0110980432 3 12 -0.0110097678 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422600922 4 4 60 60 -0.0408965078 3 3 5 5 -0.0254063495 4 4 58 60 0.0240629663 4 4 60 58 0.0240629663 2 2 5 5 -0.0221201378 3 3 58 60 0.0220897686 3 3 60 58 0.0220897686 2 4 5 60 0.0202598661 4 2 60 5 0.0202598661 SCF energy (wfn) = -112.752382827534319 Reference energy (file100) = -112.752382827534802 Opposite-spin MP2 correlation energy = -0.222685393228586 Same-spin MP2 correlation energy = -0.080046397241841 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302731790470428 * MP2 total energy = -113.055114618005234 Opposite-spin CCSD correlation energy = -0.241455066246670 Same-spin CCSD correlation energy = -0.067565235213942 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309020301460613 * CCSD total energy = -113.061403128995408 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382827534319 Reference energy (file100) = -112.752382827534802 CCSD energy (file100) = -0.309020301460613 Total CCSD energy (file100) = -113.061403128995408 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012836659666750 * CCSD(T) total energy = -113.074239788662169 Psi4 stopped on: Thursday, 06 November 2025 03:44PM Psi4 wall time for execution: 0:00:14.57 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.96931774715971, 0.0, 1.3032649034841324, -3.2356808860767186, 0.0, -0.0008185214984322554, -4.968890238835409, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:44:01 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.969317747160 0.000000000000 15.994914619570 C 1.303264903484 -3.235680886077 0.000000000000 12.000000000000 O -0.000818521498 -4.968890238835 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96623 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 58946.07188 B = 1716.78573 C = 1668.19993 [MHz] Nuclear repulsion = 22.129808648327746 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282362 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8043351042E-03. Reciprocal condition number of the overlap matrix is 3.9096833807E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81442440631048 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72291043596039 -9.08486e-01 4.02737e-03 DIIS/ADIIS @RHF iter 2: -112.73153568761283 -8.62525e-03 3.40997e-03 DIIS/ADIIS @RHF iter 3: -112.75203512692275 -2.04994e-02 2.37318e-04 DIIS/ADIIS @RHF iter 4: -112.75217096587602 -1.35839e-04 2.48749e-05 DIIS @RHF iter 5: -112.75217328945401 -2.32358e-06 5.17375e-06 DIIS @RHF iter 6: -112.75217342808260 -1.38629e-07 1.10020e-06 DIIS @RHF iter 7: -112.75217343321881 -5.13622e-09 1.78666e-07 DIIS @RHF iter 8: -112.75217343334782 -1.29006e-10 3.76187e-08 DIIS @RHF iter 9: -112.75217343335341 -5.58487e-12 7.30847e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679065 2Ap -11.381920 3Ap -1.516283 4Ap -0.806568 5Ap -0.632636 1App -0.632589 6Ap -0.556840 Virtual: 7Ap 0.047841 2App 0.072794 8Ap 0.076518 9Ap 0.078303 10Ap 0.100409 3App 0.107805 11Ap 0.113445 12Ap 0.162460 4App 0.166590 13Ap 0.174053 14Ap 0.203861 5App 0.218608 15Ap 0.220958 16Ap 0.234759 6App 0.253666 17Ap 0.254373 18Ap 0.282479 19Ap 0.338522 20Ap 0.404658 7App 0.419212 21Ap 0.442980 8App 0.468601 22Ap 0.499067 23Ap 0.513987 9App 0.539135 24Ap 0.551989 25Ap 0.567758 26Ap 0.594983 10App 0.605654 27Ap 0.616938 11App 0.617573 28Ap 0.690400 29Ap 0.734646 12App 0.749931 30Ap 0.818957 31Ap 0.926550 32Ap 0.964663 13App 1.003072 33Ap 1.030764 34Ap 1.064792 14App 1.065215 35Ap 1.101581 15App 1.206693 36Ap 1.215668 16App 1.259467 37Ap 1.276022 38Ap 1.312492 39Ap 1.380227 40Ap 1.440405 17App 1.442367 41Ap 1.453889 18App 1.657929 19App 1.665289 42Ap 1.676333 43Ap 1.716769 20App 1.960752 44Ap 1.976270 45Ap 2.098522 46Ap 2.143532 47Ap 2.216497 21App 2.237592 48Ap 2.261062 22App 2.357250 49Ap 2.434266 50Ap 2.619473 51Ap 2.982906 23App 3.296047 52Ap 3.306432 24App 3.556216 53Ap 3.562768 54Ap 3.609184 25App 3.671573 55Ap 3.677102 56Ap 4.026882 57Ap 4.479669 26App 4.870777 58Ap 4.882316 27App 5.000879 59Ap 5.008215 60Ap 5.648144 28App 5.835135 61Ap 5.873457 62Ap 7.069511 63Ap 18.276455 64Ap 33.514210 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75217343335341 => Energetics <= Nuclear Repulsion Energy = 22.1298086483277459 One-Electron Energy = -197.3521610627734049 Two-Electron Energy = 62.4701789810922463 Total Energy = -112.7521734333534056 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 : -7.7283522 7.8130412 0.0846891 Dipole Y : 59.2771186 -59.1652072 0.1119114 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1403439 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:44:03 2025 Module time: user time = 15.46 seconds = 0.26 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11066.04 seconds = 184.43 minutes system time = 781.82 seconds = 13.03 minutes total time = 1587 seconds = 26.45 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3812717 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:44:05 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.53085398432611 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12980864832775 SCF energy = -112.75217343335341 One-electron energy = -56.41242264238524 Two-electron energy = 24.06129454502906 Reference energy = -112.75217343335454 *** tstop() called on nod13 at Thu Nov 6 15:44:09 2025 Module time: user time = 23.51 seconds = 0.39 minutes system time = 1.85 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11094.92 seconds = 184.92 minutes system time = 783.86 seconds = 13.06 minutes total time = 1593 seconds = 26.55 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.129808648327746 SCF energy (wfn) = -112.752173433353406 Reference energy (file100) = -112.752173433354542 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029555230202624 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302955523020262 0.000e+00 0.000000 0.000000 0.000000 0.145587 1 -0.294467090143526 7.291e-02 0.017549 0.037306 0.037306 0.146830 2 -0.305884700868237 2.889e-02 0.015993 0.033300 0.033300 0.155773 3 -0.309335225091882 1.198e-02 0.019494 0.040640 0.040640 0.163441 4 -0.309086687104297 2.263e-03 0.019858 0.041278 0.041278 0.163655 5 -0.309193315545668 8.735e-04 0.020064 0.041698 0.041698 0.163575 6 -0.309194598839881 1.820e-04 0.020100 0.041772 0.041772 0.163472 7 -0.309194825230784 4.310e-05 0.020105 0.041784 0.041784 0.163451 8 -0.309195176992677 1.459e-05 0.020108 0.041790 0.041790 0.163446 9 -0.309194969936845 4.309e-06 0.020109 0.041792 0.041792 0.163446 10 -0.309194806765947 1.314e-06 0.020109 0.041792 0.041792 0.163445 11 -0.309194843487853 4.957e-07 0.020109 0.041792 0.041792 0.163446 12 -0.309194810989248 1.932e-07 0.020109 0.041792 0.041792 0.163445 13 -0.309194809395735 4.394e-08 0.020109 0.041792 0.041792 0.163445 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308625268 2 5 0.0237995834 2 3 0.0174392943 4 58 0.0167190235 2 6 -0.0159265578 4 59 -0.0126515641 2 1 0.0126009078 2 36 -0.0114215694 4 68 -0.0111266065 3 12 -0.0110246523 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421369712 4 4 60 60 -0.0408467252 3 3 5 5 -0.0257059512 4 4 58 60 0.0241853598 4 4 60 58 0.0241853598 2 2 5 5 -0.0225051769 3 3 58 60 0.0221615272 3 3 60 58 0.0221615272 2 4 5 60 0.0204225893 4 2 60 5 0.0204225893 SCF energy (wfn) = -112.752173433353406 Reference energy (file100) = -112.752173433354542 Opposite-spin MP2 correlation energy = -0.222840742338713 Same-spin MP2 correlation energy = -0.080114780681549 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302955523020262 * MP2 total energy = -113.055128956374801 Opposite-spin CCSD correlation energy = -0.241598563386619 Same-spin CCSD correlation energy = -0.067596246009115 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309194809395735 * CCSD total energy = -113.061368242750277 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.129808648327746 SCF energy (wfn) = -112.752173433353406 Reference energy (file100) = -112.752173433354542 CCSD energy (file100) = -0.309194809395735 Total CCSD energy (file100) = -113.061368242750277 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012871670044587 * CCSD(T) total energy = -113.074239912794866 Psi4 stopped on: Thursday, 06 November 2025 03:44PM Psi4 wall time for execution: 0:00:13.80 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.967323070653382, 0.0, 1.3010828732371804, -3.2345412262189934, 0.0, 0.0008185214984328639, -4.967750578977683, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:44:14 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.967323070653 0.000000000000 15.994914619570 C 1.301082873237 -3.234541226219 0.000000000000 12.000000000000 O 0.000818521498 -4.967750578978 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97130 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59098.17355 B = 1717.72698 C = 1669.21029 [MHz] Nuclear repulsion = 22.153238349673124 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282393 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8013704852E-03. Reciprocal condition number of the overlap matrix is 3.9023086108E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81695767960662 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72326181343314 -9.06304e-01 4.01956e-03 DIIS/ADIIS @RHF iter 2: -112.73193544888407 -8.67364e-03 3.39533e-03 DIIS/ADIIS @RHF iter 3: -112.75224502649617 -2.03096e-02 2.37058e-04 DIIS/ADIIS @RHF iter 4: -112.75238045220661 -1.35426e-04 2.47265e-05 DIIS @RHF iter 5: -112.75238274478582 -2.29258e-06 5.13451e-06 DIIS @RHF iter 6: -112.75238288066495 -1.35879e-07 1.07785e-06 DIIS @RHF iter 7: -112.75238288562979 -4.96483e-09 1.70943e-07 DIIS @RHF iter 8: -112.75238288575014 -1.20352e-10 3.48821e-08 DIIS @RHF iter 9: -112.75238288575515 -5.01643e-12 7.03815e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679032 2Ap -11.381413 3Ap -1.517121 4Ap -0.806670 5Ap -0.633148 1App -0.633101 6Ap -0.556709 Virtual: 7Ap 0.047868 2App 0.072881 8Ap 0.076554 9Ap 0.078292 10Ap 0.100531 3App 0.107877 11Ap 0.113474 12Ap 0.162586 4App 0.166884 13Ap 0.174226 14Ap 0.203915 5App 0.218644 15Ap 0.220976 16Ap 0.234842 6App 0.253697 17Ap 0.254395 18Ap 0.282473 19Ap 0.338511 20Ap 0.404717 7App 0.419245 21Ap 0.443057 8App 0.468624 22Ap 0.499121 23Ap 0.513980 9App 0.539130 24Ap 0.552206 25Ap 0.567941 26Ap 0.595052 10App 0.605749 27Ap 0.616929 11App 0.617850 28Ap 0.690629 29Ap 0.734715 12App 0.749778 30Ap 0.819056 31Ap 0.927882 32Ap 0.964921 13App 1.003278 33Ap 1.030918 34Ap 1.065207 14App 1.065311 35Ap 1.101763 15App 1.206942 36Ap 1.215933 16App 1.259694 37Ap 1.276196 38Ap 1.312724 39Ap 1.380302 40Ap 1.440255 17App 1.442260 41Ap 1.453949 18App 1.658315 19App 1.665954 42Ap 1.676488 43Ap 1.717630 20App 1.961214 44Ap 1.976781 45Ap 2.099229 46Ap 2.145449 47Ap 2.218080 21App 2.237706 48Ap 2.261271 22App 2.357027 49Ap 2.434321 50Ap 2.620856 51Ap 2.984377 23App 3.298030 52Ap 3.308382 24App 3.556165 53Ap 3.563041 54Ap 3.610381 25App 3.671587 55Ap 3.677129 56Ap 4.028681 57Ap 4.480375 26App 4.870959 58Ap 4.882536 27App 5.001130 59Ap 5.008489 60Ap 5.647400 28App 5.835955 61Ap 5.874300 62Ap 7.075727 63Ap 18.277366 64Ap 33.514389 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75238288575515 => Energetics <= Nuclear Repulsion Energy = 22.1532383496731242 One-Electron Energy = -197.3968560309889142 Two-Electron Energy = 62.4912347955606293 Total Energy = -112.7523828857551536 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 : -7.7299396 7.8130454 0.0831058 Dipole Y : 59.2593835 -59.1492520 0.1101315 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1379693 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:44:16 2025 Module time: user time = 12.44 seconds = 0.21 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11159.38 seconds = 185.99 minutes system time = 788.00 seconds = 13.13 minutes total time = 1600 seconds = 26.67 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813724 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:44:18 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54257283132613 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15323834967312 SCF energy = -112.75238288575515 One-electron energy = -56.43259912400780 Two-electron energy = 24.06955071990546 Reference energy = -112.75238288575534 *** tstop() called on nod13 at Thu Nov 6 15:44:22 2025 Module time: user time = 24.34 seconds = 0.41 minutes system time = 1.88 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11188.24 seconds = 186.47 minutes system time = 790.02 seconds = 13.17 minutes total time = 1606 seconds = 26.77 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382885755154 Reference energy (file100) = -112.752382885755338 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3027318545167896 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302731854516790 0.000e+00 0.000000 0.000000 0.000000 0.145443 1 -0.294347805325071 7.268e-02 0.017481 0.037152 0.037152 0.146780 2 -0.305725650312263 2.876e-02 0.015944 0.033187 0.033187 0.155722 3 -0.309160078423193 1.194e-02 0.019428 0.040489 0.040489 0.163367 4 -0.308912923339433 2.252e-03 0.019789 0.041121 0.041121 0.163579 5 -0.309018831931234 8.678e-04 0.019994 0.041537 0.041537 0.163501 6 -0.309020158128426 1.809e-04 0.020029 0.041611 0.041611 0.163399 7 -0.309020378646209 4.289e-05 0.020034 0.041623 0.041623 0.163378 8 -0.309020728827328 1.452e-05 0.020037 0.041628 0.041628 0.163373 9 -0.309020524381719 4.282e-06 0.020038 0.041630 0.041630 0.163373 10 -0.309020362376754 1.307e-06 0.020038 0.041630 0.041630 0.163372 11 -0.309020398791923 4.929e-07 0.020038 0.041630 0.041630 0.163372 12 -0.309020366500212 1.917e-07 0.020038 0.041630 0.041630 0.163372 13 -0.309020364946075 4.367e-08 0.020038 0.041630 0.041630 0.163372 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307776664 2 5 0.0235400711 2 3 0.0173276164 4 58 0.0165684001 2 6 -0.0161474909 4 59 -0.0125495759 2 1 0.0124579687 2 36 -0.0114225530 4 68 -0.0110979820 3 12 -0.0110098887 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422599040 4 4 60 60 -0.0408961704 3 3 5 5 -0.0254054595 4 4 58 60 0.0240630028 4 4 60 58 0.0240630028 2 2 5 5 -0.0221192500 3 3 58 60 0.0220898515 3 3 60 58 0.0220898515 2 4 5 60 0.0202594045 4 2 60 5 0.0202594045 SCF energy (wfn) = -112.752382885755154 Reference energy (file100) = -112.752382885755338 Opposite-spin MP2 correlation energy = -0.222685449552601 Same-spin MP2 correlation energy = -0.080046404964189 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302731854516790 * MP2 total energy = -113.055114740272131 Opposite-spin CCSD correlation energy = -0.241455122084828 Same-spin CCSD correlation energy = -0.067565242861248 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309020364946075 * CCSD total energy = -113.061403250701417 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.153238349673124 SCF energy (wfn) = -112.752382885755154 Reference energy (file100) = -112.752382885755338 CCSD energy (file100) = -0.309020364946075 Total CCSD energy (file100) = -113.061403250701417 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012836671846257 * CCSD(T) total energy = -113.074239922547676 Psi4 stopped on: Thursday, 06 November 2025 03:44PM Psi4 wall time for execution: 0:00:13.58 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.300894504264111, 3.235111056147856, 0.0, -0.0003490036088818941, 4.968320408906546, 0.0, 1.3018248847517748, -3.23402004102438, 0.0, -0.0003490036088812857, -4.969138930404979, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:44:28 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.300894504264 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000349003609 4.968320408907 0.000000000000 15.994914619570 C 1.301824884752 -3.234020041024 0.000000000000 12.000000000000 O -0.000349003609 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97096 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59087.79567 B = 1717.20961 C = 1668.71346 [MHz] Nuclear repulsion = 22.125938054979343 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8026542060E-03. Reciprocal condition number of the overlap matrix is 3.9055292029E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81400565570301 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72285202279292 -9.08846e-01 4.02867e-03 DIIS/ADIIS @RHF iter 2: -112.73146918139959 -8.61716e-03 3.41240e-03 DIIS/ADIIS @RHF iter 3: -112.75200020315633 -2.05310e-02 2.37363e-04 DIIS/ADIIS @RHF iter 4: -112.75213611224305 -1.35909e-04 2.49001e-05 DIIS @RHF iter 5: -112.75213844109797 -2.32885e-06 5.18036e-06 DIIS @RHF iter 6: -112.75213858019312 -1.39095e-07 1.10397e-06 DIIS @RHF iter 7: -112.75213858535818 -5.16506e-09 1.79980e-07 DIIS @RHF iter 8: -112.75213858548851 -1.30328e-10 3.80751e-08 DIIS @RHF iter 9: -112.75213858549438 -5.86908e-12 7.35057e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679071 2Ap -11.382003 3Ap -1.516144 4Ap -0.806551 5Ap -0.632552 1App -0.632504 6Ap -0.556862 Virtual: 7Ap 0.047840 2App 0.072776 8Ap 0.076493 9Ap 0.078306 10Ap 0.100409 3App 0.107809 11Ap 0.113457 12Ap 0.162413 4App 0.166536 13Ap 0.174109 14Ap 0.203872 5App 0.218641 15Ap 0.220959 16Ap 0.234788 6App 0.253682 17Ap 0.254400 18Ap 0.282494 19Ap 0.338533 20Ap 0.404623 7App 0.419200 21Ap 0.443061 8App 0.468606 22Ap 0.499031 23Ap 0.513829 9App 0.539042 24Ap 0.552039 25Ap 0.567871 26Ap 0.594999 10App 0.605645 27Ap 0.616911 11App 0.617702 28Ap 0.690549 29Ap 0.734733 12App 0.749960 30Ap 0.819153 31Ap 0.926345 32Ap 0.964878 13App 1.003281 33Ap 1.030959 34Ap 1.064860 14App 1.065249 35Ap 1.101601 15App 1.206667 36Ap 1.215648 16App 1.259676 37Ap 1.276169 38Ap 1.312709 39Ap 1.380274 40Ap 1.440426 17App 1.442217 41Ap 1.453847 18App 1.657847 19App 1.665246 42Ap 1.676215 43Ap 1.716902 20App 1.960679 44Ap 1.976185 45Ap 2.098982 46Ap 2.143467 47Ap 2.216314 21App 2.237672 48Ap 2.261094 22App 2.356972 49Ap 2.434151 50Ap 2.620947 51Ap 2.982713 23App 3.298222 52Ap 3.308599 24App 3.556239 53Ap 3.563114 54Ap 3.610480 25App 3.671577 55Ap 3.677125 56Ap 4.026636 57Ap 4.480427 26App 4.870949 58Ap 4.882515 27App 5.001133 59Ap 5.008495 60Ap 5.647276 28App 5.836032 61Ap 5.874424 62Ap 7.076411 63Ap 18.277432 64Ap 33.514381 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75213858549438 => Energetics <= Nuclear Repulsion Energy = 22.1259380549793434 One-Electron Energy = -197.3447803494875075 Two-Electron Energy = 62.4667037090137853 Total Energy = -112.7521385854943787 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 : -7.7233706 7.8081573 0.0847867 Dipole Y : 59.2695620 -59.1572317 0.1123303 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1407369 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:44:30 2025 Module time: user time = 12.98 