----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Saturday, 22 February 2020 11:46AM Process ID: 7428 Host: prasanta88 PSIDATADIR: /home/prasanta/miniconda/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 5 gb molecule { 0 2 Cl 0.20345 -1.85444 0.00007 Br -0.01639 0.28688 -0.00013 O -0.31233 2.88500 0.00006 H -1.26681 3.06549 -0.00000 } basis { assign aug-cc-pvtz } df_basis_mp2 { assign aug-cc-pvtz-ri } set { scf_type df reference uhf freeze_core true maxiter 150 mp2_type df df_scf_guess true basis_guess true parallel true mo_maxiter 150 df_ints_num_threads 4 } set { geom_maxiter 250 G_convergence GAU_TIGHT opt_coordinates both print_trajectory_xyz_file true final_geom_write true } optimize('OMP2', set_dft_functional='bhandhlyp') -------------------------------------------------------------------------- Memory set to 4.657 GiB by Python driver. gradient() will perform analytic gradient computation. Method 'OMP2' requires SCF_TYPE = DISK_DF, setting. *** tstart() called on prasanta88 *** at Sat Feb 22 11:46:59 2020 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, 3-21G Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 3-21G Role: ORBITAL Keyword: BASIS atoms 1 entry CL line 213 file /home/prasanta/miniconda/share/psi4/basis/3-21g.gbs atoms 2 entry BR line 613 file /home/prasanta/miniconda/share/psi4/basis/3-21g.gbs atoms 3 entry O line 90 file /home/prasanta/miniconda/share/psi4/basis/3-21g.gbs atoms 4 entry H line 21 file /home/prasanta/miniconda/share/psi4/basis/3-21g.gbs --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 4 Threads, 4768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CL 0.206899256849 -1.908128314771 0.000122348331 34.968852682000 BR -0.012940743151 0.233191685229 -0.000077651669 78.918337600000 O -0.308880743151 2.831311685229 0.000112348331 15.994914619570 H -1.263360743151 3.011801685229 0.000052348331 1.007825032230 Running in c1 symmetry. Rotational constants: A = 19.66315 B = 0.06180 C = 0.06161 [cm^-1] Rotational constants: A = 589486.49655 B = 1852.82573 C = 1847.02034 [MHz] Nuclear repulsion = 230.218967272285226 Charge = 0 Multiplicity = 2 Electrons = 61 Nalpha = 31 Nbeta = 30 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 3-21G Blend: 3-21G Number of shells: 24 Number of basis function: 47 Number of Cartesian functions: 47 Spherical Harmonics?: false Max angular momentum: 2 => Loading Basis Set <= Name: (3-21G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CL line 991 file /home/prasanta/miniconda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2 entry BR line 3129 file /home/prasanta/miniconda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3 entry O line 323 file /home/prasanta/miniconda/share/psi4/basis/def2-svp-jkfit.gbs atoms 4 entry H line 23 file /home/prasanta/miniconda/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 47 47 0 0 0 0 ------------------------------------------------------- Total 47 47 31 30 30 1 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 3576 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (3-21G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 129 Number of basis function: 639 Number of Cartesian functions: 639 Spherical Harmonics?: false Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 4.8445706714E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter SAD: -3089.95123264022095 -3.08995e+03 0.00000e+00 @DF-UHF iter 1: -3091.83429008960275 -1.88306e+00 1.46298e-02 DIIS @DF-UHF iter 2: -3091.05841992546857 7.75870e-01 2.82670e-02 DIIS @DF-UHF iter 3: -3092.11381461991004 -1.05539e+00 3.05417e-03 DIIS @DF-UHF iter 4: -3092.18909308584807 -7.52785e-02 4.40059e-03 DIIS @DF-UHF iter 5: -3092.23473809008601 -4.56450e-02 4.05929e-03 DIIS @DF-UHF iter 6: -3092.28229697312736 -4.75589e-02 1.52952e-03 DIIS @DF-UHF iter 7: -3092.28556193098666 -3.26496e-03 