Scratch directory: /home/crduan/psi4_scr// *** tstart() called on gibraltar-53 *** at Tue Jul 28 21:12:34 2020 => Loading Basis Set <= Name: LACVPS Role: ORBITAL Keyword: BASIS atoms 1 entry CR line 424 (ECP: line 1832) file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/lanl2dz.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 111 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 3, 5, 7, 9-10, 19 entry O line 145 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 15-18, 24-27 entry H line 44 file /home/crduan/miniconda/envs/mols_py36/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 8 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 3, multiplicity = 4: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CR -0.000216000000 -0.000037000000 0.051619000000 51.940506230000 C 0.010770000000 2.106343000000 0.047661000000 12.000000000000 O 0.043992000000 3.232446000000 0.058779000000 15.994914619570 C 2.103240000000 0.093857000000 0.032953000000 12.000000000000 O 3.227288000000 0.169044000000 0.026268000000 15.994914619570 C -0.010517000000 -2.106409000000 0.047270000000 12.000000000000 O -0.043728000000 -3.232517000000 0.058158000000 15.994914619570 C -2.103193000000 -0.093586000000 0.032422000000 12.000000000000 O -3.227190000000 -0.168885000000 0.025229000000 15.994914619570 O -0.000168000000 -0.000263000000 2.173178000000 15.994914619570 C -0.795980000000 0.798413000000 3.033013000000 12.000000000000 C -0.502232000000 0.505042000000 4.333673000000 12.000000000000 C 0.502035000000 -0.505164000000 4.334327000000 12.000000000000 C 0.795506000000 -0.798594000000 3.033736000000 12.000000000000 H -1.482720000000 1.487226000000 2.561890000000 1.007825032230 H -0.962573000000 0.968702000000 5.199711000000 1.007825032230 H 1.481931000000 -1.487027000000 2.562163000000 1.007825032230 H 0.962998000000 -0.969065000000 5.200281000000 1.007825032230 O 0.000016000000 0.000042000000 -2.212623000000 15.994914619570 C -0.790193000000 0.790623000000 -3.069416000000 12.000000000000 C -0.499721000000 0.500582000000 -4.382503000000 12.000000000000 C 0.499927000000 -0.500663000000 -4.382725000000 12.000000000000 C 0.790466000000 -0.790306000000 -3.069636000000 12.000000000000 H -1.478766000000 1.480976000000 -2.601858000000 1.007825032230 H -0.964562000000 0.966395000000 -5.245687000000 1.007825032230 H 1.478756000000 -1.480699000000 -2.601951000000 1.007825032230 H 0.964962000000 -0.966587000000 -5.245935000000 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 = 238.65274 C = 232.56026 [MHz] Nuclear repulsion = 1471.040638696114456 Charge = 3 Multiplicity = 4 Electrons = 139 Nalpha = 71 Nbeta = 68 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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 = 1448960 Total Blocks = 9836 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 /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 121 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 5, 7, 9-10, 19 entry O line 221 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 15-18, 24-27 entry H line 51 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: LACVPS Role: ORBITAL Keyword: BASIS atoms 1 entry CR line 424 (ECP: line 1832) file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/lanl2dz.gbs atoms 2, 4, 6, 8, 11-14, 20-23 entry C line 111 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 3, 5, 7, 9-10, 19 entry O line 145 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 15-18, 24-27 entry H line 44 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! Reading orbitals from file 180, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 1.230 GiB; user supplied 1.630 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 