seconds = 0.22 minutes system time = 0.23 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11256.77 seconds = 187.61 minutes system time = 794.42 seconds = 13.24 minutes total time = 1614 seconds = 26.90 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760690 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:44:32 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.52891803035550 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12593805497934 SCF energy = -112.75213858549438 One-electron energy = -56.40909223072189 Two-electron energy = 24.05993362060312 Reference energy = -112.75213858549492 *** tstop() called on nod13 at Thu Nov 6 15:44:36 2025 Module time: user time = 25.31 seconds = 0.42 minutes system time = 2.12 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11286.42 seconds = 188.11 minutes system time = 796.73 seconds = 13.28 minutes total time = 1620 seconds = 27.00 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752138585494379 Reference energy (file100) = -112.752138585494919 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029928214915801 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302992821491580 0.000e+00 0.000000 0.000000 0.000000 0.145611 1 -0.294487087591480 7.295e-02 0.017560 0.037332 0.037332 0.146838 2 -0.305911298185414 2.891e-02 0.016001 0.033319 0.033319 0.155781 3 -0.309364490699757 1.199e-02 0.019505 0.040665 0.040665 0.163453 4 -0.309115720249054 2.265e-03 0.019870 0.041304 0.041304 0.163667 5 -0.309222468547820 8.744e-04 0.020076 0.041725 0.041725 0.163587 6 -0.309223744842345 1.821e-04 0.020112 0.041799 0.041799 0.163484 7 -0.309223971973143 4.314e-05 0.020117 0.041811 0.041811 0.163463 8 -0.309224324077928 1.460e-05 0.020120 0.041817 0.041817 0.163459 9 -0.309224116698644 4.314e-06 0.020121 0.041819 0.041819 0.163458 10 -0.309223953257186 1.316e-06 0.020121 0.041819 0.041819 0.163458 11 -0.309223990039262 4.963e-07 0.020121 0.041819 0.041819 0.163458 12 -0.309223957485456 1.935e-07 0.020121 0.041819 0.041819 0.163458 13 -0.309223955880996 4.400e-08 0.020121 0.041819 0.041819 0.163458 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308777155 2 5 0.0238372570 2 3 0.0174619824 4 58 0.0167440747 2 6 -0.0159017849 4 59 -0.0126666937 2 1 0.0126240983 2 36 -0.0114219835 4 68 -0.0111308722 3 12 -0.0110279882 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421200602 4 4 60 60 -0.0408409224 3 3 5 5 -0.0257480953 4 4 58 60 0.0242055960 4 4 60 58 0.0242055960 2 2 5 5 -0.0225510149 3 3 58 60 0.0221746649 3 3 60 58 0.0221746649 2 4 5 60 0.0204419735 4 2 60 5 0.0204419735 SCF energy (wfn) = -112.752138585494379 Reference energy (file100) = -112.752138585494919 Opposite-spin MP2 correlation energy = -0.222866692764167 Same-spin MP2 correlation energy = -0.080126128727413 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302992821491580 * MP2 total energy = -113.055131406986504 Opposite-spin CCSD correlation energy = -0.241622546843421 Same-spin CCSD correlation energy = -0.067601409037575 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309223955880996 * CCSD total energy = -113.061362541375914 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752138585494379 Reference energy (file100) = -112.752138585494919 CCSD energy (file100) = -0.309223955880996 Total CCSD energy (file100) = -113.061362541375914 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012877534914204 * CCSD(T) total energy = -113.074240076290124 Psi4 stopped on: Thursday, 06 November 2025 03:44PM Psi4 wall time for execution: 0:00:13.79 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3034532724572019, 3.235111056147856, 0.0, 0.0003490036088812857, 4.968320408906546, 0.0, 1.302522891969538, -3.236202071271332, 0.0, 0.0003490036088818941, -4.967501887408114, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:44:42 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.303453272457 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000349003609 4.968320408907 0.000000000000 15.994914619570 C 1.302522891970 -3.236202071271 0.000000000000 12.000000000000 O 0.000349003609 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96657 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58956.42361 B = 1717.30282 C = 1668.69646 [MHz] Nuclear repulsion = 22.157123290526940 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282381 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8030451187E-03. Reciprocal condition number of the overlap matrix is 3.9064481288E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81737747324188 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72331888325226 -9.05941e-01 4.01827e-03 DIIS/ADIIS @RHF iter 2: -112.73200046335209 -8.68158e-03 3.39291e-03 DIIS/ADIIS @RHF iter 3: -112.75227880915774 -2.02783e-02 2.37014e-04 DIIS/ADIIS @RHF iter 4: -112.75241416562450 -1.35356e-04 2.47020e-05 DIIS @RHF iter 5: -112.75241645308576 -2.28746e-06 5.12797e-06 DIIS @RHF iter 6: -112.75241658851090 -1.35425e-07 1.07421e-06 DIIS @RHF iter 7: -112.75241659344817 -4.93728e-09 1.69702e-07 DIIS @RHF iter 8: -112.75241659356733 -1.19158e-10 3.44300e-08 DIIS @RHF iter 9: -112.75241659357204 -4.70379e-12 6.98492e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679026 2Ap -11.381329 3Ap -1.517261 4Ap -0.806688 5Ap -0.633233 1App -0.633186 6Ap -0.556687 Virtual: 7Ap 0.047870 2App 0.072898 8Ap 0.076579 9Ap 0.078289 10Ap 0.100531 3App 0.107874 11Ap 0.113463 12Ap 0.162633 4App 0.166939 13Ap 0.174169 14Ap 0.203904 5App 0.218611 15Ap 0.220974 16Ap 0.234814 6App 0.253681 17Ap 0.254368 18Ap 0.282458 19Ap 0.338500 20Ap 0.404752 7App 0.419258 21Ap 0.442976 8App 0.468619 22Ap 0.499157 23Ap 0.514138 9App 0.539222 24Ap 0.552157 25Ap 0.567827 26Ap 0.595036 10App 0.605758 27Ap 0.616956 11App 0.617721 28Ap 0.690481 29Ap 0.734627 12App 0.749749 30Ap 0.818859 31Ap 0.928086 32Ap 0.964706 13App 1.003069 33Ap 1.030724 34Ap 1.065140 14App 1.065276 35Ap 1.101744 15App 1.206969 36Ap 1.215954 16App 1.259484 37Ap 1.276049 38Ap 1.312508 39Ap 1.380255 40Ap 1.440235 17App 1.442410 41Ap 1.453991 18App 1.658393 19App 1.666002 42Ap 1.676606 43Ap 1.717498 20App 1.961287 44Ap 1.976865 45Ap 2.098752 46Ap 2.145527 47Ap 2.218269 21App 2.237626 48Ap 2.261240 22App 2.357306 49Ap 2.434435 50Ap 2.619382 51Ap 2.984573 23App 3.295854 52Ap 3.306215 24App 3.556141 53Ap 3.562694 54Ap 3.609086 25App 3.671584 55Ap 3.677106 56Ap 4.028928 57Ap 4.479617 26App 4.870786 58Ap 4.882337 27App 5.000875 59Ap 5.008208 60Ap 5.648267 28App 5.835058 61Ap 5.873333 62Ap 7.068826 63Ap 18.276388 64Ap 33.514217 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75241659357204 => Energetics <= Nuclear Repulsion Energy = 22.1571232905269397 One-Electron Energy = -197.4042620341721772 Two-Electron Energy = 62.4947221500731871 Total Energy = -112.7524165935720362 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 : -7.7349237 7.8179294 0.0830056 Dipole Y : 59.2669419 -59.1572275 0.1097144 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1375761 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:44:44 2025 Module time: user time = 13.67 seconds = 0.23 minutes system time = 0.30 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11354.51 seconds = 189.24 minutes system time = 801.16 seconds = 13.35 minutes total time = 1628 seconds = 27.13 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3760790 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:44:46 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54451596710275 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15712329052694 SCF energy = -112.75241659357204 One-electron energy = -56.43593994406013 Two-electron energy = 24.07091602706320 Reference energy = -112.75241659357275 *** tstop() called on nod13 at Thu Nov 6 15:44:50 2025 Module time: user time = 27.39 seconds = 0.46 minutes system time = 2.01 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11386.29 seconds = 189.77 minutes system time = 803.36 seconds = 13.39 minutes total time = 1634 seconds = 27.23 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752416593572036 Reference energy (file100) = -112.752416593572747 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3026945378459940 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302694537845994 0.000e+00 0.000000 0.000000 0.000000 0.145420 1 -0.294327734587798 7.265e-02 0.017470 0.037127 0.037127 0.146772 2 -0.305699012001636 2.874e-02 0.015936 0.033168 0.033168 0.155713 3 -0.309130773856674 1.193e-02 0.019417 0.040464 0.040464 0.163355 4 -0.308883851094569 2.250e-03 0.019778 0.041095 0.041095 0.163567 5 -0.308989640570368 8.669e-04 0.019982 0.041511 0.041511 0.163488 6 -0.308990973548118 1.807e-04 0.020017 0.041584 0.041584 0.163386 7 -0.308991193323144 4.285e-05 0.020023 0.041596 0.041596 0.163366 8 -0.308991543161012 1.451e-05 0.020025 0.041602 0.041602 0.163361 9 -0.308991339033086 4.277e-06 0.020026 0.041603 0.041603 0.163360 10 -0.308991177295581 1.306e-06 0.020026 0.041604 0.041604 0.163360 11 -0.308991213650574 4.923e-07 0.020026 0.041603 0.041603 0.163360 12 -0.308991181414018 1.914e-07 0.020026 0.041604 0.041604 0.163360 13 -0.308991179870629 4.361e-08 0.020026 0.041604 0.041604 0.163360 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307622873 2 5 0.0234998281 2 3 0.0173049999 4 58 0.0165435561 2 6 -0.0161744822 4 59 -0.0125345666 2 1 0.0124349617 2 36 -0.0114221998 4 68 -0.0110937152 3 12 -0.0110065666 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422763019 4 4 60 60 -0.0409013216 3 3 5 5 -0.0253580660 4 4 58 60 0.0240425995 4 4 60 58 0.0240425995 3 3 58 60 0.0220765552 3 3 60 58 0.0220765552 2 2 5 5 -0.0220682491 2 4 5 60 0.0202372265 4 2 60 5 0.0202372265 SCF energy (wfn) = -112.752416593572036 Reference energy (file100) = -112.752416593572747 Opposite-spin MP2 correlation energy = -0.222659481661205 Same-spin MP2 correlation energy = -0.080035056184789 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302694537845994 * MP2 total energy = -113.055111131418741 Opposite-spin CCSD correlation energy = -0.241431106309098 Same-spin CCSD correlation energy = -0.067560073561531 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308991179870629 * CCSD total energy = -113.061407773443378 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752416593572036 Reference energy (file100) = -112.752416593572747 CCSD energy (file100) = -0.308991179870629 Total CCSD energy (file100) = -113.061407773443378 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012830818462281 * CCSD(T) total energy = -113.074238591905655 Psi4 stopped on: Thursday, 06 November 2025 03:44PM Psi4 wall time for execution: 0:00:12.63 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2363904402444015, 0.0, -3.0422188429368274e-16, 4.967971405297664, 0.0, 1.3021738883606564, -3.2343690446332616, 0.0, 3.0422188429368274e-16, -4.969487934013861, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:44:54 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.236390440244 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.967971405298 0.000000000000 15.994914619570 C 1.302173888361 -3.234369044633 0.000000000000 12.000000000000 O 0.000000000000 -4.969487934014 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96876 B = 0.05727 C = 0.05565 [cm^-1] Rotational constants: A = 59021.99257 B = 1716.97555 C = 1668.43990 [MHz] Nuclear repulsion = 22.125938054979340 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282369 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8030732648E-03. Reciprocal condition number of the overlap matrix is 3.9066708616E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81400565570273 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72285189088279 -9.08846e-01 4.02867e-03 DIIS/ADIIS @RHF iter 2: -112.73146904721295 -8.61716e-03 3.41240e-03 DIIS/ADIIS @RHF iter 3: -112.75200007180933 -2.05310e-02 2.37363e-04 DIIS/ADIIS @RHF iter 4: -112.75213598048937 -1.35909e-04 2.49000e-05 DIIS @RHF iter 5: -112.75213830932039 -2.32883e-06 5.18034e-06 DIIS @RHF iter 6: -112.75213844841358 -1.39093e-07 1.10397e-06 DIIS @RHF iter 7: -112.75213845357884 -5.16526e-09 1.79979e-07 DIIS @RHF iter 8: -112.75213845370919 -1.30356e-10 3.80732e-08 DIIS @RHF iter 9: -112.75213845371506 -5.86908e-12 7.34839e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679071 2Ap -11.382003 3Ap -1.516144 4Ap -0.806551 5Ap -0.632552 1App -0.632505 6Ap -0.556862 Virtual: 7Ap 0.047839 2App 0.072775 8Ap 0.076495 9Ap 0.078303 10Ap 0.100395 3App 0.107797 11Ap 0.113449 12Ap 0.162425 4App 0.166537 13Ap 0.174078 14Ap 0.203861 5App 0.218625 15Ap 0.220950 16Ap 0.234782 6App 0.253681 17Ap 0.254370 18Ap 0.282486 19Ap 0.338535 20Ap 0.404641 7App 0.419203 21Ap 0.443015 8App 0.468582 22Ap 0.499026 23Ap 0.513894 9App 0.539068 24Ap 0.552021 25Ap 0.567829 26Ap 0.595001 10App 0.605656 27Ap 0.616906 11App 0.617632 28Ap 0.690492 29Ap 0.734688 12App 0.749952 30Ap 0.818980 31Ap 0.926342 32Ap 0.964899 13App 1.003312 33Ap 1.030860 34Ap 1.064869 14App 1.065209 35Ap 1.101555 15App 1.206663 36Ap 1.215635 16App 1.259685 37Ap 1.276202 38Ap 1.312613 39Ap 1.380291 40Ap 1.440432 17App 1.442191 41Ap 1.453825 18App 1.657839 19App 1.665224 42Ap 1.676199 43Ap 1.716836 20App 1.960675 44Ap 1.976184 45Ap 2.099025 46Ap 2.143362 47Ap 2.216296 21App 2.237680 48Ap 2.261148 22App 2.356907 49Ap 2.434070 50Ap 2.621185 51Ap 2.982695 23App 3.298619 52Ap 3.308927 24App 3.556227 53Ap 3.563121 54Ap 3.610671 25App 3.671575 55Ap 3.677118 56Ap 4.026613 57Ap 4.480560 26App 4.870969 58Ap 4.882544 27App 5.001174 59Ap 5.008536 60Ap 5.647113 28App 5.836171 61Ap 5.874446 62Ap 7.077645 63Ap 18.277599 64Ap 33.514407 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75213845371506 => Energetics <= Nuclear Repulsion Energy = 22.1259380549793399 One-Electron Energy = -197.3447791510005800 Two-Electron Energy = 62.4667026423061671 Total Energy = -112.7521384537150766 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 : -7.7282570 7.8130433 0.0847863 Dipole Y : 59.2744479 -59.1621177 0.1123302 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1407366 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:44:56 2025 Module time: user time = 12.43 seconds = 0.21 minutes system time = 0.35 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11440.28 seconds = 190.67 minutes system time = 806.66 seconds = 13.44 minutes total time = 1640 seconds = 27.33 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756888 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:44:58 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.52891803265473 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12593805497934 SCF energy = -112.75213845371506 One-electron energy = -56.40909105016665 Two-electron energy = 24.05993257412671 Reference energy = -112.75213845371533 *** tstop() called on nod13 at Thu Nov 6 15:45:02 2025 Module time: user time = 25.75 seconds = 0.43 minutes system time = 2.13 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11470.37 seconds = 191.17 minutes system time = 808.94 seconds = 13.48 minutes total time = 1646 seconds = 27.43 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.125938054979340 SCF energy (wfn) = -112.752138453715062 Reference energy (file100) = -112.752138453715332 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029926591769296 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302992659176930 0.000e+00 0.000000 0.000000 0.000000 0.145611 1 -0.294486930245935 7.295e-02 0.017560 0.037332 0.037332 0.146838 2 -0.305911138370013 2.891e-02 0.016001 0.033319 0.033319 0.155781 3 -0.309364328336064 1.199e-02 0.019505 0.040665 0.040665 0.163453 4 -0.309115559155431 2.265e-03 0.019870 0.041304 0.041304 0.163667 5 -0.309222307454729 8.744e-04 0.020076 0.041725 0.041725 0.163587 6 -0.309223583568587 1.821e-04 0.020112 0.041799 0.041799 0.163484 7 -0.309223810821956 4.314e-05 0.020117 0.041811 0.041811 0.163463 8 -0.309224162890416 1.460e-05 0.020120 0.041817 0.041817 0.163458 9 -0.309223955473521 4.314e-06 0.020121 0.041819 0.041819 0.163458 10 -0.309223792059024 1.316e-06 0.020121 0.041819 0.041819 0.163458 11 -0.309223828837809 4.963e-07 0.020121 0.041819 0.041819 0.163458 12 -0.309223796289702 1.935e-07 0.020121 0.041819 0.041819 0.163458 13 -0.309223794686257 4.400e-08 0.020121 0.041819 0.041819 0.163458 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308776097 2 5 0.0238481649 2 3 0.0174579711 4 58 0.0167430593 2 6 -0.0158872261 4 59 -0.0126679006 2 1 0.0126243104 2 36 -0.0114217191 4 68 -0.0111314097 3 12 -0.0110282296 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421197942 4 4 60 60 -0.0408408007 3 3 5 5 -0.0257683481 4 4 58 60 0.0242041442 4 4 60 58 0.0242041442 2 2 5 5 -0.0225737485 3 3 58 60 0.0221731717 3 3 60 58 0.0221731717 2 4 5 60 0.0204523724 4 2 60 5 0.0204523724 SCF energy (wfn) = -112.752138453715062 Reference energy (file100) = -112.752138453715332 Opposite-spin MP2 correlation energy = -0.222866549291790 Same-spin MP2 correlation energy = -0.080126109885140 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302992659176930 * MP2 total energy = -113.055131112892255 Opposite-spin CCSD correlation energy = -0.241622404793025 Same-spin CCSD correlation energy = -0.067601389893232 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309223794686257 * CCSD total energy = -113.061362248401593 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.125938054979340 SCF energy (wfn) = -112.752138453715062 Reference energy (file100) = -112.752138453715332 CCSD energy (file100) = -0.309223794686257 Total CCSD energy (file100) = -113.061362248401593 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012877504938161 * CCSD(T) total energy = -113.074239753339754 Psi4 stopped on: Thursday, 06 November 2025 03:45PM Psi4 wall time for execution: 0:00:13.73 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.2338316720513105, 0.0, -3.0422188429368274e-16, 4.968669412515428, 0.0, 1.3021738883606564, -3.2358530676624504, 0.0, 3.0422188429368274e-16, -4.967152883799232, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:45:08 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.233831672051 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968669412515 0.000000000000 15.994914619570 C 1.302173888361 -3.235853067662 0.000000000000 12.000000000000 O 0.000000000000 -4.967152883799 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96877 B = 0.05729 C = 0.05567 [cm^-1] Rotational constants: A = 59022.14595 B = 1717.53692 C = 1668.97010 [MHz] Nuclear repulsion = 22.157123290526947 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282390 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8026249706E-03. Reciprocal condition number of the overlap matrix