----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.4a2.dev629 Git: Rev {master} 2938fc2 dirty 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, and M. H. Lechner 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: Wednesday, 29 July 2020 10:32AM Process ID: 7855 Host: n061 PSIDATADIR: /opt/psi/4/master/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 30 gb molecule { Cr -0.000216000000 -0.000037000000 0.051619000000 C 0.010770000000 2.106343000000 0.047661000000 O 0.043992000000 3.232446000000 0.058779000000 C 2.103240000000 0.093857000000 0.032953000000 O 3.227288000000 0.169044000000 0.026268000000 C -0.010517000000 -2.106409000000 0.047270000000 O -0.043728000000 -3.232517000000 0.058158000000 C -2.103193000000 -0.093586000000 0.032422000000 O -3.227190000000 -0.168885000000 0.025229000000 O -0.000168000000 -0.000263000000 2.173178000000 C -0.795980000000 0.798413000000 3.033013000000 C -0.502232000000 0.505042000000 4.333673000000 C 0.502035000000 -0.505164000000 4.334327000000 C 0.795506000000 -0.798594000000 3.033736000000 H -1.482720000000 1.487226000000 2.561890000000 H -0.962573000000 0.968702000000 5.199711000000 H 1.481931000000 -1.487027000000 2.562163000000 H 0.962998000000 -0.969065000000 5.200281000000 O 0.000016000000 0.000042000000 -2.212623000000 C -0.790193000000 0.790623000000 -3.069416000000 C -0.499721000000 0.500582000000 -4.382503000000 C 0.499927000000 -0.500663000000 -4.382725000000 C 0.790466000000 -0.790306000000 -3.069636000000 H -1.478766000000 1.480976000000 -2.601858000000 H -0.964562000000 0.966395000000 -5.245687000000 H 1.478756000000 -1.480699000000 -2.601951000000 H 0.964962000000 -0.966587000000 -5.245935000000 } def lacvps(mol, role): basstrings = {} mol.set_basis_all_atoms("6-31g*", role=role) mol.set_basis_by_symbol("fe", "lanl2dz", role=role) mol.set_basis_by_symbol("co", "lanl2dz", role=role) mol.set_basis_by_symbol("cr", "lanl2dz", role=role) mol.set_basis_by_symbol("mn", "lanl2dz", role=role) mol.set_basis_by_symbol("mo", "lanl2dz", role=role) mol.set_basis_by_symbol("tc", "lanl2dz", role=role) mol.set_basis_by_symbol("ru", "lanl2dz", role=role) mol.set_basis_by_symbol("rh", "lanl2dz", role=role) return basstrings psi4.qcdb.libmintsbasisset.basishorde['LACVPS'] = lacvps psi4.set_options({ 'reference': "uks", "puream": False, "DF_SCF_GUESS": False, "scf_type": "df", "basis": "lacvps", "dft_pruning_scheme": "none", "PRINT_MOS": False, "dft_spherical_points": 590, "dft_radial_points": 99, "maxiter": 100, "D_CONVERGENCE": 1e-5, "E_CONVERGENCE": 1e-5, "guess": "sad", }) energy('scan') -------------------------------------------------------------------------- Memory set to 27.940 GiB by Python driver. Scratch directory: /tmp/335475.1.gen4.q/ *** tstart() called on n061 *** at Wed Jul 29 10:32:24 2020 => Loading Basis Set <= Name: LACVPS Role: ORBITAL Keyword: BASIS atoms 1 entry CR line 424 (ECP: line 1832) file /opt/psi/4/master/share/psi4/basis/lanl2dz.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 111 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs atoms 3, 5, 7, 9-10, 19 entry O line 145 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs atoms 15-18, 24-27 entry H line 44 file /opt/psi/4/master/share/psi4/basis/6-31gs.