Memory set to 44.703 GiB by Python driver. Threads set to 16 by Python driver. *** tstart() called on Manjaro *** at Sun Apr 12 06:03:21 2020 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 198 file /usr/local/miniconda3/envs/p4env/share/psi4/basis/cc-pvdz.gbs atoms 2-3 entry H line 22 file /usr/local/miniconda3/envs/p4env/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 45776 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.000000000000 -0.068516219320 15.994914619570 H 0.000000000000 -0.790689573744 0.543701060715 1.007825032230 H 0.000000000000 0.790689573744 0.543701060715 1.007825032230 Running in c1 symmetry. Rotational constants: A = 25.12555 B = 13.37733 C = 8.72955 [cm^-1] Rotational constants: A = 753245.07149 B = 401042.16706 C = 261705.25473 [MHz] Nuclear repulsion = 8.801465564567374 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 12 Number of basis function: 24 Number of Cartesian functions: 25 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 24 24 0 0 0 0 ------------------------------------------------------- Total 24 24 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 3 Number of AO shells: 12 Number of primitives: 32 Number of atomic orbitals: 25 Number of basis functions: 24 Integral cutoff 1.00e-12 Number of threads: 16 Performing in-core PK Using 90300 doubles for integral storage. We computed 9186 shell quartets total. Whereas there are 3081 unique shell quartets. 198.15 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 34332 Schwarz Cutoff: 1E-12 OpenMP threads: 16 => External Potential Field: <= > Charges [a.u.] < Z x y z 5.05882 6.24500 0.28003 -0.70717 Old nuclear repulsion = 8.801465564567374 Additional nuclear repulsion = 4.241604728322949 Total nuclear repulsion = 13.043070292890324 Minimum eigenvalue in the overlap matrix is 3.7382439197E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -75.45138545885209 -7.54514e+01 0.00000e+00 @RHF iter 1: -75.95558223938727 -5.04197e-01 1.75123e-02 DIIS @RHF iter 2: -76.00975882012179 -5.41766e-02 1.04692e-02 DIIS @RHF iter 3: -76.03109436347798 -2.13355e-02 9.43820e-04 DIIS @RHF iter 4: -76.03152828963869 -4.33926e-04 2.36713e-04 DIIS @RHF iter 5: -76.03155420500114 -2.59154e-05 4.33246e-05 DIIS @RHF iter 6: -76.03155545505544 -1.25005e-06 7.73159e-06 DIIS @RHF iter 7: -76.03155550364029 -4.85849e-08 1.60781e-06 DIIS @RHF iter 8: -76.03155550625294 -2.61265e-09 4.07327e-07 DIIS @RHF iter 9: -76.03155550643444 -1.81501e-10 6.01600e-08 DIIS @RHF iter 10: -76.03155550643773 -3.28271e-12 1.33626e-08 DIIS @RHF iter 11: -76.03155550643783 -9.94760e-14 3.02303e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.980446 2A -1.739195 3A -1.098789 4A -0.982125 5A -0.914746 Virtual: 6A -0.236712 7A -0.160750 8A 0.342463 9A 0.398340 10A 0.744073 11A 0.771710 12A 0.835770 13A 1.032458 14A 1.046596 15A 1.246142 16A 1.453892 17A 1.472369 18A 1.936923 19A 1.970058 20A 2.825336 21A 2.874623 22A 3.032323 23A 3.398857 24A 3.677798 Final Occupation by Irrep: A DOCC [ 5 ] @RHF Final Energy: -76.03155550643783 => Energetics <= Nuclear Repulsion Energy = 13.0430702928903237 One-Electron Energy = -126.7186489986535207 Two-Electron Energy = 37.6440231993253747 Total Energy = -76.0315555064378259 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 1.0191 Electronic Dipole Moment: [e a0] X: -0.1055 Y: -0.0116 Z: -0.1616 Dipole Moment: [e a0] X: -0.1055 Y: -0.0116 Z: 0.8575 Total: 0.8640 Dipole Moment: [D] X: -0.2682 Y: -0.0295 Z: 2.1795 Total: 2.1962 *** tstop() called on Manjaro at Sun Apr 12 06:03:22 2020 Module time: user time = 3.37 seconds = 0.06 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3.37 seconds = 0.06 minutes system time = 0.26 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes *** tstart() called on Manjaro *** at Sun Apr 12 06:03:22 2020 Psi4 interface to MRCC: Generating inputs for CCSDT. Automatically determined settings: method 1 exlevel 3 fullname CCSDT Orbital Information: Frozen Core [ 0] Active DOCC [ 5] SOCC [ 0] Frozen Virtual [ 0] Total MOs [ 24] Beginning integral transformation. WARNING: Integrals were not found on disk. Computing them now. If you modified any of the integrals those modifications will be lost. If you need them file an issue on GitHub: https://github.com/psi4/psi4/issues Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Transforming the one-electron integrals and constructing Fock matrices Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. Transformation complete. Generating fort.55 integral file...done. Generating fort.56 input file...done. *** tstop() called on Manjaro at Sun Apr 12 06:03:22 2020 Module time: user time = 0.61 seconds = 0.01 minutes system time = 0.11 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.99 seconds = 0.07 minutes system time = 0.37 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes ===== Begin fort.56 input for MRCC ====== 3 1 0 0 1 0 0 1 0 1 1 1 0 0 0 6 0 0 0.00 0 48000 ex.lev,nsing,ntrip, rest,CC/CI, dens,conver, symm, diag, CS,spatial, HF,ndoub, nacto, nactv, tol,maxex, sacc, freq,dboc, mem 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ===== End fort.56 input for MRCC ====== ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2020-04-12 06:03:22 ************************* Executing minp... Reading input from MINP... Input file: Checking keyword combinations... Basis set is not specified! Fatal error in exec minp. Program will stop. ************************ 2020-04-12 06:03:22 ************************* Error at the termination of mrcc. ********************************************************************** Traceback (most recent call last): File "wat_ccsdt.py", line 43, in scf_e, wfn = psi4.energy('mrccsdt', return_wfn=True) File "/usr/local/miniconda3/envs/p4env/lib/python3.7/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/usr/local/miniconda3/envs/p4env/lib/python3.7/site-packages/psi4/driver/procrouting/proc.py", line 3740, in run_mrcc for line in open('iface'): FileNotFoundError: [Errno 2] No such file or directory: 'iface'