is 3.9053037933E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81737747324202 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72331901468398 -9.05942e-01 4.01827e-03 DIIS/ADIIS @RHF iter 2: -112.73200059701715 -8.68158e-03 3.39291e-03 DIIS/ADIIS @RHF iter 3: -112.75227893997875 -2.02783e-02 2.37014e-04 DIIS/ADIIS @RHF iter 4: -112.75241429685239 -1.35357e-04 2.47020e-05 DIIS @RHF iter 5: -112.75241658433748 -2.28749e-06 5.12800e-06 DIIS @RHF iter 6: -112.75241671976420 -1.35427e-07 1.07421e-06 DIIS @RHF iter 7: -112.75241672470152 -4.93732e-09 1.69704e-07 DIIS @RHF iter 8: -112.75241672482041 -1.18888e-10 3.44320e-08 DIIS @RHF iter 9: -112.75241672482545 -5.04485e-12 6.98728e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679026 2Ap -11.381329 3Ap -1.517260 4Ap -0.806688 5Ap -0.633233 1App -0.633186 6Ap -0.556687 Virtual: 7Ap 0.047870 2App 0.072899 8Ap 0.076577 9Ap 0.078292 10Ap 0.100545 3App 0.107885 11Ap 0.113471 12Ap 0.162620 4App 0.166937 13Ap 0.174201 14Ap 0.203915 5App 0.218627 15Ap 0.220983 16Ap 0.234819 6App 0.253681 17Ap 0.254398 18Ap 0.282466 19Ap 0.338498 20Ap 0.404733 7App 0.419254 21Ap 0.443022 8App 0.468642 22Ap 0.499162 23Ap 0.514073 9App 0.539197 24Ap 0.552175 25Ap 0.567869 26Ap 0.595033 10App 0.605747 27Ap 0.616961 11App 0.617791 28Ap 0.690538 29Ap 0.734673 12App 0.749757 30Ap 0.819032 31Ap 0.928090 32Ap 0.964685 13App 1.003038 33Ap 1.030822 34Ap 1.065131 14App 1.065316 35Ap 1.101790 15App 1.206972 36Ap 1.215967 16App 1.259475 37Ap 1.276016 38Ap 1.312604 39Ap 1.380238 40Ap 1.440228 17App 1.442436 41Ap 1.454013 18App 1.658402 19App 1.666023 42Ap 1.676621 43Ap 1.717564 20App 1.961290 44Ap 1.976866 45Ap 2.098713 46Ap 2.145629 47Ap 2.218286 21App 2.237617 48Ap 2.261186 22App 2.357371 49Ap 2.434516 50Ap 2.619147 51Ap 2.984590 23App 3.295459 52Ap 3.305889 24App 3.556153 53Ap 3.562684 54Ap 3.608899 25App 3.671585 55Ap 3.677113 56Ap 4.028951 57Ap 4.479486 26App 4.870766 58Ap 4.882308 27App 5.000836 59Ap 5.008168 60Ap 5.648427 28App 5.834921 61Ap 5.873312 62Ap 7.067598 63Ap 18.276224 64Ap 33.514191 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75241672482545 => Energetics <= Nuclear Repulsion Energy = 22.1571232905269468 One-Electron Energy = -197.4042632271969069 Two-Electron Energy = 62.4947232118445015 Total Energy = -112.7524167248254514 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 : -7.7300373 7.8130433 0.0830060 Dipole Y : 59.2620560 -59.1523415 0.1097145 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1375764 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:45:10 2025 Module time: user time = 12.19 seconds = 0.20 minutes system time = 0.23 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11538.12 seconds = 192.30 minutes system time = 813.50 seconds = 13.56 minutes total time = 1654 seconds = 27.57 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757448 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:45:12 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54451596480889 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15712329052695 SCF energy = -112.75241672482545 One-electron energy = -56.43594111965032 Two-electron energy = 24.07091706910722 Reference energy = -112.75241672482505 *** tstop() called on nod13 at Thu Nov 6 15:45:15 2025 Module time: user time = 22.98 seconds = 0.38 minutes system time = 1.80 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 11565.36 seconds = 192.76 minutes system time = 815.43 seconds = 13.59 minutes total time = 1659 seconds = 27.65 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.157123290526947 SCF energy (wfn) = -112.752416724825451 Reference energy (file100) = -112.752416724825054 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3026947000076244 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302694700007624 0.000e+00 0.000000 0.000000 0.000000 0.145420 1 -0.294327891784993 7.265e-02 0.017470 0.037127 0.037127 0.146772 2 -0.305699171661661 2.874e-02 0.015936 0.033168 0.033168 0.155713 3 -0.309130936054378 1.193e-02 0.019417 0.040464 0.040464 0.163355 4 -0.308884012029174 2.250e-03 0.019778 0.041095 0.041095 0.163567 5 -0.308989801506372 8.669e-04 0.019982 0.041511 0.041511 0.163488 6 -0.308991134662882 1.807e-04 0.020017 0.041584 0.041584 0.163387 7 -0.308991354317375 4.285e-05 0.020023 0.041596 0.041596 0.163366 8 -0.308991704190771 1.451e-05 0.020025 0.041602 0.041602 0.163361 9 -0.308991500100214 4.277e-06 0.020026 0.041603 0.041603 0.163360 10 -0.308991338335976 1.306e-06 0.020026 0.041604 0.041604 0.163360 11 -0.308991374694216 4.923e-07 0.020026 0.041604 0.041604 0.163360 12 -0.308991342452016 1.914e-07 0.020026 0.041604 0.041604 0.163360 13 -0.308991340907624 4.361e-08 0.020026 0.041604 0.041604 0.163360 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307624065 2 5 0.0234896777 2 3 0.0173089457 4 58 0.0165445715 2 6 -0.0161875377 4 59 -0.0125333428 2 1 0.0124346253 2 36 -0.0114223999 4 68 -0.0110931791 3 12 -0.0110063270 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422766069 4 4 60 60 -0.0409014940 3 3 5 5 -0.0253393816 4 4 58 60 0.0240440769 4 4 60 58 0.0240440769 3 3 58 60 0.0220780692 3 3 60 58 0.0220780692 2 2 5 5 -0.0220473245 2 4 5 60 0.0202275442 4 2 60 5 0.0202275442 SCF energy (wfn) = -112.752416724825451 Reference energy (file100) = -112.752416724825054 Opposite-spin MP2 correlation energy = -0.222659624979087 Same-spin MP2 correlation energy = -0.080035075028538 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302694700007624 * MP2 total energy = -113.055111424832674 Opposite-spin CCSD correlation energy = -0.241431248211287 Same-spin CCSD correlation energy = -0.067560092696337 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308991340907624 * CCSD total energy = -113.061408065732678 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.157123290526947 SCF energy (wfn) = -112.752416724825451 Reference energy (file100) = -112.752416724825054 CCSD energy (file100) = -0.308991340907624 Total CCSD energy (file100) = -113.061408065732678 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012830848350468 * CCSD(T) total energy = -113.074238914083139 Psi4 stopped on: Thursday, 06 November 2025 03:45PM Psi4 wall time for execution: 0:00:11.96 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, 0.0009973382531635682, 4.968320408906546, 0.0, 1.3016040584317936, -3.23402004102438, 0.0, -0.0005698299288624063, -4.969138930404979, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:45:20 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) 0.000997338253 4.968320408907 0.000000000000 15.994914619570 C 1.301604058432 -3.234020041024 0.000000000000 12.000000000000 O -0.000569829929 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96778 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58992.63178 B = 1717.23606 C = 1668.66241 [MHz] Nuclear repulsion = 22.125938054979343 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282378 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8038802971E-03. Reciprocal condition number of the overlap matrix is 3.9083366537E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81400565570277 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72285197504324 -9.08846e-01 4.02867e-03 DIIS/ADIIS @RHF iter 2: -112.73146913280181 -8.61716e-03 3.41240e-03 DIIS/ADIIS @RHF iter 3: -112.75200015635984 -2.05310e-02 2.37363e-04 DIIS/ADIIS @RHF iter 4: -112.75213606528773 -1.35909e-04 2.49000e-05 DIIS @RHF iter 5: -112.75213839413307 -2.32885e-06 5.18035e-06 DIIS @RHF iter 6: -112.75213853322742 -1.39094e-07 1.10397e-06 DIIS @RHF iter 7: -112.75213853839263 -5.16521e-09 1.79980e-07 DIIS @RHF iter 8: -112.75213853852271 -1.30086e-10 3.80745e-08 DIIS @RHF iter 9: -112.75213853852894 -6.22435e-12 7.35001e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679071 2Ap -11.382003 3Ap -1.516144 4Ap -0.806551 5Ap -0.632552 1App -0.632504 6Ap -0.556862 Virtual: 7Ap 0.047844 2App 0.072778 8Ap 0.076494 9Ap 0.078303 10Ap 0.100409 3App 0.107811 11Ap 0.113454 12Ap 0.162415 4App 0.166537 13Ap 0.174095 14Ap 0.203850 5App 0.218606 15Ap 0.220943 16Ap 0.234788 6App 0.253683 17Ap 0.254376 18Ap 0.282492 19Ap 0.338531 20Ap 0.404645 7App 0.419197 21Ap 0.443003 8App 0.468611 22Ap 0.499041 23Ap 0.513870 9App 0.539086 24Ap 0.552033 25Ap 0.567851 26Ap 0.595010 10App 0.605658 27Ap 0.616919 11App 0.617653 28Ap 0.690526 29Ap 0.734700 12App 0.749957 30Ap 0.819070 31Ap 0.926344 32Ap 0.964703 13App 1.003093 33Ap 1.030728 34Ap 1.064857 14App 1.065221 35Ap 1.101562 15App 1.206663 36Ap 1.215632 16App 1.259514 37Ap 1.276053 38Ap 1.312584 39Ap 1.380231 40Ap 1.440442 17App 1.442349 41Ap 1.453948 18App 1.657846 19App 1.665234 42Ap 1.676220 43Ap 1.716883 20App 1.960677 44Ap 1.976175 45Ap 2.098486 46Ap 2.143335 47Ap 2.216306 21App 2.237629 48Ap 2.261124 22App 2.357227 49Ap 2.434364 50Ap 2.619644 51Ap 2.982692 23App 3.296290 52Ap 3.306685 24App 3.556236 53Ap 3.562846 54Ap 3.609334 25App 3.671576 55Ap 3.677120 56Ap 4.026617 57Ap 4.479753 26App 4.870807 58Ap 4.882367 27App 5.000906 59Ap 5.008247 60Ap 5.648065 28App 5.835233 61Ap 5.873583 62Ap 7.070280 63Ap 18.276576 64Ap 33.514231 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75213853852894 => Energetics <= Nuclear Repulsion Energy = 22.1259380549793434 One-Electron Energy = -197.3447799037427046 Two-Electron Energy = 62.4667033102344220 Total Energy = -112.7521385385289392 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 : -7.7202791 7.8050657 0.0847866 Dipole Y : 59.2695619 -59.1572317 0.1123302 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1407368 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:45:22 2025 Module time: user time = 13.65 seconds = 0.23 minutes system time = 0.33 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11623.04 seconds = 193.72 minutes system time = 818.91 seconds = 13.65 minutes total time = 1666 seconds = 27.77 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814867 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:45:24 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.52891803049258 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12593805497934 SCF energy = -112.75213853852894 One-electron energy = -56.40909179909207 Two-electron energy = 24.05993323607655 Reference energy = -112.75213853852875 *** tstop() called on nod13 at Thu Nov 6 15:45:28 2025 Module time: user time = 24.05 seconds = 0.40 minutes system time = 1.97 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11651.60 seconds = 194.19 minutes system time = 821.04 seconds = 13.68 minutes total time = 1672 seconds = 27.87 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752138538528939 Reference energy (file100) = -112.752138538528754 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029927804877630 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302992780487763 0.000e+00 0.000000 0.000000 0.000000 0.145611 1 -0.294487046387095 7.295e-02 0.017560 0.037332 0.037332 0.146838 2 -0.305911256653345 2.891e-02 0.016001 0.033319 0.033319 0.155781 3 -0.309364448451151 1.199e-02 0.019505 0.040665 0.040665 0.163453 4 -0.309115678423790 2.265e-03 0.019870 0.041304 0.041304 0.163667 5 -0.309222426727636 8.744e-04 0.020076 0.041725 0.041725 0.163587 6 -0.309223702969962 1.821e-04 0.020112 0.041799 0.041799 0.163484 7 -0.309223930133080 4.314e-05 0.020117 0.041811 0.041811 0.163463 8 -0.309224282228792 1.460e-05 0.020120 0.041817 0.041817 0.163459 9 -0.309224074844656 4.314e-06 0.020121 0.041819 0.041819 0.163458 10 -0.309223911407689 1.316e-06 0.020121 0.041819 0.041819 0.163458 11 -0.309223948189286 4.963e-07 0.020121 0.041819 0.041819 0.163458 12 -0.309223915635033 1.935e-07 0.020121 0.041819 0.041819 0.163458 13 -0.309223914030548 4.400e-08 0.020121 0.041819 0.041819 0.163458 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308775875 2 5 0.0238399939 2 3 0.0174610946 4 58 0.0167448951 2 6 -0.0158926964 4 59 -0.0126656433 2 1 0.0126241905 2 36 -0.0114231739 4 68 -0.0111311141 3 12 -0.0110280114 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421197020 4 4 60 60 -0.0408405982 3 3 5 5 -0.0257522674 4 4 58 60 0.0242067639 4 4 60 58 0.0242067639 2 2 5 5 -0.0225569677 3 3 58 60 0.0221756173 3 3 60 58 0.0221756173 2 4 5 60 0.0204446369 4 2 60 5 0.0204446369 SCF energy (wfn) = -112.752138538528939 Reference energy (file100) = -112.752138538528754 Opposite-spin MP2 correlation energy = -0.222866655715666 Same-spin MP2 correlation energy = -0.080126124772097 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302992780487763 * MP2 total energy = -113.055131319016510 Opposite-spin CCSD correlation energy = -0.241622509870185 Same-spin CCSD correlation energy = -0.067601404160363 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309223914030548 * CCSD total energy = -113.061362452559308 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.125938054979343 SCF energy (wfn) = -112.752138538528939 Reference energy (file100) = -112.752138538528754 CCSD energy (file100) = -0.309223914030548 Total CCSD energy (file100) = -113.061362452559308 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012877526453972 * CCSD(T) total energy = -113.074239979013271 Psi4 stopped on: Thursday, 06 November 2025 03:45PM Psi4 wall time for execution: 0:00:12.88 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -0.0009973382531641766, 4.968320408906546, 0.0, 1.3027437182895192, -3.236202071271332, 0.0, 0.0005698299288630147, -4.967501887408114, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:45:33 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000997338253 4.968320408907 0.000000000000 15.994914619570 C 1.302743718290 -3.236202071271 0.000000000000 12.000000000000 O 0.000569829929 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96975 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59051.54642 B = 1717.27630 C = 1668.74750 [MHz] Nuclear repulsion = 22.157123290526940 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282381 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8018242354E-03. Reciprocal condition number of the overlap matrix is 3.9036522428E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81737747324202 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72331893078712 -9.05941e-01 4.01827e-03 DIIS/ADIIS @RHF iter 2: -112.73200051171102 -8.68158e-03 3.39291e-03 DIIS/ADIIS @RHF iter 3: -112.75227885571795 -2.02783e-02 2.37014e-04 DIIS/ADIIS @RHF iter 4: -112.75241421234277 -1.35357e-04 2.47020e-05 DIIS @RHF iter 5: -112.75241649981376 -2.28747e-06 5.12798e-06 DIIS @RHF iter 6: -112.75241663523954 -1.35426e-07 1.07421e-06 DIIS @RHF iter 7: -112.75241664017689 -4.93735e-09 1.69703e-07 DIIS @RHF iter 8: -112.75241664029596 -1.19073e-10 3.44306e-08 DIIS @RHF iter 9: -112.75241664030077 -4.80327e-12 6.98553e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679026 2Ap -11.381329 3Ap -1.517260 4Ap -0.806688 5Ap -0.633233 1App -0.633186 6Ap -0.556687 Virtual: 7Ap 0.047865 2App 0.072897 8Ap 0.076579 9Ap 0.078292 10Ap 0.100531 3App 0.107872 11Ap 0.113465 12Ap 0.162631 4App 0.166938 13Ap 0.174184 14Ap 0.203926 5App 0.218646 15Ap 0.220991 16Ap 0.234813 6App 0.253680 17Ap 0.254392 18Ap 0.282460 19Ap 0.338502 20Ap 0.404729 7App 0.419260 21Ap 0.443033 8App 0.468614 22Ap 0.499147 23Ap 0.514097 9App 0.539179 24Ap 0.552163 25Ap 0.567848 26Ap 0.595025 10App 0.605745 27Ap 0.616948 11App 0.617769 28Ap 0.690504 29Ap 0.734661 12App 0.749753 30Ap 0.818942 31Ap 0.928087 32Ap 0.964881 13App 1.003257 33Ap 1.030955 34Ap 1.065143 14App 1.065304 35Ap 1.101782 15App 1.206972 36Ap 1.215970 16App 1.259647 37Ap 1.276165 38Ap 1.312632 39Ap 1.380298 40Ap 1.440219 17App 1.442278 41Ap 1.453889 18App 1.658394 19App 1.666013 42Ap 1.676601 43Ap 1.717517 20App 1.961288 44Ap 1.976876 45Ap 2.099260 46Ap 2.145647 47Ap 2.218277 21App 2.237668 48Ap 2.261210 22App 2.357051 49Ap 2.434223 50Ap 2.620684 51Ap 2.984594 23App 3.297786 52Ap 3.308129 24App 3.556144 53Ap 3.562966 54Ap 3.610228 25App 3.671585 55Ap 3.677111 56Ap 4.028947 57Ap 4.480290 26App 4.870929 58Ap 4.882485 27App 5.001102 59Ap 5.008456 60Ap 5.647480 28App 5.835857 61Ap 5.874174 62Ap 7.074955 63Ap 18.277244 64Ap 33.514368 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75241664030077 => Energetics <= Nuclear Repulsion Energy = 22.1571232905269397 One-Electron Energy = -197.4042624773276771 Two-Electron Energy = 62.4947225464999576 Total Energy = -112.7524166403007655 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 : -7.7380152 7.8210209 0.0830057 Dipole Y : 59.2669420 -59.1572275 0.1097145 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1375762 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:45:35 2025 Module time: user time = 14.10 seconds = 0.24 minutes system time = 0.38 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11716.01 seconds = 195.27 minutes system time = 825.57 seconds = 13.76 minutes total time = 1679 seconds = 27.98 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3814847 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:45:37 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54451596696912 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15712329052694 SCF energy = -112.75241664030077 One-electron energy = -56.43594037332853 Two-electron energy = 24.07091640946959 Reference energy = -112.75241664030112 *** tstop() called on nod13 at Thu Nov 6 15:45:41 2025 Module time: user time = 25.73 seconds = 0.43 minutes system time = 2.01 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11746.18 seconds = 195.77 minutes system time = 827.73 seconds = 13.80 minutes total time = 1685 seconds = 28.08 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752416640300765 Reference energy (file100) = -112.752416640301121 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3026945787062788 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302694578706279 0.000e+00 0.000000 0.000000 0.000000 0.145420 1 -0.294327775638323 7.265e-02 0.017470 0.037127 0.037127 0.146772 2 -0.305699053382134 2.874e-02 0.015936 0.033168 0.033168 0.155713 3 -0.309130815948870 1.193e-02 0.019417 0.040464 0.040464 0.163355 4 -0.308883892766944 2.250e-03 0.019778 0.041095 0.041095 0.163567 5 -0.308989682238350 8.669e-04 0.019982 0.041511 0.041511 0.163488 6 -0.308991015267683 1.807e-04 0.020017 0.041584 0.041584 0.163386 7 -0.308991235010969 4.285e-05 0.020023 0.041596 0.041596 0.163366 8 -0.308991584857713 1.451e-05 0.020025 0.041602 0.041602 0.163361 9 -0.308991380734570 4.277e-06 0.020026 0.041603 0.041603 0.163360 10 -0.308991218992644 1.306e-06 0.020026 0.041604 0.041604 0.163360 11 -0.308991255348105 4.923e-07 0.020026 0.041604 0.041604 0.163360 12 -0.308991223112001 1.914e-07 0.020026 0.041604 0.041604 0.163360 13 -0.308991221568636 4.361e-08 0.020026 0.041604 0.041604 0.163360 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307624218 2 5 0.0234972392 2 3 0.0173058780 4 58 0.0165427422 2 6 -0.0161832231 4 59 -0.0125356028 2 1 0.0124347010 2 36 -0.0114210306 4 68 -0.0110934746 3 12 -0.0110065429 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422766804 4 4 60 60 -0.0409016737 3 3 5 5 -0.0253542289 4 4 58 60 0.0240414437 4 4 60 58 0.0240414437 3 3 58 60 0.0220756082 3 3 60 58 0.0220756082 2 2 5 5 -0.0220626554 2 4 5 60 0.0202347003 4 2 60 5 0.0202347003 SCF energy (wfn) = -112.752416640300765 Reference energy (file100) = -112.752416640301121 Opposite-spin MP2 correlation energy = -0.222659518577020 Same-spin MP2 correlation energy = -0.080035060129258 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302694578706279 * MP2 total energy = -113.055111219007401 Opposite-spin CCSD correlation energy = -0.241431143149533 Same-spin CCSD correlation energy = -0.067560078419103 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308991221568636 * CCSD total energy = -113.061407861869753 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.157123290526940 SCF energy (wfn) = -112.752416640300765 Reference energy (file100) = -112.752416640301121 CCSD energy (file100) = -0.308991221568636 Total CCSD energy (file100) = -113.061407861869753 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012830826875132 * CCSD(T) total energy = -113.074238688744884 Psi4 stopped on: Thursday, 06 November 2025 03:45PM Psi4 wall time for execution: 0:00:12.83 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.96931774715971, 0.0, 1.3021738883606564, -3.234589870953242, 0.0, 3.0422188429368274e-16, -4.969708760333842, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:45:46 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.969317747160 0.000000000000 15.994914619570 C 1.302173888361 -3.234589870953 0.000000000000 12.000000000000 O 0.000000000000 -4.969708760334 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96844 B = 0.05726 C = 0.05564 [cm^-1] Rotational constants: A = 59012.47544 B = 1716.71103 C = 1668.18253 [MHz] Nuclear repulsion = 22.125938054979333 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282355 shell quartets total. Whereas there are 222111 unique shell quartets. 