6.21849e-04 DIIS @DF-UHF iter 8: -3092.28595704169311 -3.95111e-04 3.26440e-04 DIIS @DF-UHF iter 9: -3092.28609536566364 -1.38324e-04 8.92764e-05 DIIS @DF-UHF iter 10: -3092.28611285557508 -1.74899e-05 2.10963e-05 DIIS @DF-UHF iter 11: -3092.28611484910380 -1.99353e-06 1.21680e-05 DIIS @DF-UHF iter 12: -3092.28611594217500 -1.09307e-06 6.99321e-06 DIIS @DF-UHF iter 13: -3092.28611644255034 -5.00375e-07 4.23210e-06 DIIS @DF-UHF iter 14: -3092.28611677622212 -3.33672e-07 2.41098e-06 DIIS @DF-UHF iter 15: -3092.28611686487420 -8.86521e-08 3.20520e-07 DIIS @DF-UHF iter 16: -3092.28611686542627 -5.52063e-10 9.96204e-08 DIIS @DF-UHF iter 17: -3092.28611686547720 -5.09317e-11 5.71068e-08 DIIS @DF-UHF iter 18: -3092.28611686550403 -2.68301e-11 5.12929e-08 DIIS @DF-UHF iter 19: -3092.28611686553631 -3.22871e-11 4.85949e-08 DIIS @DF-UHF iter 20: -3092.28611686561544 -7.91260e-11 4.54058e-08 DIIS @DF-UHF iter 21: -3092.28611686568865 -7.32143e-11 4.27760e-08 DIIS @DF-UHF iter 22: -3092.28611686587692 -1.88265e-10 3.52487e-08 DIIS @DF-UHF iter 23: -3092.28611686612294 -2.46018e-10 2.04037e-08 DIIS @DF-UHF iter 24: -3092.28611686619570 -7.27596e-11 7.51797e-09 DIIS @DF-UHF iter 25: -3092.28611686619615 -4.54747e-13 2.26141e-09 DIIS @DF-UHF iter 26: -3092.28611686619297 3.18323e-12 8.84589e-10 DIIS @DF-UHF iter 27: -3092.28611686619251 4.54747e-13 5.79396e-10 DIIS @DF-UHF iter 28: -3092.28611686619342 -9.09495e-13 3.56512e-10 DIIS @DF-UHF iter 29: -3092.28611686619251 9.09495e-13 2.21107e-10 DIIS @DF-UHF iter 30: -3092.28611686619388 -1.36424e-12 1.39800e-10 DIIS @DF-UHF iter 31: -3092.28611686619479 -9.09495e-13 8.09025e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 4.718913043E-03 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.547189130E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -486.825554 2A -104.119871 3A -64.839015 4A -58.026000 5A -58.022934 6A -58.022904 7A -20.555703 8A -10.516009 9A -9.832539 10A -7.979451 11A -7.974426 12A -7.974422 13A -7.416598 14A -7.400006 15A -7.399933 16A -3.146500 17A -3.139823 18A -3.139780 19A -3.121135 20A -3.121134 21A -1.408773 22A -1.156191 23A -0.962815 24A -0.693072 25A -0.667633 26A -0.600542 27A -0.522395 28A -0.522380 29A -0.502919 30A -0.411471 31A -0.411447 Alpha Virtual: 32A 0.039334 33A 0.241614 34A 0.694912 35A 0.776992 36A 0.777355 37A 0.812661 38A 0.845816 39A 0.847694 40A 0.906099 41A 0.964291 42A 1.188018 43A 1.632186 44A 1.771942 45A 1.913122 46A 2.841699 47A 24.157189 Beta Occupied: 1A -486.825459 2A -104.120176 3A -64.838971 4A -58.025693 5A -58.022876 6A -58.022849 7A -20.517908 8A -10.516314 9A -9.832396 10A -7.980801 11A -7.974594 12A -7.974589 13A -7.415951 14A -7.399892 15A -7.399855 16A -3.146279 17A -3.139623 18A -3.139609 19A -3.121095 20A -3.121094 21A -1.252726 22A -1.157236 23A -0.962250 24A -0.645138 25A -0.565496 26A -0.522833 27A -0.522458 28A -0.484430 29A -0.411833 30A -0.411408 Beta Virtual: 31A 0.041079 32A 0.129823 33A 0.258380 34A 0.694529 35A 0.776842 36A 0.777657 37A 0.813965 38A 0.845744 39A 0.849582 40A 0.905087 41A 0.967096 42A 1.192274 43A 1.801347 44A 1.838778 45A 1.942990 46A 2.903262 47A 24.157519 Final Occupation by Irrep: A DOCC [ 30 ] SOCC [ 1 ] @DF-UHF Final Energy: -3092.28611686619479 => Energetics <= Nuclear Repulsion Energy = 230.2189672722852265 One-Electron Energy = -4765.1049626719259322 Two-Electron Energy = 1442.5998785334459171 Total Energy = -3092.2861168661947886 UHF NO Occupations: HONO-2 : 29 A 1.9991927 HONO-1 : 30 A 1.9986125 HONO-0 : 31 A 1.0000000 LUNO+0 : 32 A 0.0013875 LUNO+1 : 33 A 0.0008073 LUNO+2 : 34 A 0.0001096 LUNO+3 : 35 A 0.0000510 Computation Completed //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUSE1CF0F58 Role: ORBITAL Keyword: BASIS atoms 1 entry CL line 984 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry BR line 4204 