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 28610 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CR -0.000194204630 -0.000028756778 0.036748115065 51.940506230000 C 0.010791795370 2.106351243222 0.032790115065 12.000000000000 O 0.044013795370 3.232454243222 0.043908115065 15.994914619570 C 2.103261795370 0.093865243222 0.018082115065 12.000000000000 O 3.227309795370 0.169052243222 0.011397115065 15.994914619570 C -0.010495204630 -2.106400756778 0.032399115065 12.000000000000 O -0.043706204630 -3.232508756778 0.043287115065 15.994914619570 C -2.103171204630 -0.093577756778 0.017551115065 12.000000000000 O -3.227168204630 -0.168876756778 0.010358115065 15.994914619570 O -0.000146204630 -0.000254756778 2.158307115065 15.994914619570 C -0.795958204630 0.798421243222 3.018142115065 12.000000000000 C -0.502210204630 0.505050243222 4.318802115065 12.000000000000 C 0.502056795370 -0.505155756778 4.319456115065 12.000000000000 C 0.795527795370 -0.798585756778 3.018865115065 12.000000000000 H -1.482698204630 1.487234243222 2.547019115065 1.007825032230 H -0.962551204630 0.968710243222 5.184840115065 1.007825032230 H 1.481952795370 -1.487018756778 2.547292115065 1.007825032230 H 0.963019795370 -0.969056756778 5.185410115065 1.007825032230 O 0.000037795370 0.000050243222 -2.227493884935 15.994914619570 C -0.790171204630 0.790631243222 -3.084286884935 12.000000000000 C -0.499699204630 0.500590243222 -4.397373884935 12.000000000000 C 0.499948795370 -0.500654756778 -4.397595884935 12.000000000000 C 0.790487795370 -0.790297756778 -3.084506884935 12.000000000000 H -1.478744204630 1.480984243222 -2.616728884935 1.007825032230 H -0.964540204630 0.966403243222 -5.260557884935 1.007825032230 H 1.478777795370 -1.480690756778 -2.616821884935 1.007825032230 H 0.964983795370 -0.966578756778 -5.260805884935 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.01701 B = 0.00796 C = 0.00776 [cm^-1] Rotational constants: A = 509.87709 B = 238.66022 C = 232.56736 [MHz] Nuclear repulsion = 1471.040638696114456 Charge = 0 Multiplicity = 1 Electrons = 142 Nalpha = 71 Nbeta = 71 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-05 Density threshold = 1.00e-05 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: LACVPS Blend: 6-31G* + LANL2DZ Number of shells: 132 Number of basis function: 310 Number of Cartesian functions: 310 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LACVPS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: SCAN <= SCAN Meta-GGA XC Functional J. Sun, A. Ruzsinszky, J. P. Perdew Phys. Rev. Lett. 115, 036402, 2015 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_SCAN => Correlation Functionals <= 1.0000 XC_MGGA_C_SCAN => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1448961 Total Blocks = 9841 Max Points = 256 Max Functions = 247 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (LACVPS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CR line 1726 file /opt/psi/4/master/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 121 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 5, 7, 9-10, 19 entry O line 221 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 15-18, 24-27 entry H line 51 file /opt/psi/4/master/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 1.227 GiB; user supplied 5.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Memory [MiB]: 5960 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 22.2310 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (LACVPS AUX) Blend: CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 562 Number of basis function: 2035 Number of Cartesian functions: 2035 Spherical Harmonics?: false Max angular momentum: 6 Cached 100.0% of DFT collocation blocks in 15.134 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1043366790E-03. Reciprocal condition number of the overlap matrix is 1.3788455377E-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 310 310 ------------------------- Total 310 310 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -997.37728668935551 -9.97377e+02 0.00000e+00 @DF-UKS iter 1: -997.80365542355958 -4.26369e-01 5.90325e-03 DIIS @DF-UKS iter 2: -977.19560894159417 2.06080e+01 1.87400e-02 DIIS @DF-UKS iter 3: -997.75653375357706 -2.05609e+01 5.53888e-03 DIIS