8 Memory [MiB]: 1669 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: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 310 310 71 68 68 3 ------------------------------------------------------- Total 310 310 71 68 68 3 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -998.12382898361557 -9.98124e+02 5.03219e-04 @DF-UKS iter 1: -998.05801733248563 6.58117e-02 7.10882e-04 DIIS @DF-UKS iter 2: -994.98709382684274 3.07092e+00 5.05870e-03 DIIS @DF-UKS iter 3: -997.65394631984464 -2.66685e+00 2.80549e-03 DIIS @DF-UKS iter 4: -997.70472682322907 -5.07805e-02 1.78839e-03 DIIS @DF-UKS iter 5: -997.87937617254784 -1.74649e-01 1.90330e-03 DIIS @DF-UKS iter 6: -997.90828810483526 -2.89119e-02 1.76184e-03 DIIS @DF-UKS iter 7: -997.91337253718348 -5.08443e-03 1.73435e-03 DIIS @DF-UKS iter 8: -997.90727281996260 6.09972e-03 1.76388e-03 DIIS @DF-UKS iter 9: -998.07191223159043 -1.64639e-01 7.01121e-04 DIIS @DF-UKS iter 10: -998.08218486796113 -1.02726e-02 5.97913e-04 DIIS @DF-UKS iter 11: -998.08922990189967 -7.04503e-03 5.38493e-04 DIIS @DF-UKS iter 12: -998.09449126887466 -5.26137e-03 5.34641e-04 DIIS @DF-UKS iter 13: -998.05573376219218 3.87575e-02 7.23916e-04 DIIS @DF-UKS iter 14: -998.05659116024162 -8.57398e-04 7.16729e-04 DIIS @DF-UKS iter 15: -998.05665438817732 -6.32279e-05 7.15428e-04 DIIS @DF-UKS iter 16: -998.05616649031163 4.87898e-04 7.18918e-04 DIIS @DF-UKS iter 17: -998.05585108025116 3.15410e-04 7.21630e-04 DIIS @DF-UKS iter 18: -998.05546323342469 3.87847e-04 7.24699e-04 DIIS @DF-UKS iter 19: -998.05641852504368 -9.55292e-04 7.18532e-04 DIIS @DF-UKS iter 20: -998.05670124330118 -2.82718e-04 7.14401e-04 DIIS @DF-UKS iter 21: -998.05638613859992 3.15105e-04 7.17430e-04 DIIS @DF-UKS iter 22: -998.05725727475647 -8.71136e-04 7.11085e-04 DIIS @DF-UKS iter 23: -998.05716978675264 8.74880e-05 7.11450e-04 DIIS @DF-UKS iter 24: -998.05734450758882 -1.74721e-04 7.09790e-04 DIIS @DF-UKS iter 25: -998.05786844513659 -5.23938e-04 7.07205e-04 DIIS @DF-UKS iter 26: -998.05797861160590 -1.10166e-04 7.07436e-04 DIIS @DF-UKS iter 27: -998.05771977463064 2.58837e-04 7.08000e-04 DIIS @DF-UKS iter 28: -998.05776341304409 -4.36384e-05 7.08162e-04 DIIS @DF-UKS iter 29: -998.05795314865782 -1.89736e-04 7.06817e-04 DIIS @DF-UKS iter 30: -998.05794306442885 1.00842e-05 7.06816e-04 DIIS @DF-UKS iter 31: -998.05766897803915 2.74086e-04 7.08254e-04 DIIS @DF-UKS iter 32: -998.05718354664077 4.85431e-04 7.12001e-04 DIIS @DF-UKS iter 33: -998.05772825021450 -5.44704e-04 7.07964e-04 DIIS @DF-UKS iter 34: -998.05713384135652 5.94409e-04 7.12200e-04 DIIS @DF-UKS iter 35: -998.05716926466357 -3.54233e-05 7.11513e-04 DIIS @DF-UKS iter 36: -998.05704169153250 1.27573e-04 7.12900e-04 DIIS @DF-UKS iter 37: -998.05741272105797 -3.71030e-04 7.09863e-04 DIIS @DF-UKS iter 38: -998.05719062930757 2.22092e-04 7.11817e-04 DIIS @DF-UKS iter 39: -998.05743400311303 -2.43374e-04 7.09716e-04 DIIS @DF-UKS iter 40: -998.05720055537358 2.33448e-04 7.11752e-04 DIIS @DF-UKS iter 41: -998.05743518810777 -2.34633e-04 7.09704e-04 DIIS @DF-UKS iter 42: -998.05720124488607 2.33943e-04 7.11754e-04 DIIS @DF-UKS iter 43: -998.05743680059049 -2.35556e-04 7.09691e-04 DIIS @DF-UKS iter 44: -998.05720156386496 2.35237e-04 7.11755e-04 DIIS @DF-UKS iter 45: -998.05743729682763 -2.35733e-04 7.09687e-04 DIIS @DF-UKS iter 46: -998.05720161187492 2.35685e-04 7.11756e-04 DIIS @DF-UKS iter 47: -998.05743750522515 -2.35893e-04 7.09685e-04 DIIS @DF-UKS iter 48: -998.05720163134674 2.35874e-04 7.11756e-04 DIIS @DF-UKS iter 49: -998.05743756667107 -2.35935e-04 7.09685e-04 DIIS @DF-UKS iter 50: -998.05720163819524 2.35928e-04 7.11757e-04 DIIS @DF-UKS iter 51: -998.05743758506560 -2.35947e-04 