2023-03-16:12:30:45,306 INFO [psi4.driver.task_planner:283] PLANNING Atomic: keywords={'SCF__INTS_TOLERANCE': 1e-12, *** tstart() called on cyan51.cluster.local *** at Thu Mar 16 12:30:45 2023 => Loading Basis Set <= Name: 6-311G** Role: ORBITAL Keyword: BASIS atom2023-03-16:12:30:48,109 INFO [psi4.driver.driver:527] Return energy(): -79.85440075101835 1gss.gbs atoms 3-8 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311gss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 2 Threads, 1907 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.277690000000 1.882600000000 0.024650000000 12.000000000000 C -1.688070000000 0.499540000000 -0.193030000000 12.000000000000 H -1.398890000000 0.376810000000 -1.258050000000 1.007825032230 H -2.437890000000 -0.275440000000 0.071790000000 1.007825032230 H -0.788970000000 0.368740000000 0.445290000000 1.007825032230 H -3.176800000000 2.013400000000 -0.613670000000 1.007825032230 H -1.527870000000 2.657580000000 -0.240180000000 1.007825032230 H -2.566870000000 2.005330000000 1.089670000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 1.31090 B = 0.09383 C = 0.09067 [cm^-1] Rotational constants: A = 39299.76029 B = 2812.83731 C = 2718.11089 [MHz] Nuclear repulsion = 42.036592607037868 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G** Blend: 6-311G** Number of shells: 40 Number of basis functions: 72 Number of Cartesian functions: 74 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 173298 Total Blocks = 1336 Max Points = 256 Max Functions = 72 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G** AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3-8 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.015 GiB; user supplied 1.056 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 2 Memory [MiB]: 1081 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G** AUX) Blend: CC-PVTZ-JKFIT Number of shells: 110 Number of basis functions: 338 Number of Cartesian functions: 402 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.341 [GiB]. Minimum eigenvalue in the overlap matrix is 3.9196379739E-03. Reciprocal condition number of the overlap matrix is 5.9110863601E-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 72 72 ------------------------- Total 72 72 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -79.28597606029641 -7.92860e+01 0.00000e+00 @DF-RKS iter 1: -79.51533823720237 -2.29362e-01 1.12809e-02 DIIS/ADIIS @DF-RKS iter 2: -79.29626396135734 2.19074e-01 1.36716e-02 DIIS/ADIIS @DF-RKS iter 3: -79.85384690729585 -5.57583e-01 4.52700e-04 DIIS/ADIIS @DF-RKS iter 4: -79.85436888646554 -5.21979e-04 1.14961e-04 DIIS/ADIIS @DF-RKS iter 5: -79.85440013388795 -3.12474e-05 1.48135e-05 DIIS @DF-RKS iter 6: -79.85440075101835 -6.17130e-07 5.32521e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 18.0000102207 ; deviation = 1.022e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.162416 2A -10.162183 3A -0.754563 4A -0.607521 5A -0.438144 6A -0.438143 7A -0.364752 8A -0.343083 9A -0.343081 Virtual: 10A 0.044607 11A 0.088303 12A 0.099929 13A 0.099930 14A 0.135501 15A 0.135503 16A 0.223647 17A 0.301087 18A 0.301103 19A 0.323532 20A 0.323536 21A 0.325497 22A 0.525003 23A 0.553275 24A 0.576604 25A 0.576608 26A 0.595229 27A 0.595238 28A 0.610410 29A 0.762776 30A 0.857414 31A 0.957161 32A 0.957163 33A 1.262443 34A 1.262444 35A 1.439653 36A 1.448592 37A 1.451198 38A 1.451199 39A 1.471702 40A 1.471708 41A 1.508915 42A 1.677674 43A 1.688703 44A 1.688710 45A 1.827024 46A 1.827024 47A 1.942438 48A 2.056922 49A 2.068813 50A 2.068816 51A 2.252622 52A 2.303236 53A 2.303238 54A 2.382621 55A 2.382628 56A 2.415853 57A 2.541369 58A 2.541385 59A 2.558931 60A 2.558933 61A 2.597007 62A 2.597011 63A 2.736190 64A 2.790107 65A 3.160575 66A 3.758848 67A 3.758853 68A 3.788900 69A 3.788908 70A 4.178850 71A 23.866850 72A 23.900848 Final Occupation by Irrep: A DOCC [ 9 ] NA [ 9 ] NB [ 9 ] @DF-RKS Final Energy: -79.85440075101835 => Energetics <= Nuclear Repulsion Energy = 42.0365926070378677 One-Electron Energy = -188.9399806742408430 Two-Electron Energy = 77.6342302469966796 DFT Exchange-Correlation Energy = -10.5852429308120506 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -79.8544007510183462 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 : 67.4478228 -67.4478214 0.0000014 Dipole Y : -40.5143321 40.5143297 -0.0000023 Dipole Z : 2.8637486 -2.8637477 0.0000010 Magnitude : 0.0000029 ------------------------------------------------------------------------------------ *** tstop() called on cyan51.cluster.local at Thu Mar 16 12:30:48 2023 Module time: user time = 5.11 seconds = 0.09 minutes system time = 0.21 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 9.94 seconds = 0.17 minutes system time = 0.70 seconds = 0.01 minutes total time = 16 seconds = 0.27 minutes