27.12 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8040825889E-03. Reciprocal condition number of the overlap matrix is 3.9091132698E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81400565570274 -1.11814e+02 0.00000e+00 @RHF iter 1: -112.72285191486471 -9.08846e-01 4.02867e-03 DIIS/ADIIS @RHF iter 2: -112.73146907325075 -8.61716e-03 3.41240e-03 DIIS/ADIIS @RHF iter 3: -112.75200009835257 -2.05310e-02 2.37363e-04 DIIS/ADIIS @RHF iter 4: -112.75213600709976 -1.35909e-04 2.49000e-05 DIIS @RHF iter 5: -112.75213833593469 -2.32883e-06 5.18034e-06 DIIS @RHF iter 6: -112.75213847502820 -1.39094e-07 1.10397e-06 DIIS @RHF iter 7: -112.75213848019318 -5.16498e-09 1.79979e-07 DIIS @RHF iter 8: -112.75213848032358 -1.30399e-10 3.80740e-08 DIIS @RHF iter 9: -112.75213848032953 -5.95435e-12 7.34919e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679071 2Ap -11.382003 3Ap -1.516144 4Ap -0.806551 5Ap -0.632552 1App -0.632505 6Ap -0.556862 Virtual: 7Ap 0.047842 2App 0.072778 8Ap 0.076497 9Ap 0.078303 10Ap 0.100408 3App 0.107810 11Ap 0.113451 12Ap 0.162419 4App 0.166537 13Ap 0.174091 14Ap 0.203850 5App 0.218613 15Ap 0.220940 16Ap 0.234785 6App 0.253680 17Ap 0.254391 18Ap 0.282485 19Ap 0.338533 20Ap 0.404633 7App 0.419212 21Ap 0.443001 8App 0.468609 22Ap 0.499031 23Ap 0.513858 9App 0.539061 24Ap 0.552007 25Ap 0.567841 26Ap 0.594996 10App 0.605638 27Ap 0.616906 11App 0.617654 28Ap 0.690503 29Ap 0.734704 12App 0.749955 30Ap 0.819034 31Ap 0.926344 32Ap 0.964652 13App 1.003069 33Ap 1.030757 34Ap 1.064801 14App 1.065224 35Ap 1.101561 15App 1.206664 36Ap 1.215630 16App 1.259482 37Ap 1.276027 38Ap 1.312544 39Ap 1.380225 40Ap 1.440430 17App 1.442366 41Ap 1.453924 18App 1.657844 19App 1.665228 42Ap 1.676215 43Ap 1.716845 20App 1.960676 44Ap 1.976158 45Ap 2.098421 46Ap 2.143330 47Ap 2.216293 21App 2.237607 48Ap 2.261077 22App 2.357258 49Ap 2.434319 50Ap 2.619479 51Ap 2.982684 23App 3.296048 52Ap 3.306452 24App 3.556233 53Ap 3.562819 54Ap 3.609157 25App 3.671576 55Ap 3.677118 56Ap 4.026613 57Ap 4.479670 26App 4.870784 58Ap 4.882329 27App 5.000880 59Ap 5.008217 60Ap 5.648156 28App 5.835141 61Ap 5.873500 62Ap 7.069517 63Ap 18.276464 64Ap 33.514211 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75213848032953 => Energetics <= Nuclear Repulsion Energy = 22.1259380549793327 One-Electron Energy = -197.3447793427501722 Two-Electron Energy = 62.4667028074413011 Total Energy = -112.7521384803295348 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 : -7.7282569 7.8130433 0.0847864 Dipole Y : 59.2775396 -59.1652093 0.1123303 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1407367 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:45:47 2025 Module time: user time = 11.56 seconds = 0.19 minutes system time = 0.42 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 11801.06 seconds = 196.68 minutes system time = 831.53 seconds = 13.86 minutes total time = 1691 seconds = 28.18 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3756665 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:45:49 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.52891803156272 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.12593805497933 SCF energy = -112.75213848032953 One-electron energy = -56.40909126287411 Two-electron energy = 24.05993275912716 Reference energy = -112.75213848033034 *** tstop() called on nod13 at Thu Nov 6 15:45:53 2025 Module time: user time = 24.12 seconds = 0.40 minutes system time = 2.12 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11829.63 seconds = 197.16 minutes system time = 833.80 seconds = 13.90 minutes total time = 1697 seconds = 28.28 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.125938054979333 SCF energy (wfn) = -112.752138480329535 Reference energy (file100) = -112.752138480330345 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3029927164054852 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302992716405485 0.000e+00 0.000000 0.000000 0.000000 0.145611 1 -0.294486984245612 7.295e-02 0.017560 0.037332 0.037332 0.146838 2 -0.305911193552262 2.891e-02 0.016001 0.033319 0.033319 0.155781 3 -0.309364384454545 1.199e-02 0.019505 0.040665 0.040665 0.163453 4 -0.309115614966468 2.265e-03 0.019870 0.041304 0.041304 0.163667 5 -0.309222363252575 8.744e-04 0.020076 0.041725 0.041725 0.163587 6 -0.309223639432824 1.821e-04 0.020112 0.041799 0.041799 0.163484 7 -0.309223866646360 4.314e-05 0.020117 0.041811 0.041811 0.163463 8 -0.309224218725637 1.460e-05 0.020120 0.041817 0.041817 0.163458 9 -0.309224011317321 4.314e-06 0.020121 0.041819 0.041819 0.163458 10 -0.309223847896229 1.316e-06 0.020121 0.041819 0.041819 0.163458 11 -0.309223884675779 4.963e-07 0.020121 0.041819 0.041819 0.163458 12 -0.309223852126919 1.935e-07 0.020121 0.041819 0.041819 0.163458 13 -0.309223850523351 4.400e-08 0.020121 0.041819 0.041819 0.163458 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0308776532 2 5 0.0238403780 2 3 0.0174591787 4 58 0.0167447901 2 6 -0.0158954910 4 59 -0.0126658595 2 1 0.0126259771 2 36 -0.0114221912 4 68 -0.0111311752 3 12 -0.0110278903 Largest TIjAb Amplitudes: 3 3 60 60 -0.0421198839 4 4 60 60 -0.0408409281 3 3 5 5 -0.0257535680 4 4 58 60 0.0242067260 4 4 60 58 0.0242067260 2 2 5 5 -0.0225583180 3 3 58 60 0.0221755336 3 3 60 58 0.0221755336 2 4 5 60 0.0204453050 4 2 60 5 0.0204453050 SCF energy (wfn) = -112.752138480329535 Reference energy (file100) = -112.752138480330345 Opposite-spin MP2 correlation energy = -0.222866599366560 Same-spin MP2 correlation energy = -0.080126117038926 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302992716405485 * MP2 total energy = -113.055131196735829 Opposite-spin CCSD correlation energy = -0.241622454014792 Same-spin CCSD correlation energy = -0.067601396508559 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309223850523351 * CCSD total energy = -113.061362330853697 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.125938054979333 SCF energy (wfn) = -112.752138480329535 Reference energy (file100) = -112.752138480330345 CCSD energy (file100) = -0.309223850523351 Total CCSD energy (file100) = -113.061362330853697 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012877514255216 * CCSD(T) total energy = -113.074239845108906 Psi4 stopped on: Thursday, 06 November 2025 03:45PM Psi4 wall time for execution: 0:00:13.55 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.967323070653382, 0.0, 1.3021738883606564, -3.2356322413424694, 0.0, 3.0422188429368274e-16, -4.966932057479251, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:46:00 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.967323070653 0.000000000000 15.994914619570 C 1.302173888361 -3.235632241342 0.000000000000 12.000000000000 O 0.000000000000 -4.966932057479 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96908 B = 0.05730 C = 0.05568 [cm^-1] Rotational constants: A = 59031.67244 B = 1717.80168 C = 1669.22772 [MHz] Nuclear repulsion = 22.157123290526947 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282397 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8016227171E-03. Reciprocal condition number of the overlap matrix is 3.9028778577E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81737747324196 -1.11817e+02 0.00000e+00 @RHF iter 1: -112.72331899083150 -9.05942e-01 4.01827e-03 DIIS/ADIIS @RHF iter 2: -112.73200057112034 -8.68158e-03 3.39291e-03 DIIS/ADIIS @RHF iter 3: -112.75227891357284 -2.02783e-02 2.37014e-04 DIIS/ADIIS @RHF iter 4: -112.75241427037834 -1.35357e-04 2.47020e-05 DIIS @RHF iter 5: -112.75241655785992 -2.28748e-06 5.12799e-06 DIIS @RHF iter 6: -112.75241669328641 -1.35426e-07 1.07421e-06 DIIS @RHF iter 7: -112.75241669822401 -4.93760e-09 1.69703e-07 DIIS @RHF iter 8: -112.75241669834284 -1.18831e-10 3.44312e-08 DIIS @RHF iter 9: -112.75241669834776 -4.91696e-12 6.98642e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679026 2Ap -11.381329 3Ap -1.517260 4Ap -0.806688 5Ap -0.633233 1App -0.633186 6Ap -0.556687 Virtual: 7Ap 0.047867 2App 0.072897 8Ap 0.076576 9Ap 0.078292 10Ap 0.100532 3App 0.107873 11Ap 0.113468 12Ap 0.162627 4App 0.166938 13Ap 0.174187 14Ap 0.203926 5App 0.218639 15Ap 0.220993 16Ap 0.234816 6App 0.253683 17Ap 0.254377 18Ap 0.282467 19Ap 0.338500 20Ap 0.404741 7App 0.419245 21Ap 0.443035 8App 0.468615 22Ap 0.499157 23Ap 0.514109 9App 0.539204 24Ap 0.552189 25Ap 0.567858 26Ap 0.595038 10App 0.605765 27Ap 0.616961 11App 0.617769 28Ap 0.690527 29Ap 0.734657 12App 0.749754 30Ap 0.818978 31Ap 0.928088 32Ap 0.964932 13App 1.003281 33Ap 1.030926 34Ap 1.065199 14App 1.065302 35Ap 1.101783 15App 1.206972 36Ap 1.215971 16App 1.259679 37Ap 1.276191 38Ap 1.312673 39Ap 1.380304 40Ap 1.440230 17App 1.442261 41Ap 1.453914 18App 1.658397 19App 1.666019 42Ap 1.676606 43Ap 1.717555 20App 1.961289 44Ap 1.976893 45Ap 2.099324 46Ap 2.145653 47Ap 2.218289 21App 2.237690 48Ap 2.261256 22App 2.357020 49Ap 2.434268 50Ap 2.620851 51Ap 2.984601 23App 3.298029 52Ap 3.308362 24App 3.556148 53Ap 3.562991 54Ap 3.610407 25App 3.671585 55Ap 3.677113 56Ap 4.028951 57Ap 4.480373 26App 4.870951 58Ap 4.882523 27App 5.001128 59Ap 5.008486 60Ap 5.647388 28App 5.835950 61Ap 5.874257 62Ap 7.075720 63Ap 18.277357 64Ap 33.514387 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75241669834776 => Energetics <= Nuclear Repulsion Energy = 22.1571232905269468 One-Electron Energy = -197.4042630360924875 Two-Electron Energy = 62.4947230472177822 Total Energy = -112.7524166983477585 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 : -7.7300374 7.8130433 0.0830059 Dipole Y : 59.2589643 -59.1492499 0.1097144 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1375763 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:46:02 2025 Module time: user time = 14.20 seconds = 0.24 minutes system time = 0.35 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 11900.69 seconds = 198.34 minutes system time = 838.20 seconds = 13.97 minutes total time = 1706 seconds = 28.43 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3757727 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:46:04 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.54451596590522 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.15712329052695 SCF energy = -112.75241669834776 One-electron energy = -56.43594090780544 Two-electron energy = 24.07091688483547 Reference energy = -112.75241669834824 *** tstop() called on nod13 at Thu Nov 6 15:46:08 2025 Module time: user time = 26.53 seconds = 0.44 minutes system time = 2.18 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 11931.51 seconds = 198.86 minutes system time = 840.53 seconds = 14.01 minutes total time = 1712 seconds = 28.53 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.157123290526947 SCF energy (wfn) = -112.752416698347758 Reference energy (file100) = -112.752416698348242 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3026946427073137 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302694642707314 0.000e+00 0.000000 0.000000 0.000000 0.145420 1 -0.294327837711815 7.265e-02 0.017470 0.037127 0.037127 0.146772 2 -0.305699116412769 2.874e-02 0.015936 0.033168 0.033168 0.155713 3 -0.309130879870284 1.193e-02 0.019417 0.040464 0.040464 0.163355 4 -0.308883956152253 2.250e-03 0.019778 0.041095 0.041095 0.163567 5 -0.308989745642211 8.669e-04 0.019982 0.041511 0.041511 0.163488 6 -0.308991078732846 1.807e-04 0.020017 0.041584 0.041584 0.163387 7 -0.308991298426643 4.285e-05 0.020023 0.041596 0.041596 0.163366 8 -0.308991648289428 1.451e-05 0.020025 0.041602 0.041602 0.163361 9 -0.308991444190341 4.277e-06 0.020026 0.041603 0.041603 0.163360 10 -0.308991282432640 1.306e-06 0.020026 0.041604 0.041604 0.163360 11 -0.308991318790126 4.923e-07 0.020026 0.041604 0.041604 0.163360 12 -0.308991286548668 1.914e-07 0.020026 0.041604 0.041604 0.163360 13 -0.308991285004399 4.361e-08 0.020026 0.041604 0.041604 0.163360 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307623534 2 5 0.0234971130 2 3 0.0173077593 4 58 0.0165428467 2 6 -0.0161800908 4 59 -0.0125353867 2 1 0.0124330025 2 36 -0.0114219640 4 68 -0.0110934136 3 12 -0.0110066636 Largest TIjAb Amplitudes: 3 3 60 60 -0.0422764902 4 4 60 60 -0.0409013340 3 3 5 5 -0.0253534166 4 4 58 60 0.0240414795 4 4 60 58 0.0240414795 3 3 58 60 0.0220756906 3 3 60 58 0.0220756906 2 2 5 5 -0.0220618543 2 4 5 60 0.0202342781 4 2 60 5 0.0202342781 SCF energy (wfn) = -112.752416698347758 Reference energy (file100) = -112.752416698348242 Opposite-spin MP2 correlation energy = -0.222659574852882 Same-spin MP2 correlation energy = -0.080035067854432 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302694642707314 * MP2 total energy = -113.055111341055550 Opposite-spin CCSD correlation energy = -0.241431198941742 Same-spin CCSD correlation energy = -0.067560086062657 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308991285004399 * CCSD total energy = -113.061407983352638 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.157123290526947 SCF energy (wfn) = -112.752416698347758 Reference energy (file100) = -112.752416698348242 CCSD energy (file100) = -0.308991285004399 Total CCSD energy (file100) = -113.061407983352638 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012830839038726 * CCSD(T) total energy = -113.074238822391365 Psi4 stopped on: Thursday, 06 November 2025 03:46PM Psi4 wall time for execution: 0:00:14.30 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3032649034841324, -3.23402004102438, 0.0, -0.0008185214984322554, -4.969138930404979, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:46:14 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.303264903484 -3.234020041024 0.000000000000 12.000000000000 O -0.000818521498 -4.969138930405 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.96606 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 58940.89469 B = 1717.19513 C = 1668.58234 [MHz] Nuclear repulsion = 22.114248617371810 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282375 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8044510136E-03. Reciprocal condition number of the overlap matrix is 3.9096837916E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81274056852108 -1.11813e+02 0.00000e+00 @RHF iter 1: -112.72267300377601 -9.09932e-01 4.03260e-03 DIIS/ADIIS @RHF iter 2: -112.73126559731766 -8.59259e-03 3.41976e-03 DIIS/ADIIS @RHF iter 3: -112.75189245631471 -2.06269e-02 2.37495e-04 DIIS/ADIIS @RHF iter 4: -112.75202857419886 -1.36118e-04 2.49758e-05 DIIS @RHF iter 5: -112.75203091894102 -2.34474e-06 5.20016e-06 DIIS @RHF iter 6: -112.75203105944037 -1.40499e-07 1.11545e-06 DIIS @RHF iter 7: -112.75203106469465 -5.25428e-09 1.84014e-07 DIIS @RHF iter 8: -112.75203106482981 -1.35159e-10 3.94522e-08 DIIS @RHF iter 9: -112.75203106483603 -6.22435e-12 7.46064e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679087 2Ap -11.382257 3Ap -1.515725 4Ap -0.806500 5Ap -0.632296 1App -0.632249 6Ap -0.556927 Virtual: 7Ap 0.047828 2App 0.072733 8Ap 0.076475 9Ap 0.078310 10Ap 0.100343 3App 0.107769 11Ap 0.113442 12Ap 0.162352 4App 0.166390 13Ap 0.174008 14Ap 0.203837 5App 0.218602 15Ap 0.220948 16Ap 0.234743 6App 0.253667 17Ap 0.254359 18Ap 0.282500 19Ap 0.338535 20Ap 0.404617 7App 0.419168 21Ap 0.442994 8App 0.468590 22Ap 0.499018 23Ap 0.513888 9App 0.539097 24Ap 0.551942 25Ap 0.567760 26Ap 0.594978 10App 0.605622 27Ap 0.616933 11App 0.617519 28Ap 0.690419 29Ap 0.734666 12App 0.750034 30Ap 0.819068 31Ap 0.925674 32Ap 0.964754 13App 1.003156 33Ap 1.030771 34Ap 1.064701 14App 1.065179 35Ap 1.101491 15App 1.206539 36Ap 1.215510 16App 1.259548 37Ap 1.276080 38Ap 1.312567 39Ap 1.380234 40Ap 1.440518 17App 1.442286 41Ap 1.453856 18App 1.657646 19App 1.664916 42Ap 1.676153 43Ap 1.716460 20App 1.960448 44Ap 1.975948 45Ap 2.098565 46Ap 2.142438 47Ap 2.215532 21App 2.237622 48Ap 2.261050 22App 2.357109 49Ap 2.434197 50Ap 2.620099 51Ap 2.981979 23App 3.297008 52Ap 3.307379 24App 3.556264 53Ap 3.562925 54Ap 3.609775 25App 3.671569 55Ap 3.677108 56Ap 4.025728 57Ap 4.479992 26App 4.870842 58Ap 4.882403 27App 5.000977 59Ap 5.008325 60Ap 5.647744 28App 5.835516 61Ap 5.873846 62Ap 7.072586 63Ap 18.276878 64Ap 33.514273 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75203106483603 => Energetics <= Nuclear Repulsion Energy = 22.1142486173718105 One-Electron Energy = -197.3224761759730939 Two-Electron Energy = 62.4561964937652618 Total Energy = -112.7520310648360322 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 : -7.7274615 7.8130412 0.0855798 Dipole Y : 59.2704515 -59.1572317 0.1132198 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1419247 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:46:15 2025 Module time: user time = 12.06 seconds = 0.20 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 11997.32 seconds = 199.96 minutes system time = 845.25 seconds = 14.09 minutes total time = 1719 seconds = 28.65 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813130 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:46:17 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.52307133037839 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.11424861737181 SCF energy = -112.75203106483603 One-electron energy = -56.39902103402244 Two-electron energy = 24.05581268219275 Reference energy = -112.75203106483626 *** tstop() called on nod13 at Thu Nov 6 15:46:21 2025 Module time: user time = 23.60 seconds = 0.39 minutes system time = 1.92 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 12025.14 seconds = 200.42 minutes system time = 847.31 seconds = 14.12 minutes total time = 1725 seconds = 28.75 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.114248617371810 SCF energy (wfn) = -112.752031064836032 Reference energy (file100) = -112.752031064836260 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3031046846858067 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.303104684685807 0.000e+00 0.000000 0.000000 0.000000 0.145683 1 -0.294546588505392 7.307e-02 0.017594 0.037409 0.037409 0.146863 2 -0.305990773576126 2.898e-02 0.016026 0.033375 0.033375 0.155807 3 -0.309452024692462 1.202e-02 0.019538 0.040740 0.040740 0.163490 4 -0.309202562220962 2.271e-03 0.019904 0.041382 0.041382 0.163705 5 -0.309309672453849 8.773e-04 0.020112 0.041806 0.041806 0.163624 6 -0.309310926744390 1.827e-04 0.020147 0.041880 0.041880 0.163521 7 -0.309311156823793 4.325e-05 0.020153 0.041892 0.041892 0.163500 8 -0.309311509712332 1.464e-05 0.020156 0.041898 0.041898 0.163495 9 -0.309311301014137 4.328e-06 0.020156 0.041900 0.041900 0.163494 10 -0.309311136982624 1.319e-06 0.020157 0.041900 0.041900 0.163494 11 -0.309311173918053 4.977e-07 0.020157 0.041900 0.041900 0.163494 12 -0.309311141259169 1.942e-07 0.020157 0.041900 0.041900 0.163494 13 -0.309311139634467 4.414e-08 0.020157 0.041900 0.041900 0.163494 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0309195017 2 5 0.0239683530 2 3 0.0175182910 4 58 0.0168199888 2 6 -0.0157807835 4 59 -0.0127179995 2 1 0.0126944396 2 36 -0.0114221683 4 68 -0.0111453354 3 12 -0.0110354618 Largest TIjAb Amplitudes: 3 3 60 60 -0.0420567529 4 4 60 60 -0.0408141557 3 3 5 5 -0.0258990317 4 4 58 60 0.0242664702 4 4 60 58 0.0242664702 2 2 5 5 -0.0227477752 3 3 58 60 0.0222099820 3 3 60 58 0.0222099820 2 4 5 60 0.0205240010 4 2 60 5 0.0205240010 SCF energy (wfn) = -112.752031064836032 Reference energy (file100) = -112.752031064836260 Opposite-spin MP2 correlation energy = -0.222944345379637 Same-spin MP2 correlation energy = -0.080160339306169 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.303104684685807 * MP2 total energy = -113.055135749522066 Opposite-spin CCSD correlation energy = -0.241694233784239 Same-spin CCSD correlation energy = -0.067616905850227 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309311139634467 * CCSD total energy = -113.061342204470719 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.114248617371810 SCF energy (wfn) = -112.752031064836032 Reference energy (file100) = -112.752031064836260 CCSD energy (file100) = -0.309311139634467 Total CCSD energy (file100) = -113.061342204470719 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012895070586238 * CCSD(T) total energy = -113.074237275056959 Psi4 stopped on: Thursday, 06 November 2025 03:46PM Psi4 wall time for execution: 0:00:11.84 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3010828732371804, -3.236202071271332, 0.0, 0.0008185214984328639, -4.967501887408114, 0.0], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:46:26 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.301082873237 -3.236202071271 0.000000000000 12.000000000000 O 0.000818521498 -4.967501887408 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 1.97148 B = 0.05728 C = 0.05567 [cm^-1] Rotational constants: A = 59103.35949 B = 1717.31734 C = 1668.82760 [MHz] Nuclear repulsion = 22.168863643324638 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282385 shell quartets total. Whereas there are 222111 unique shell quartets. 27.14 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8012504079E-03. Reciprocal condition number of the overlap matrix is 3.9022985242E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 64 64 A" 28 28 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81864565324381 -1.11819e+02 0.00000e+00 @RHF iter 1: -112.72349127016587 -9.04846e-01 4.01438e-03 DIIS/ADIIS @RHF iter 2: -112.73219667532591 -8.70541e-03 3.38562e-03 DIIS/ADIIS @RHF iter 3: -112.75238098665184 -2.01843e-02 2.36885e-04 DIIS/ADIIS @RHF iter 4: -112.75251613886059 -1.35152e-04 2.46293e-05 DIIS @RHF iter 5: -112.75251841121541 -2.27235e-06 5.10852e-06 DIIS @RHF iter 6: -112.75251854529461 -1.34079e-07 1.06333e-06 DIIS @RHF iter 7: -112.75251855015009 -4.85548e-09 1.66024e-07 DIIS @RHF iter 8: -112.75251855026507 -1.14980e-10 3.30765e-08 DIIS @RHF iter 9: -112.75251855026970 -4.63274e-12 6.82329e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.679009 2Ap -11.381075 3Ap -1.517680 4Ap -0.806739 5Ap -0.633489 1App -0.633442 6Ap -0.556621 Virtual: 7Ap 0.047881 2App 0.072941 8Ap 0.076597 9Ap 0.078285 10Ap 0.100597 3App 0.107913 11Ap 0.113478 12Ap 0.162692 4App 0.167086 13Ap 0.174274 14Ap 0.203939 5App 0.218650 15Ap 0.220985 16Ap 0.234859 6App 0.253696 17Ap 0.254410 18Ap 0.282452 19Ap 0.338498 20Ap 0.404758 7App 0.419289 21Ap 0.443042 8App 0.468634 22Ap 0.499169 23Ap 0.514079 9App 0.539168 24Ap 0.552252 25Ap 0.567939 26Ap 0.595057 10App 0.605780 27Ap 0.616933 11App 0.617905 28Ap 0.690611 29Ap 0.734694 12App 0.749674 30Ap 0.818945 31Ap 0.928751 32Ap 0.964831 13App 1.003194 33Ap 1.030912 34Ap 1.065305 14App 1.065346 35Ap 1.101855 15App 1.207097 36Ap 1.216093 16App 1.259613 37Ap 1.276138 38Ap 1.312649 39Ap 1.380295 40Ap 1.440143 17App 1.442342 41Ap 1.453983 18App 1.658573 19App 1.666354 42Ap 1.676666 43Ap 1.717942 20App 1.961519 44Ap 1.977104 45Ap 2.099164 46Ap 2.146544 47Ap 2.219073 21App 2.237676 48Ap 2.261291 22App 2.357169 49Ap 2.434390 50Ap 2.620228 51Ap 2.985319 23App 3.297068 52Ap 3.307434 24App 3.556117 53Ap 3.562888 54Ap 3.609786 25App 3.671593 55Ap 3.677124 56Ap 4.029839 57Ap 4.480051 26App 4.870893 58Ap 4.882449 27App 5.001031 59Ap 5.008378 60Ap 5.647802 28App 5.835574 61Ap 5.873911 62Ap 7.072648 63Ap 18.276941 64Ap 33.514326 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] NA [ 6, 1 ] NB [ 6, 1 ] @RHF Final Energy: -112.75251855026970 => Energetics <= Nuclear Repulsion Energy = 22.1688636433246380 One-Electron Energy = -197.4266534472071157 Two-Electron Energy = 62.5052712536127757 Total Energy = -112.7525185502696985 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 : -7.7308302 7.8130454 0.0822152 Dipole Y : 59.2660518 -59.1572275 0.1088243 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.1363894 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:46:27 2025 Module time: user time = 12.25 seconds = 0.20 minutes system time = 0.30 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 12080.15 seconds = 201.34 minutes system time = 850.88 seconds = 14.18 minutes total time = 1731 seconds = 28.85 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 64 28 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 3813299 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:46:29 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 2 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 64 2 4 0 58 0 App 28 0 1 0 27 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 = -102.55038816023622 Size of irrep 0 of integrals: 16.753 (MW) / 134.021 (MB) Size of irrep 1 of integrals: 9.809 (MW) / 78.475 (MB) Total: 26.562 (MW) / 212.497 (MB) Size of irrep 0 of integrals: 1.060 (MW) / 8.481 (MB) Size of irrep 1 of integrals: 0.520 (MW) / 4.159 (MB) Total: 1.580 (MW) / 12.640 (MB) Size of irrep 0 of tijab amplitudes: 0.070 (MW) / 0.557 (MB) Size of irrep 1 of tijab amplitudes: 0.025 (MW) / 0.200 (MB) Total: 0.095 (MW) / 0.757 (MB) Nuclear Rep. energy = 22.16886364332464 SCF energy = -112.75251855026970 One-electron energy = -56.44604574005135 Two-electron energy = 24.07505170669324 Reference energy = -112.75251855026970 *** tstop() called on nod13 at Thu Nov 6 15:46:33 2025 Module time: user time = 22.75 seconds = 0.38 minutes system time = 1.92 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 12107.19 seconds = 201.79 minutes system time = 852.92 seconds = 14.22 minutes total time = 1737 seconds = 28.95 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.168863643324638 SCF energy (wfn) = -112.752518550269698 Reference energy (file100) = -112.752518550269698 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3025827509068446 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302582750906845 0.000e+00 0.000000 0.000000 0.000000 0.145348 1 -0.294267972266976 7.253e-02 0.017436 0.037050 0.037050 0.146747 2 -0.305619457733522 2.867e-02 0.015911 0.033112 0.033112 0.155688 3 -0.309043182318289 1.191e-02 0.019384 0.040389 0.040389 0.163318 4 -0.308796949967274 2.244e-03 0.019744 0.041016 0.041016 0.163529 5 -0.308902381573985 8.640e-04 0.019947 0.041430 0.041430 0.163451 6 -0.308903735467588 1.802e-04 0.019982 0.041503 0.041503 0.163350 7 -0.308903952304755 4.274e-05 0.019987 0.041515 0.041515 0.163329 8 -0.308904301350001 1.447e-05 0.019990 0.041521 0.041521 0.163325 9 -0.308904098508664 4.263e-06 0.019991 0.041523 0.041523 0.163324 10 -0.308903937348218 1.302e-06 0.019991 0.041523 0.041523 0.163324 11 -0.308903973549494 4.909e-07 0.019991 0.041523 0.041523 0.163324 12 -0.308903941418432 1.907e-07 0.019991 0.041523 0.041523 0.163324 13 -0.308903939894548 4.347e-08 0.019991 0.041523 0.041523 0.163324 Iterations converged. Largest TIA Amplitudes: 4 60 -0.0307197970 2 5 0.0233658323 2 3 0.0172484954 4 58 0.0164688630 2 6 -0.0162918316 4 59 -0.0124835721 2 1 0.0123659103 2 36 -0.0114212268 4 68 -0.0110792715 3 12 -0.0109991517 Largest TIjAb Amplitudes: 3 3 60 60 -0.0423375933 4 4 60 60 -0.0409256539 3 3 5 5 -0.0252004489 4 4 58 60 0.0239814200 4 4 60 58 0.0239814200 3 3 58 60 0.0220408280 3 3 60 58 0.0220408280 2 2 5 5 -0.0218667062 4 4 60 62 -0.0202091076 4 4 62 60 -0.0202091076 SCF energy (wfn) = -112.752518550269698 Reference energy (file100) = -112.752518550269698 Opposite-spin MP2 correlation energy = -0.222581859014826 Same-spin MP2 correlation energy = -0.080000891892019 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302582750906845 * MP2 total energy = -113.055101301176549 Opposite-spin CCSD correlation energy = -0.241359370452745 Same-spin CCSD correlation energy = -0.067544569441803 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.308903939894548 * CCSD total energy = -113.061422490164247 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.168863643324638 SCF energy (wfn) = -112.752518550269698 Reference energy (file100) = -112.752518550269698 CCSD energy (file100) = -0.308903939894548 Total CCSD energy (file100) = -113.061422490164247 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 780448 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012813362460022 * CCSD(T) total energy = -113.074235852624270 Psi4 stopped on: Thursday, 06 November 2025 03:46PM Psi4 wall time for execution: 0:00:12.36 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, 0.0003490036088815899, 1.3021738883606564, -3.235111056147856, 0.00034900360888159, 3.0422188429368274e-16, -4.968320408906546, 0.0003490036088815899], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:46:38 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 -0.001279384097 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000349003609 15.994914619570 C 1.302173888361 -3.235111056148 0.000349003609 12.000000000000 O 0.000000000000 -4.968320408907 0.000349003609 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02968 B = 1717.25625 C = 1668.70501 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028520093E-03. Reciprocal condition number of the overlap matrix is 3.9059938856E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577781 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712349815 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173668098498 -8.64956e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214281966691 -2.04061e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227652659680 -1.33707e-04 1.88107e-05 DIIS @RHF iter 5: -112.75227883245071 -2.30585e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227896956198 -1.37111e-07 8.25709e-07 DIIS @RHF iter 7: -112.75227897459831 -5.03633e-09 1.32389e-07 DIIS @RHF iter 8: -112.75227897472239 -1.24075e-10 2.74402e-08 DIIS @RHF iter 9: -112.75227897472760 -5.21538e-12 5.44559e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556774 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064998 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665619 61A 1.676411 62A 1.717200 63A 1.960983 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217286 68A 2.237649 69A 2.261166 70A 2.357139 71A 2.434294 72A 2.620163 73A 2.983640 74A 3.297037 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072614 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227897472760 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745085419905649 Two-Electron Energy = 62.4807067761129815 Total Energy = -112.7522789747276022 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 : -7.7291470 7.8130433 0.0838964 Dipole Y : 59.2682509 -59.1572296 0.1110213 Dipole Z : -0.0048859 0.0048861 0.0000002 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:46:40 2025 Module time: user time = 12.53 seconds = 0.21 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 12167.33 seconds = 202.79 minutes system time = 856.98 seconds = 14.28 minutes total time = 1744 seconds = 29.07 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6068096 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:46:42 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671305010307 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897472760 One-electron energy = -56.42251153294995 Two-electron energy = 24.06542281717542 Reference energy = -112.75227897472763 *** tstop() called on nod13 at Thu Nov 6 15:46:49 2025 Module time: user time = 34.31 seconds = 0.57 minutes system time = 4.87 seconds = 0.08 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 12205.87 seconds = 203.43 minutes system time = 862.01 seconds = 14.37 minutes total time = 1753 seconds = 29.22 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974727602 Reference energy (file100) = -112.752278974727631 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436186063562 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843618606356 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407451470215 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805143807849 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247612773846 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999766828188 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106034597395 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107339503387 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107562954353 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107913926803 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107708181224 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107545595350 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107582163870 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107549768688 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107548194968 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308201691 2 7 0.0236699710 2 4 0.0173834736 3 1 0.0166434993 2 9 -0.0160378160 3 5 -0.0126005044 2 2 0.0125291813 2 54 -0.0114222004 3 33 -0.0111122844 4 17 -0.0110172592 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987408 3 3 8 8 -0.0408717867 4 4 7 7 -0.0255561852 3 3 1 8 0.0241241801 3 3 8 1 0.0241241801 2 2 7 7 -0.0223123838 4 4 1 8 0.0221257169 4 4 8 1 0.0221257169 2 3 7 8 0.0203413915 3 2 8 7 0.0203413915 SCF energy (wfn) = -112.752278974727602 Reference energy (file100) = -112.752278974727631 Opposite-spin MP2 correlation energy = -0.222763050328486 Same-spin MP2 correlation energy = -0.080080568277870 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843618606356 * MP2 total energy = -113.055122593333991 Opposite-spin CCSD correlation energy = -0.241526811040574 Same-spin CCSD correlation energy = -0.067580737154394 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107548194968 * CCSD total energy = -113.061386522922604 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974727602 Reference energy (file100) = -112.752278974727631 CCSD energy (file100) = -0.309107548194968 Total CCSD energy (file100) = -113.061386522922604 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854150704326 * CCSD(T) total energy = -113.074240673626932 Psi4 stopped on: Thursday, 06 November 2025 03:46PM Psi4 wall time for execution: 0:00:18.71 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, -0.0009973382531638724, 1.3021738883606564, -3.235111056147856, 0.0005698299288627106, 3.0422188429368274e-16, -4.968320408906546, 0.0005698299288627105], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:46:57 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 -0.000997338253 15.994914619570 C 1.302173888361 -3.235111056148 0.000569829929 12.000000000000 O 0.000000000000 -4.968320408907 0.000569829929 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.06141 B = 1717.25623 C = 1668.70500 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028516703E-03. Reciprocal condition number of the overlap matrix is 3.9059931175E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577750 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712351263 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173668099986 -8.64956e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214281968140 -2.04061e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227652661115 -1.33707e-04 1.88107e-05 DIIS @RHF iter 5: -112.75227883246531 -2.30585e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227896957652 -1.37111e-07 8.25709e-07 DIIS @RHF iter 7: -112.75227897461289 -5.03637e-09 1.32389e-07 DIIS @RHF iter 8: -112.75227897473684 -1.23947e-10 2.74402e-08 DIIS @RHF iter 9: -112.75227897474213 -5.28644e-12 5.44559e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556774 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064998 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665619 61A 1.676411 62A 1.717200 63A 1.960983 64A 1.976525 65A 2.098877 66A 2.144492 67A 2.217286 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434294 72A 2.620164 73A 2.983640 74A 3.297038 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072616 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227897474213 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745085421350609 Two-Electron Energy = 62.4807067762429540 Total Energy = -112.7522789747421257 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 : -7.7291470 7.8130433 0.0838964 Dipole Y : 59.2682509 -59.1572296 0.1110213 Dipole Z : -0.0079776 0.0079776 -0.0000000 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:46:59 2025 Module time: user time = 13.13 seconds = 0.22 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 12294.73 seconds = 204.91 minutes system time = 867.94 seconds = 14.47 minutes total time = 1763 seconds = 29.38 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6660233 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:47:00 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671305010310 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897474213 One-electron energy = -56.42251153308801 Two-electron energy = 24.06542281729861 Reference energy = -112.75227897474252 *** tstop() called on nod13 at Thu Nov 6 15:47:08 2025 Module time: user time = 38.29 seconds = 0.64 minutes system time = 5.04 seconds = 0.08 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 12337.32 seconds = 205.62 minutes system time = 873.22 seconds = 14.55 minutes total time = 1772 seconds = 29.53 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974742126 Reference energy (file100) = -112.752278974742524 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436186242091 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843618624209 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407451487687 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805143825565 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247612791849 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999766846041 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106034615250 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107339521257 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107562972213 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107913944666 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107708199087 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107545613213 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107582181732 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107549786552 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107548212831 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308201691 2 7 0.0236699695 2 4 0.0173834744 3 1 0.0166435017 2 9 -0.0160378188 3 5 -0.0126005052 2 2 0.0125291818 2 54 -0.0114222002 3 33 -0.0111122843 4 17 -0.0110172591 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987408 3 3 8 8 -0.0408717867 4 4 7 7 -0.0255561825 3 3 1 8 0.0241241836 3 3 8 1 0.0241241836 2 2 7 7 -0.0223123806 4 4 1 8 0.0221257203 4 4 8 1 0.0221257203 2 3 7 8 0.0203413901 3 2 8 7 0.0203413901 SCF energy (wfn) = -112.752278974742126 Reference energy (file100) = -112.752278974742524 Opposite-spin MP2 correlation energy = -0.222763050344265 Same-spin MP2 correlation energy = -0.080080568279944 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843618624209 * MP2 total energy = -113.055122593366733 Opposite-spin CCSD correlation energy = -0.241526811056249 Same-spin CCSD correlation energy = -0.067580737156582 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107548212831 * CCSD total energy = -113.061386522955360 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974742126 Reference energy (file100) = -112.752278974742524 CCSD energy (file100) = -0.309107548212831 Total CCSD energy (file100) = -113.061386522955360 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854150707705 * CCSD(T) total energy = -113.074240673663056 Psi4 stopped on: Thursday, 06 November 2025 03:47PM Psi4 wall time for execution: 0:00:22.69 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0, 1.3021738883606564, -3.235111056147856, -0.001091015123475941, 3.0422188429368274e-16, -4.968320408906546, 0.0008185214984325597], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:47:20 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000000000000 15.994914619570 C 1.302173888361 -3.235111056148 -0.001091015123 12.000000000000 O 0.000000000000 -4.968320408907 0.000818521498 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02262 B = 1717.25625 C = 1668.70502 [MHz] Nuclear repulsion = 22.141514201692786 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028521392E-03. Reciprocal condition number of the overlap matrix is 3.9059941786E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569036706517 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308699476508 -9.07397e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173653451418 -8.64954e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214274279392 -2.04062e-02 1.78236e-04 DIIS/ADIIS @RHF iter 4: -112.75227644987876 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227875574397 -2.30587e-06 3.91176e-06 DIIS @RHF iter 6: -112.75227889285600 -1.37112e-07 8.25715e-07 DIIS @RHF iter 7: -112.75227889789241 -5.03641e-09 1.32392e-07 DIIS @RHF iter 8: -112.75227889801656 -1.24146e-10 2.74410e-08 DIIS @RHF iter 9: -112.75227889802184 -5.28644e-12 5.44567e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064997 48A 1.065264 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960982 64A 1.976525 65A 2.098877 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983639 74A 3.297038 75A 3.307407 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008352 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072617 91A 18.276910 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227889802184 => Energetics <= Nuclear Repulsion Energy = 22.1415142016927859 One-Electron Energy = -197.3744921573570252 Two-Electron Energy = 62.4806990576423900 Total Energy = -112.7522788980218422 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 : -7.7291465 7.8130433 0.0838969 Dipole Y : 59.2682516 -59.1572296 0.1110220 Dipole Z : -0.0001248 0.0000021 -0.0001227 Magnitude : 0.1391567 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:47:21 2025 Module time: user time = 12.47 seconds = 0.21 minutes system time = 0.29 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 12452.04 seconds = 207.53 minutes system time = 881.24 seconds = 14.69 minutes total time = 1785 seconds = 29.75 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6661423 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:47:23 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53670875390912 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14151420169279 SCF energy = -112.75227889802184 One-electron energy = -56.42250413689506 Two-electron energy = 24.06541979108934 Reference energy = -112.75227889802206 *** tstop() called on nod13 at Thu Nov 6 15:47:30 2025 Module time: user time = 32.78 seconds = 0.55 minutes system time = 4.61 seconds = 0.08 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 12489.16 seconds = 208.15 minutes system time = 886.07 seconds = 14.77 minutes total time = 1794 seconds = 29.90 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898021842 Reference energy (file100) = -112.752278898022055 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028437006781007 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843700678101 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407495273677 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805202190430 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247677058427 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999830605055 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106098638185 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107403528529 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107626981587 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107977954637 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107772208123 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107609621805 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107646190439 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107613795178 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107612221443 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308202003 2 7 0.0236700648 2 4 0.0173835161 3 1 0.0166435525 2 9 -0.0160377386 3 5 -0.0126005419 2 2 0.0125292322 2 54 -0.0114221998 3 33 -0.0111122946 4 17 -0.0110172648 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421986962 3 3 8 8 -0.0408717688 4 4 7 7 -0.0255562931 3 3 1 8 0.0241242220 3 3 8 1 0.0241242220 2 2 7 7 -0.0223125215 4 4 1 8 0.0221257404 4 4 8 1 0.0221257404 2 3 7 8 0.0203414497 3 2 8 7 0.0203414497 SCF energy (wfn) = -112.752278898021842 Reference energy (file100) = -112.752278898022055 Opposite-spin MP2 correlation energy = -0.222763107325279 Same-spin MP2 correlation energy = -0.080080593352822 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843700678101 * MP2 total energy = -113.055122598700152 Opposite-spin CCSD correlation energy = -0.241526863692354 Same-spin CCSD correlation energy = -0.067580748529089 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107612221443 * CCSD total energy = -113.061386510243494 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898021842 Reference energy (file100) = -112.752278898022055 CCSD energy (file100) = -0.309107612221443 Total CCSD energy (file100) = -113.061386510243494 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854163549953 * CCSD(T) total energy = -113.074240673793454 Psi4 stopped on: Thursday, 06 November 2025 03:47PM Psi4 wall time for execution: 0:00:18.55 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, 0.0006483346442822824, 1.3021738883606564, -3.235111056147856, -0.0009188335377443007, 3.0422188429368274e-16, -4.968320408906546, -0.0009188335377443005], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:47:38 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.001279384097 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000648334644 15.994914619570 C 1.302173888361 -3.235111056148 -0.000918833538 12.000000000000 O 0.000000000000 -4.968320408907 -0.000918833538 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.05630 B = 1717.25619 C = 1668.70496 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028516697E-03. Reciprocal condition number of the overlap matrix is 3.9059931435E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577755 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712349295 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173668097996 -8.64956e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214281966193 -2.04061e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227652659177 -1.33707e-04 1.88107e-05 DIIS @RHF iter 5: -112.75227883244577 -2.30585e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227896955688 -1.37111e-07 8.25709e-07 DIIS @RHF iter 7: -112.75227897459330 -5.03641e-09 1.32389e-07 DIIS @RHF iter 8: -112.75227897471741 -1.24118e-10 2.74402e-08 DIIS @RHF iter 9: -112.75227897472263 -5.21538e-12 5.44559e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556774 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513984 32A 0.539132 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064999 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665619 61A 1.676411 62A 1.717200 63A 1.960983 64A 1.976525 65A 2.098877 66A 2.144492 67A 2.217286 68A 2.237649 69A 2.261166 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983640 74A 3.297038 75A 3.307407 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008352 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072616 91A 18.276910 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227897472263 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745085419590737 Two-Electron Energy = 62.4807067760864641 Total Energy = -112.7522789747226284 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 : -7.7291470 7.8130433 0.0838964 Dipole Y : 59.2682509 -59.1572296 0.1110213 Dipole Z : 0.0128635 -0.0128637 -0.0000002 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:47:40 2025 Module time: user time = 12.33 seconds = 0.21 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 12573.43 seconds = 209.56 minutes system time = 891.59 seconds = 14.86 minutes total time = 1804 seconds = 30.07 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6695792 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:47:42 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671305010361 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897472263 One-electron energy = -56.42251153291305 Two-electron energy = 24.06542281714383 Reference energy = -112.75227897472286 *** tstop() called on nod13 at Thu Nov 6 15:47:49 2025 Module time: user time = 34.17 seconds = 0.57 minutes system time = 5.28 seconds = 0.09 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 12611.91 seconds = 210.20 minutes system time = 897.08 seconds = 14.95 minutes total time = 1813 seconds = 30.22 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974722628 Reference energy (file100) = -112.752278974722856 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436186008840 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843618600884 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407451465045 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805143802577 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247612768494 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999766822873 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106034592080 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107339498061 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107562949035 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107913921484 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107708175897 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107545590027 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107582158546 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107549763367 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107548189647 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308201690 2 7 0.0236699710 2 4 0.0173834740 3 1 0.0166435024 2 9 -0.0160378169 3 5 -0.0126005057 2 2 0.0125291820 2 54 -0.0114222002 3 33 -0.0111122844 4 17 -0.0110172591 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987407 3 3 8 8 -0.0408717866 4 4 7 7 -0.0255561851 3 3 1 8 0.0241241846 3 3 8 1 0.0241241846 2 2 7 7 -0.0223123837 4 4 1 8 0.0221257214 4 4 8 1 0.0221257214 2 3 7 8 0.0203413915 3 2 8 7 0.0203413915 SCF energy (wfn) = -112.752278974722628 Reference energy (file100) = -112.752278974722856 Opposite-spin MP2 correlation energy = -0.222763050323604 Same-spin MP2 correlation energy = -0.080080568277280 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843618600884 * MP2 total energy = -113.055122593323745 Opposite-spin CCSD correlation energy = -0.241526811035786 Same-spin CCSD correlation energy = -0.067580737153860 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107548189647 * CCSD total energy = -113.061386522912500 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974722628 Reference energy (file100) = -112.752278974722856 CCSD energy (file100) = -0.309107548189647 Total CCSD energy (file100) = -113.061386522912500 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854150703366 * CCSD(T) total energy = -113.074240673615861 Psi4 stopped on: Thursday, 06 November 2025 03:47PM Psi4 wall time for execution: 0:00:19.28 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, -0.0006483346442822824, 1.3021738883606564, -3.235111056147856, 0.0009188335377443007, 3.0422188429368274e-16, -4.968320408906546, 0.0009188335377443005], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:47:57 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 -0.001279384097 12.000000000000 Gh(O) -0.000000000000 4.968320408907 -0.000648334644 15.994914619570 C 1.302173888361 -3.235111056148 0.000918833538 12.000000000000 O 0.000000000000 -4.968320408907 0.000918833538 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.05630 B = 1717.25619 C = 1668.70496 [MHz] Nuclear repulsion = 22.141522791149981 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028516697E-03. Reciprocal condition number of the overlap matrix is 3.9059931435E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569129577761 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308712349312 -9.07396e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173668098008 -8.64956e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214281966210 -2.04061e-02 1.78235e-04 DIIS/ADIIS @RHF iter 4: -112.75227652659180 -1.33707e-04 1.88107e-05 DIIS @RHF iter 5: -112.75227883244571 -2.30585e-06 3.91175e-06 DIIS @RHF iter 6: -112.75227896955681 -1.37111e-07 8.25709e-07 DIIS @RHF iter 7: -112.75227897459335 -5.03654e-09 1.32389e-07 DIIS @RHF iter 8: -112.75227897471751 -1.24160e-10 2.74402e-08 DIIS @RHF iter 9: -112.75227897472271 -5.20117e-12 5.44559e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556774 Virtual: 8A 0.047855 9A 0.072837 10A 0.076537 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513984 32A 0.539132 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064999 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665619 61A 1.676411 62A 1.717200 63A 1.960983 64A 1.976525 65A 2.098877 66A 2.144492 67A 2.217286 68A 2.237649 69A 2.261166 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983640 74A 3.297038 75A 3.307407 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008352 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072616 91A 18.276910 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227897472271 => Energetics <= Nuclear Repulsion Energy = 22.1415227911499812 One-Electron Energy = -197.3745085419590737 Two-Electron Energy = 62.4807067760863859 Total Energy = -112.7522789747227137 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 : -7.7291470 7.8130433 0.0838964 Dipole Y : 59.2682509 -59.1572296 0.1110213 Dipole Z : -0.0128635 0.0128637 0.0000002 Magnitude : 0.1391558 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:47:59 2025 Module time: user time = 13.13 seconds = 0.22 minutes system time = 0.31 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 12701.46 seconds = 211.69 minutes system time = 902.73 seconds = 15.05 minutes total time = 1823 seconds = 30.38 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6695792 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:48:01 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53671305010353 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14152279114998 SCF energy = -112.75227897472271 One-electron energy = -56.42251153291310 Two-electron energy = 24.06542281714385 Reference energy = -112.75227897472280 *** tstop() called on nod13 at Thu Nov 6 15:48:09 2025 Module time: user time = 34.70 seconds = 0.58 minutes system time = 5.36 seconds = 0.09 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 12740.62 seconds = 212.34 minutes system time = 908.32 seconds = 15.14 minutes total time = 1833 seconds = 30.55 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974722714 Reference energy (file100) = -112.752278974722799 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028436186008879 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843618600888 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407451465048 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805143802580 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247612768497 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999766822875 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106034592083 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107339498063 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107562949037 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107913921485 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107708175900 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107545590030 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107582158548 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107549763369 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107548189649 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308201690 2 7 0.0236699710 2 4 0.0173834740 3 1 0.0166435024 2 9 -0.0160378169 3 5 -0.0126005057 2 2 0.0125291820 2 54 -0.0114222002 3 33 -0.0111122844 4 17 -0.0110172591 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421987407 3 3 8 8 -0.0408717866 4 4 7 7 -0.0255561851 3 3 1 8 0.0241241846 3 3 8 1 0.0241241846 2 2 7 7 -0.0223123837 4 4 1 8 0.0221257214 4 4 8 1 0.0221257214 2 3 7 8 0.0203413915 3 2 8 7 0.0203413915 SCF energy (wfn) = -112.752278974722714 Reference energy (file100) = -112.752278974722799 Opposite-spin MP2 correlation energy = -0.222763050323607 Same-spin MP2 correlation energy = -0.080080568277281 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843618600888 * MP2 total energy = -113.055122593323688 Opposite-spin CCSD correlation energy = -0.241526811035789 Same-spin CCSD correlation energy = -0.067580737153860 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107548189649 * CCSD total energy = -113.061386522912443 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141522791149981 SCF energy (wfn) = -112.752278974722714 Reference energy (file100) = -112.752278974722799 CCSD energy (file100) = -0.309107548189649 Total CCSD energy (file100) = -113.061386522912443 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854150703366 * CCSD(T) total energy = -113.074240673615819 Psi4 stopped on: Thursday, 06 November 2025 03:48PM Psi4 wall time for execution: 0:00:22.44 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, -0.0003490036088815899, 1.3021738883606564, -3.235111056147856, 0.000742011514594351, 3.0422188429368274e-16, -4.968320408906546, -0.0011675251073141495], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:48:20 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.001279384097 12.000000000000 Gh(O) -0.000000000000 4.968320408907 -0.000349003609 15.994914619570 C 1.302173888361 -3.235111056148 0.000742011515 12.000000000000 O 0.000000000000 -4.968320408907 -0.001167525107 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59021.98724 B = 1717.25619 C = 1668.70502 [MHz] Nuclear repulsion = 22.141514201692786 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028525904E-03. Reciprocal condition number of the overlap matrix is 3.9059952262E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569036706520 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308699478317 -9.07397e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173653453129 -8.64954e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214274280957 -2.04062e-02 1.78236e-04 DIIS/ADIIS @RHF iter 4: -112.75227644989398 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227875575943 -2.30587e-06 3.91176e-06 DIIS @RHF iter 6: -112.75227889287150 -1.37112e-07 8.25715e-07 DIIS @RHF iter 7: -112.75227889790791 -5.03641e-09 1.32392e-07 DIIS @RHF iter 8: -112.75227889803210 -1.24189e-10 2.74410e-08 DIIS @RHF iter 9: -112.75227889803740 -5.30065e-12 5.44567e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254385 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617712 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064994 48A 1.065267 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960982 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434294 72A 2.620163 73A 2.983639 74A 3.297037 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072614 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227889803740 => Energetics <= Nuclear Repulsion Energy = 22.1415142016927859 One-Electron Energy = -197.3744921574864861 Two-Electron Energy = 62.4806990577563042 Total Energy = -112.7522788980373889 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 : -7.7291465 7.8130433 0.0838969 Dipole Y : 59.2682516 -59.1572296 0.1110220 Dipole Z : 0.0050107 -0.0048881 0.0001225 Magnitude : 0.1391567 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:48:22 2025 Module time: user time = 16.55 seconds = 0.28 minutes system time = 0.53 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 12853.74 seconds = 214.23 minutes system time = 916.39 seconds = 15.27 minutes total time = 1846 seconds = 30.77 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6933538 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:48:25 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53670875390897 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14151420169279 SCF energy = -112.75227889803740 One-electron energy = -56.42250413702996 Two-electron energy = 24.06541979120891 Reference energy = -112.75227889803723 *** tstop() called on nod13 at Thu Nov 6 15:48:33 2025 Module time: user time = 36.69 seconds = 0.61 minutes system time = 5.03 seconds = 0.08 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 12896.63 seconds = 214.94 minutes system time = 921.69 seconds = 15.36 minutes total time = 1857 seconds = 30.95 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898037403 Reference energy (file100) = -112.752278898037233 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028437006688453 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843700668845 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407495266262 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805202182550 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247677050371 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999830596924 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106098630066 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107403520425 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107626973470 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107977946522 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107772200020 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107609613695 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107646182330 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107613787067 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107612213332 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308202005 2 7 0.0236700668 2 4 0.0173835134 3 1 0.0166435394 2 9 -0.0160377385 3 5 -0.0126005382 2 2 0.0125292301 2 54 -0.0114221992 3 33 -0.0111122944 4 17 -0.0110172653 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421986973 3 3 8 8 -0.0408717696 4 4 7 7 -0.0255562977 3 3 1 8 0.0241242029 3 3 8 1 0.0241242029 2 2 7 7 -0.0223125249 4 4 1 8 0.0221257215 4 4 8 1 0.0221257215 2 3 7 8 0.0203414515 3 2 8 7 0.0203414515 SCF energy (wfn) = -112.752278898037403 Reference energy (file100) = -112.752278898037233 Opposite-spin MP2 correlation energy = -0.222763107318158 Same-spin MP2 correlation energy = -0.080080593350687 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843700668845 * MP2 total energy = -113.055122598706077 Opposite-spin CCSD correlation energy = -0.241526863685698 Same-spin CCSD correlation energy = -0.067580748527633 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107612213332 * CCSD total energy = -113.061386510250571 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898037403 Reference energy (file100) = -112.752278898037233 CCSD energy (file100) = -0.309107612213332 Total CCSD energy (file100) = -113.061386510250571 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854163549733 * CCSD(T) total energy = -113.074240673800304 Psi4 stopped on: Thursday, 06 November 2025 03:48PM Psi4 wall time for execution: 0:00:22.18 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, -0.0012793840965453955, -3.0422188429368274e-16, 4.968320408906546, 0.0003490036088815899, 1.3021738883606564, -3.235111056147856, -0.000742011514594351, 3.0422188429368274e-16, -4.968320408906546, 0.0011675251073141495], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:48:42 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 -0.001279384097 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000349003609 15.994914619570 C 1.302173888361 -3.235111056148 -0.000742011515 12.000000000000 O 0.000000000000 -4.968320408907 0.001167525107 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59021.98724 B = 1717.25619 C = 1668.70502 [MHz] Nuclear repulsion = 22.141514201692786 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028525904E-03. Reciprocal condition number of the overlap matrix is 3.9059952262E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569036706500 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308699478310 -9.07397e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173653453129 -8.64954e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214274280937 -2.04062e-02 1.78236e-04 DIIS/ADIIS @RHF iter 4: -112.75227644989396 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227875575926 -2.30587e-06 3.91176e-06 DIIS @RHF iter 6: -112.75227889287163 -1.37112e-07 8.25715e-07 DIIS @RHF iter 7: -112.75227889790811 -5.03648e-09 1.32392e-07 DIIS @RHF iter 8: -112.75227889803207 -1.23961e-10 2.74410e-08 DIIS @RHF iter 9: -112.75227889803742 -5.34328e-12 5.44567e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254385 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539133 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617712 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064994 48A 1.065267 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960982 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434294 72A 2.620163 73A 2.983639 74A 3.297037 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072614 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227889803742 => Energetics <= Nuclear Repulsion Energy = 22.1415142016927859 One-Electron Energy = -197.3744921574864577 Two-Electron Energy = 62.4806990577562615 Total Energy = -112.7522788980374173 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 : -7.7291465 7.8130433 0.0838969 Dipole Y : 59.2682516 -59.1572296 0.1110220 Dipole Z : -0.0050107 0.0048881 -0.0001225 Magnitude : 0.1391567 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:48:44 2025 Module time: user time = 13.31 seconds = 0.22 minutes system time = 0.37 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 12995.63 seconds = 216.59 minutes system time = 928.23 seconds = 15.47 minutes total time = 1868 seconds = 31.13 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6933538 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:48:46 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53670875390905 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14151420169279 SCF energy = -112.75227889803742 One-electron energy = -56.42250413703002 Two-electron energy = 24.06541979120899 Reference energy = -112.75227889803730 *** tstop() called on nod13 at Thu Nov 6 15:48:53 2025 Module time: user time = 34.24 seconds = 0.57 minutes system time = 4.93 seconds = 0.08 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 13034.34 seconds = 217.24 minutes system time = 933.43 seconds = 15.56 minutes total time = 1877 seconds = 31.28 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898037417 Reference energy (file100) = -112.752278898037304 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028437006688421 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843700668842 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407495266260 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805202182547 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247677050368 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999830596921 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106098630063 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107403520423 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107626973468 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107977946520 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107772200018 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107609613693 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107646182327 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107613787065 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107612213329 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308202005 2 7 0.0236700668 2 4 0.0173835134 3 1 0.0166435394 2 9 -0.0160377385 3 5 -0.0126005382 2 2 0.0125292301 2 54 -0.0114221992 3 33 -0.0111122944 4 17 -0.0110172653 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421986973 3 3 8 8 -0.0408717696 4 4 7 7 -0.0255562977 3 3 1 8 0.0241242029 3 3 8 1 0.0241242029 2 2 7 7 -0.0223125249 4 4 1 8 0.0221257215 4 4 8 1 0.0221257215 2 3 7 8 0.0203414515 3 2 8 7 0.0203414515 SCF energy (wfn) = -112.752278898037417 Reference energy (file100) = -112.752278898037304 Opposite-spin MP2 correlation energy = -0.222763107318156 Same-spin MP2 correlation energy = -0.080080593350687 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843700668842 * MP2 total energy = -113.055122598706149 Opposite-spin CCSD correlation energy = -0.241526863685696 Same-spin CCSD correlation energy = -0.067580748527633 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107612213329 * CCSD total energy = -113.061386510250628 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898037417 Reference energy (file100) = -112.752278898037304 CCSD energy (file100) = -0.309107612213329 Total CCSD energy (file100) = -113.061386510250628 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854163549733 * CCSD(T) total energy = -113.074240673800361 Psi4 stopped on: Thursday, 06 November 2025 03:49PM Psi4 wall time for execution: 0:00:21.06 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, 0.0009973382531638724, 1.3021738883606564, -3.235111056147856, 0.0005211851946132303, 3.0422188429368274e-16, -4.968320408906546, -0.0013883514272952703], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:49:03 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 0.000997338253 15.994914619570 C 1.302173888361 -3.235111056148 0.000521185195 12.000000000000 O 0.000000000000 -4.968320408907 -0.001388351427 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02521 B = 1717.25622 C = 1668.70496 [MHz] Nuclear repulsion = 22.141514201692786 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028522395E-03. Reciprocal condition number of the overlap matrix is 3.9059944292E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569036706523 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308699478185 -9.07397e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173653452950 -8.64954e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214274280933 -2.04062e-02 1.78236e-04 DIIS/ADIIS @RHF iter 4: -112.75227644989373 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227875575911 -2.30587e-06 3.91176e-06 DIIS @RHF iter 6: -112.75227889287108 -1.37112e-07 8.25715e-07 DIIS @RHF iter 7: -112.75227889790789 -5.03681e-09 1.32392e-07 DIIS @RHF iter 8: -112.75227889803186 -1.23975e-10 2.74410e-08 DIIS @RHF iter 9: -112.75227889803705 -5.18696e-12 5.44567e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539132 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064998 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960982 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983639 74A 3.297038 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072616 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227889803705 => Energetics <= Nuclear Repulsion Energy = 22.1415142016927859 One-Electron Energy = -197.3744921575424485 Two-Electron Energy = 62.4806990578126218 Total Energy = -112.7522788980370478 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 : -7.7291465 7.8130433 0.0838969 Dipole Y : 59.2682516 -59.1572296 0.1110220 Dipole Z : 0.0081025 -0.0079797 0.0001228 Magnitude : 0.1391567 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:49:05 2025 Module time: user time = 13.03 seconds = 0.22 minutes system time = 0.30 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 13136.51 seconds = 218.94 minutes system time = 939.84 seconds = 15.66 minutes total time = 1889 seconds = 31.48 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6926297 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:49:07 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53670875390888 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14151420169279 SCF energy = -112.75227889803705 One-electron energy = -56.42250413706131 Two-electron energy = 24.06541979123999 Reference energy = -112.75227889803742 *** tstop() called on nod13 at Thu Nov 6 15:49:14 2025 Module time: user time = 35.64 seconds = 0.59 minutes system time = 5.11 seconds = 0.09 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 