7.09684e-04 DIIS @DF-UKS iter 52: -998.05720164282320 2.35942e-04 7.11757e-04 DIIS @DF-UKS iter 53: -998.05743758952758 -2.35947e-04 7.09684e-04 DIIS @DF-UKS iter 54: -998.05720164592003 2.35944e-04 7.11757e-04 DIIS @DF-UKS iter 55: -998.05743759046800 -2.35945e-04 7.09684e-04 DIIS @DF-UKS iter 56: -998.05720164798367 2.35942e-04 7.11757e-04 DIIS @DF-UKS iter 57: -998.05743759058532 -2.35943e-04 7.09684e-04 DIIS @DF-UKS iter 58: -998.05720164928516 2.35941e-04 7.11757e-04 DIIS @DF-UKS iter 59: -998.05743759057123 -2.35941e-04 7.09684e-04 DIIS @DF-UKS iter 60: -998.05720165008233 2.35940e-04 7.11756e-04 DIIS @DF-UKS iter 61: -998.05743759055531 -2.35940e-04 7.09684e-04 DIIS @DF-UKS iter 62: -998.05720165056118 2.35940e-04 7.11756e-04 DIIS @DF-UKS iter 63: -998.05743759055076 -2.35940e-04 7.09684e-04 DIIS @DF-UKS iter 64: -998.05720165084222 2.35940e-04 7.11756e-04 DIIS @DF-UKS iter 65: -998.05743759055167 -2.35940e-04 7.09684e-04 DIIS @DF-UKS iter 66: -998.05720165101002 2.35940e-04 7.11756e-04 DIIS @DF-UKS iter 67: -998.05743759055395 -2.35940e-04 7.09684e-04 DIIS @DF-UKS iter 68: -998.05720165110779 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 69: -998.05743759055395 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 70: -998.05720165116463 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 71: -998.05743759055531 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 72: -998.05720165119874 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 73: -998.05743759055576 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 74: -998.05720165121784 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 75: -998.05743759055622 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 76: -998.05720165122966 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 77: -998.05743759055713 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 78: -998.05720165123512 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 79: -998.05743759055667 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 80: -998.05720165124012 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 81: -998.05743759055667 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 82: -998.05720165124148 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 83: -998.05743759055622 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 84: -998.05720165124376 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 85: -998.05743759055667 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 86: -998.05720165124512 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 87: -998.05743759055622 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 88: -998.05720165124421 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 89: -998.05743759055531 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 90: -998.05720165124467 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 91: -998.05743759055622 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 92: -998.05720165124512 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 93: -998.05743759055667 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 94: -998.05720165124512 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 95: -998.05743759055713 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 96: -998.05720165124558 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 97: -998.05743759055667 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 98: -998.05720165124512 2.35939e-04 7.11756e-04 DIIS @DF-UKS iter 99: -998.05743759055713 -2.35939e-04 7.09684e-04 DIIS @DF-UKS iter 100: -998.05720165124512 2.35939e-04 7.11756e-04 DIIS PsiException: Could not converge SCF iterations in 100 iterations. Failed to converge.