13176.49 seconds = 219.61 minutes system time = 945.21 seconds = 15.75 minutes total time = 1898 seconds = 31.63 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898037048 Reference energy (file100) = -112.752278898037417 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028437006905524 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843700690552 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407495286171 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805202203056 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247677071095 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999830617558 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106098650728 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107403541062 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107626994116 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107977967169 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107772220659 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107609634338 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107646202973 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107613807711 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107612233976 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308202003 2 7 0.0236700644 2 4 0.0173835168 3 1 0.0166435570 2 9 -0.0160377378 3 5 -0.0126005425 2 2 0.0125292333 2 54 -0.0114222003 3 33 -0.0111122947 4 17 -0.0110172647 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421986962 3 3 8 8 -0.0408717688 4 4 7 7 -0.0255562923 3 3 1 8 0.0241242286 3 3 8 1 0.0241242286 2 2 7 7 -0.0223125202 4 4 1 8 0.0221257470 4 4 8 1 0.0221257470 2 3 7 8 0.0203414491 3 2 8 7 0.0203414491 SCF energy (wfn) = -112.752278898037048 Reference energy (file100) = -112.752278898037417 Opposite-spin MP2 correlation energy = -0.222763107335936 Same-spin MP2 correlation energy = -0.080080593354617 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843700690552 * MP2 total energy = -113.055122598727976 Opposite-spin CCSD correlation energy = -0.241526863703232 Same-spin CCSD correlation energy = -0.067580748530743 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107612233976 * CCSD total energy = -113.061386510271390 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898037048 Reference energy (file100) = -112.752278898037417 CCSD energy (file100) = -0.309107612233976 Total CCSD energy (file100) = -113.061386510271390 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854163553073 * CCSD(T) total energy = -113.074240673824463 Psi4 stopped on: Thursday, 06 November 2025 03:49PM Psi4 wall time for execution: 0:00:22.43 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 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: Thursday, 06 November 2025 03:17PM Process ID: 3162037 Host: nod13 PSIDATADIR: /path/to/user/home/anaconda3/share/psi4 Memory: 46.6 GiB Threads: 10 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'FREEZE_CORE': '1', 'PARENT_SYMMETRY': 'Cs(Z)', 'SCF_TYPE': 'PK', 'function_kwargs': {'write_orbitals': False}}, 'model': {'basis': 'aug-cc-pvdz', 'method': 'ccsd(t)'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [6, 8, 6, 8], 'extras': {}, 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [-1.3021738883606564, 3.235111056147856, 0.0, -3.0422188429368274e-16, 4.968320408906546, -0.0009973382531638724, 1.3021738883606564, -3.235111056147856, -0.0005211851946132303, 3.0422188429368274e-16, -4.968320408906546, 0.0013883514272952703], 'mass_numbers': [12, 16, 12, 16], 'masses': [12.0, 15.99491461957, 12.0, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C2O2', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': '0.28.0'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'O', 'C', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.28.0'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /path/to/user/home/COdimer/vib+cp/temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on nod13 *** at Thu Nov 6 15:49:26 2025 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 3 entry C line 182 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 4 entry O line 254 file /path/to/user/home/anaconda3/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 10 Threads, 47683 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -1.302173888361 3.235111056148 0.000000000000 12.000000000000 Gh(O) -0.000000000000 4.968320408907 -0.000997338253 15.994914619570 C 1.302173888361 -3.235111056148 -0.000521185195 12.000000000000 O 0.000000000000 -4.968320408907 0.001388351427 15.994914619570 Running in c1 symmetry. Rotational constants: A = 1.96876 B = 0.05728 C = 0.05566 [cm^-1] Rotational constants: A = 59022.02521 B = 1717.25622 C = 1668.70496 [MHz] Nuclear repulsion = 22.141514201692786 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 36 Number of basis functions: 92 Number of Cartesian functions: 100 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 4 Number of AO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Integral cutoff 1.00e-12 Number of threads: 10 Performing in-core PK Using 18305562 doubles for integral storage. We computed 282374 shell quartets total. Whereas there are 222111 unique shell quartets. 27.13 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 35762 Schwarz Cutoff: 1E-12 OpenMP threads: 10 Minimum eigenvalue in the overlap matrix is 1.8028522395E-03. Reciprocal condition number of the overlap matrix is 3.9059944292E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 92 92 ------------------------- Total 92 92 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -111.81569036706510 -1.11816e+02 0.00000e+00 @RHF iter 1: -112.72308699478181 -9.07397e-01 3.05507e-03 DIIS/ADIIS @RHF iter 2: -112.73173653452959 -8.64954e-03 2.58367e-03 DIIS/ADIIS @RHF iter 3: -112.75214274280926 -2.04062e-02 1.78236e-04 DIIS/ADIIS @RHF iter 4: -112.75227644989361 -1.33707e-04 1.88108e-05 DIIS @RHF iter 5: -112.75227875575906 -2.30587e-06 3.91176e-06 DIIS @RHF iter 6: -112.75227889287110 -1.37112e-07 8.25715e-07 DIIS @RHF iter 7: -112.75227889790771 -5.03661e-09 1.32392e-07 DIIS @RHF iter 8: -112.75227889803165 -1.23933e-10 2.74410e-08 DIIS @RHF iter 9: -112.75227889803712 -5.47118e-12 5.44567e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.679048 2A -11.381666 3A -1.516702 4A -0.806619 5A -0.632892 6A -0.632845 7A -0.556775 Virtual: 8A 0.047855 9A 0.072837 10A 0.076536 11A 0.078297 12A 0.100470 13A 0.107841 14A 0.113460 15A 0.162523 16A 0.166737 17A 0.174139 18A 0.203888 19A 0.218626 20A 0.220967 21A 0.234801 22A 0.253681 23A 0.254384 24A 0.282476 25A 0.338517 26A 0.404687 27A 0.419229 28A 0.443018 29A 0.468612 30A 0.499094 31A 0.513983 32A 0.539132 33A 0.552098 34A 0.567849 35A 0.595017 36A 0.605702 37A 0.616933 38A 0.617711 39A 0.690515 40A 0.734680 41A 0.749855 42A 0.819006 43A 0.927217 44A 0.964792 45A 1.003175 46A 1.030841 47A 1.064998 48A 1.065263 49A 1.101672 50A 1.206817 51A 1.215801 52A 1.259580 53A 1.276109 54A 1.312608 55A 1.380264 56A 1.440330 57A 1.442314 58A 1.453919 59A 1.658125 60A 1.665618 61A 1.676411 62A 1.717199 63A 1.960982 64A 1.976525 65A 2.098876 66A 2.144492 67A 2.217285 68A 2.237649 69A 2.261165 70A 2.357139 71A 2.434293 72A 2.620164 73A 2.983639 74A 3.297038 75A 3.307406 76A 3.556190 77A 3.562906 78A 3.609780 79A 3.671580 80A 3.677115 81A 4.027781 82A 4.480021 83A 4.870868 84A 4.882426 85A 5.001004 86A 5.008351 87A 5.647773 88A 5.835545 89A 5.873878 90A 7.072616 91A 18.276909 92A 33.514299 Final Occupation by Irrep: A DOCC [ 7 ] NA [ 7 ] NB [ 7 ] @RHF Final Energy: -112.75227889803712 => Energetics <= Nuclear Repulsion Energy = 22.1415142016927859 One-Electron Energy = -197.3744921575427043 Two-Electron Energy = 62.4806990578127994 Total Energy = -112.7522788980371189 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 : -7.7291465 7.8130433 0.0838969 Dipole Y : 59.2682516 -59.1572296 0.1110220 Dipole Z : -0.0081025 0.0079797 -0.0001228 Magnitude : 0.1391567 ------------------------------------------------------------------------------------ *** tstop() called on nod13 at Thu Nov 6 15:49:28 2025 Module time: user time = 15.23 seconds = 0.25 minutes system time = 0.43 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 13289.89 seconds = 221.50 minutes system time = 952.75 seconds = 15.88 minutes total time = 1912 seconds = 31.87 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 10 Number of atoms: 4 Number of AO shells: 36 Number of SO shells: 36 Number of primitives: 100 Number of atomic orbitals: 100 Number of basis functions: 92 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 92 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 6926297 non-zero two-electron integrals. Stored in file 33. *** tstart() called on nod13 *** at Thu Nov 6 15:49:30 2025 Wfn Parameters: -------------------- Wavefunction = CCSD_T Number of irreps = 1 Number of MOs = 92 Number of active MOs = 90 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 92 2 5 0 85 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 = -102.53670875390877 Size of irrep 0 of integrals: 52.201 (MW) / 417.605 (MB) Total: 52.201 (MW) / 417.605 (MB) Size of irrep 0 of integrals: 3.071 (MW) / 24.565 (MB) Total: 3.071 (MW) / 24.565 (MB) Size of irrep 0 of tijab amplitudes: 0.181 (MW) / 1.445 (MB) Total: 0.181 (MW) / 1.445 (MB) Nuclear Rep. energy = 22.14151420169279 SCF energy = -112.75227889803712 One-electron energy = -56.42250413706139 Two-electron energy = 24.06541979124001 Reference energy = -112.75227889803736 *** tstop() called on nod13 at Thu Nov 6 15:49:37 2025 Module time: user time = 36.59 seconds = 0.61 minutes system time = 5.07 seconds = 0.08 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 13331.16 seconds = 222.19 minutes system time = 958.05 seconds = 15.97 minutes total time = 1921 seconds = 32.02 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898037119 Reference energy (file100) = -112.752278898037360 Input parameters: ----------------- Wave function = CCSD_T Reference wfn = RHF Brueckner = No Memory (Mbytes) = 50000.0 Maxiter = 50 R_Convergence = 1.0e-07 E_Convergence = 1.0e-06 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 10 # 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 -0.3028437006905571 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -0.302843700690557 0.000e+00 0.000000 0.000000 0.000000 0.145515 1 -0.294407495286174 7.280e-02 0.017515 0.037229 0.037229 0.146805 2 -0.305805202203060 2.883e-02 0.015968 0.033243 0.033243 0.155747 3 -0.309247677071099 1.196e-02 0.019461 0.040564 0.040564 0.163404 4 -0.308999830617562 2.258e-03 0.019824 0.041199 0.041199 0.163617 5 -0.309106098650732 8.706e-04 0.020029 0.041618 0.041618 0.163538 6 -0.309107403541065 1.814e-04 0.020064 0.041691 0.041691 0.163435 7 -0.309107626994120 4.299e-05 0.020070 0.041703 0.041703 0.163414 8 -0.309107977967172 1.455e-05 0.020073 0.041709 0.041709 0.163410 9 -0.309107772220663 4.295e-06 0.020073 0.041711 0.041711 0.163409 10 -0.309107609634342 1.311e-06 0.020074 0.041711 0.041711 0.163409 11 -0.309107646202977 4.943e-07 0.020074 0.041711 0.041711 0.163409 12 -0.309107613807716 1.924e-07 0.020074 0.041711 0.041711 0.163409 13 -0.309107612233979 4.381e-08 0.020074 0.041711 0.041711 0.163409 Iterations converged. Largest TIA Amplitudes: 3 8 -0.0308202003 2 7 0.0236700644 2 4 0.0173835168 3 1 0.0166435570 2 9 -0.0160377378 3 5 -0.0126005425 2 2 0.0125292333 2 54 -0.0114222003 3 33 -0.0111122947 4 17 -0.0110172647 Largest TIjAb Amplitudes: 4 4 8 8 -0.0421986962 3 3 8 8 -0.0408717688 4 4 7 7 -0.0255562923 3 3 1 8 0.0241242286 3 3 8 1 0.0241242286 2 2 7 7 -0.0223125202 4 4 1 8 0.0221257470 4 4 8 1 0.0221257470 2 3 7 8 0.0203414491 3 2 8 7 0.0203414491 SCF energy (wfn) = -112.752278898037119 Reference energy (file100) = -112.752278898037360 Opposite-spin MP2 correlation energy = -0.222763107335939 Same-spin MP2 correlation energy = -0.080080593354618 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -0.302843700690557 * MP2 total energy = -113.055122598727920 Opposite-spin CCSD correlation energy = -0.241526863703234 Same-spin CCSD correlation energy = -0.067580748530744 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -0.309107612233979 * CCSD total energy = -113.061386510271333 ************************** * * * CCTRIPLES * * * ************************** Wave function = CCSD_T Reference wfn = RHF Nuclear Rep. energy (wfn) = 22.141514201692786 SCF energy (wfn) = -112.752278898037119 Reference energy (file100) = -112.752278898037360 CCSD energy (file100) = -0.309107612233979 Total CCSD energy (file100) = -113.061386510271333 Number of ijk index combinations: 35 Memory available in words : 6250000000 Approx. words needed per explicit thread: 2456500 Number of threads for explicit ijk threading: 10 MKL num_threads set to 1 for explicit threading. (T) energy = -0.012854163553073 * CCSD(T) total energy = -113.074240673824420 Psi4 stopped on: Thursday, 06 November 2025 03:49PM Psi4 wall time for execution: 0:00:21.46 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // FiniteDifference Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -226.148105592093 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -226.148590186506 -0.000484594413 -0.304087585344 -0.000484594413 -0.304087585344 ==> Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 3 (0) projection of translations (True) and rotations (True) removed 6 degrees of freedom (6) total projector: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 3 (0) pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 2.2855 [cm^-1] pre-proj low-frequency mode: 2.3337 [cm^-1] pre-proj low-frequency mode: 11.9213 [cm^-1] pre-proj low-frequency mode: 23.9077 [cm^-1] pre-proj low-frequency mode: 25.4804 [cm^-1] pre-proj low-frequency mode: 69.4484 [cm^-1] pre-proj all modes:['94.3053i' '0.0000i' '0.0000' '0.0000' '2.2855' '2.3337' '11.9213' '23.9077' '25.4804' '69.4484' '2104.1167' '2105.6230'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) post-proj low-frequency mode: 94.3053i [cm^-1] (V) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 23.8892 [cm^-1] (V) post-proj low-frequency mode: 25.4769 [cm^-1] (V) post-proj low-frequency mode: 69.4474 [cm^-1] (V) post-proj all modes:['94.3053i' '0.0000i' '0.0000i' '0.0000i' '0.0000i' '0.0000' '0.0000' '23.8892' '25.4769' '69.4474' '2104.1167' '2105.6230'] Vibration 1 8 9 Freq [cm^-1] 94.3053i 23.8892 25.4769 Irrep Au Reduced mass [u] 13.4388 13.4388 14.6891 Force const [mDyne/A] -0.0704 0.0045 0.0056 Turning point v=0 [a0] 0.0000 0.6124 0.5672 RMS dev v=0 [a0 u^1/2] 0.0000 1.5874 1.5372 Char temp [K] 0.0000 34.3712 36.6557 ---------------------------------------------------------------------------------- 1 C 0.45 -0.34 0.00 0.00 -0.00 0.57 0.10 0.39 0.00 2 O -0.34 0.26 0.00 0.00 -0.00 -0.42 -0.13 0.57 -0.00 3 C 0.45 -0.34 -0.00 -0.00 0.00 0.57 -0.11 -0.39 0.00 4 O -0.34 0.25 0.00 -0.00 0.00 -0.42 0.13 -0.57 -0.00 Vibration 10 11 12 Freq [cm^-1] 69.4474 2104.1167 2105.6230 Irrep Reduced mass [u] 12.3341 13.4388 13.4380 Force const [mDyne/A] 0.0350 35.0549 35.1032 Turning point v=0 [a0] 0.3749 0.0653 0.0652 RMS dev v=0 [a0 u^1/2] 0.9310 0.1691 0.1691 Char temp [K] 99.9194 3027.3555 3029.5227 ---------------------------------------------------------------------------------- 1 C 0.53 -0.42 -0.00 0.34 0.45 -0.00 0.34 0.45 0.00 2 O -0.17 0.11 0.00 -0.25 -0.34 0.00 -0.26 -0.34 0.00 3 C -0.53 0.42 -0.00 0.34 0.45 0.00 -0.34 -0.45 0.00 4 O 0.18 -0.11 0.00 -0.26 -0.34 -0.00 0.25 0.34 -0.00 ==> Thermochemistry Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 37.989 [cal/(mol K)] 158.946 [J/(mol K)] 0.06053952 [mEh/K] (mol. weight = 55.9898 [u], P = 101325.00 [Pa]) Rotational S 23.678 [cal/(mol K)] 99.070 [J/(mol K)] 0.03773361 [mEh/K] (symmetry no. = 2) Vibrational S 16.606 [cal/(mol K)] 69.479 [J/(mol K)] 0.02646299 [mEh/K] Total S 78.273 [cal/(mol K)] 327.495 [J/(mol K)] 0.12473613 [mEh/K] Correction S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant volume heat capacity, Cv Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cv 5.954 [cal/(mol K)] 24.913 [J/(mol K)] 0.00948881 [mEh/K] Total Cv 11.916 [cal/(mol K)] 49.856 [J/(mol K)] 0.01898925 [mEh/K] Correction Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant pressure heat capacity, Cp Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.00791703 [mEh/K] Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cp 5.954 [cal/(mol K)] 24.913 [J/(mol K)] 0.00948881 [mEh/K] Total Cp 13.903 [cal/(mol K)] 58.171 [J/(mol K)] 0.02215606 [mEh/K] Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] ==> Thermochemistry Energy Analysis <== Raw electronic energy, E_e Total E_e, Electronic energy at well bottom -226.14859019 [Eh] Zero-point vibrational energy, ZPVE = Sum_i omega_i / 2, E_0 = E_e + ZPVE Vibrational ZPVE 6.188 [kcal/mol] 25.890 [kJ/mol] 0.00986117 [Eh] 2164.277 [cm^-1] Correction ZPVE to E_e 6.188 [kcal/mol] 25.890 [kJ/mol] 0.00986117 [Eh] 2164.277 [cm^-1] Total E_0, Enthalpy at 0 [K] -226.13872902 [Eh] *** Absolute enthalpy, not an enthalpy of formation *** Thermal (internal) energy, E (includes ZPVE and finite-temperature corrections) Electronic contrib to E beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational contrib to E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational contrib to E 7.803 [kcal/mol] 32.648 [kJ/mol] 0.01243485 [Eh] Correction E 9.580 [kcal/mol] 40.085 [kJ/mol] 0.01526740 [Eh] Total E, Thermal (internal) energy at 298.15 [K] -226.13332279 [Eh] Enthalpy, H_trans = E_trans + k_B * T = E_trans + P * V Electronic contrib to H beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational contrib to H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational contrib to H 7.803 [kcal/mol] 32.648 [kJ/mol] 0.01243485 [Eh] Correction H 10.173 [kcal/mol] 42.564 [kJ/mol] 0.01621158 [Eh] Total H, Enthalpy at 298.15 [K] -226.13237860 [Eh] *** Absolute enthalpy, not an enthalpy of formation *** Gibbs free energy, G = H - T * S Electronic contrib to G beyond E_e 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational contrib to G -9.845 [kcal/mol] -41.193 [kJ/mol] -0.01568940 [Eh] Rotational contrib to G -6.171 [kcal/mol] -25.819 [kJ/mol] -0.00983400 [Eh] Vibrational contrib to G 2.852 [kcal/mol] 11.933 [kJ/mol] 0.00454490 [Eh] Correction G -13.164 [kcal/mol] -55.079 [kJ/mol] -0.02097849 [Eh] Total G, Gibbs energy at 298.15 [K] -226.16956868 [Eh] *** Absolute Gibbs energy, not a free energy of formation *** Psi4 stopped on: Thursday, 06 November 2025 03:49PM Psi4 wall time for execution: 0:32:19.19 *** Psi4 exiting successfully. 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