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3 entry O line 327 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 4 entry H line 36 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 4 Threads, 4768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CL 0.206899256849 -1.908128314771 0.000122348331 34.968852682000 BR -0.012940743151 0.233191685229 -0.000077651669 78.918337600000 O -0.308880743151 2.831311685229 0.000112348331 15.994914619570 H -1.263360743151 3.011801685229 0.000052348331 1.007825032230 Running in c1 symmetry. Rotational constants: A = 19.66315 B = 0.06180 C = 0.06161 [cm^-1] Rotational constants: A = 589486.49655 B = 1852.82573 C = 1847.02034 [MHz] Nuclear repulsion = 230.218967272285226 Charge = 0 Multiplicity = 2 Electrons = 61 Nalpha = 31 Nbeta = 30 ==> Algorithm <== SCF Algorithm Type is DISK_DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUSE1CF0F58 Blend: AUG-CC-PVTZ Number of shells: 58 Number of basis function: 178 Number of Cartesian functions: 208 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUSE1CF0F58 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CL line 816 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry BR line 1492 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3 entry O line 286 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4 entry H line 70 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs Computing basis projection from 3-21G to ANONYMOUSE1CF0F58 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 178 178 0 0 0 0 ------------------------------------------------------- Total 178 178 31 30 30 1 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 3576 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSE1CF0F58 AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 144 Number of basis function: 544 Number of Cartesian functions: 695 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.8108993133E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 0: -3106.83099248126564 -3.10683e+03 3.18895e-02 @DF-UHF iter 1: -3107.35943263864283 -5.28440e-01 1.78431e-03 DIIS @DF-UHF iter 2: -3107.37617856223369 -1.67459e-02 5.65355e-04 DIIS @DF-UHF iter 3: -3107.37845620230974 -2.27764e-03 9.87915e-05 DIIS @DF-UHF iter 4: -3107.37864477925268 -1.88577e-04 3.11084e-05 DIIS @DF-UHF iter 5: -3107.37866870419293 -2.39249e-05 9.47841e-06 DIIS @DF-UHF iter 6: -3107.37867276638190 -4.06219e-06 3.10062e-06 DIIS @DF-UHF iter 7: -3107.37867331623056 -5.49849e-07 1.88094e-06 DIIS @DF-UHF iter 8: -3107.37867360648579 -2.90255e-07 1.21119e-06 DIIS @DF-UHF iter 9: -3107.37867381116939 -2.04684e-07 7.63710e-07 DIIS @DF-UHF iter 10: -3107.37867392787075 -1.16701e-07 4.59156e-07 DIIS @DF-UHF iter 11: -3107.37867397540231 -4.75316e-08 2.24503e-07 DIIS @DF-UHF iter 12: -3107.37867398425260 -8.85029e-09 9.87018e-08 DIIS @DF-UHF iter 13: -3107.37867398541812 -1.16552e-09 4.03034e-08 DIIS @DF-UHF iter 14: -3107.37867398554545 -1.27329e-10 1.28944e-08 DIIS @DF-UHF iter 15: -3107.37867398555591 -1.04592e-11 5.27371e-09 DIIS @DF-UHF iter 16: -3107.37867398555773 -1.81899e-12 3.37806e-09 DIIS @DF-UHF iter 17: -3107.37867398555773 0.00000e+00 3.02214e-09 DIIS @DF-UHF iter 18: -3107.37867398555591 1.81899e-12 2.92818e-09 DIIS @DF-UHF iter 19: -3107.37867398556364 -7.73070e-12 2.87912e-09 DIIS @DF-UHF iter 20: -3107.37867398556682 -3.18323e-12 2.79825e-09 DIIS @DF-UHF iter 21: -3107.37867398556955 -2.72848e-12 2.60314e-09 DIIS @DF-UHF iter 22: -3107.37867398558501 -1.54614e-11 2.28639e-09 DIIS @DF-UHF iter 23: -3107.37867398559774 -1.27329e-11 1.91035e-09 DIIS @DF-UHF iter 24: -3107.37867398560456 -6.82121e-12 1.41503e-09 DIIS @DF-UHF iter 25: -3107.37867398561139 -6.82121e-12 8.65190e-10 DIIS @DF-UHF iter 26: -3107.37867398561320 -1.81899e-12 3.92344e-10 DIIS @DF-UHF iter 27: -3107.37867398561320 0.00000e+00 1.75381e-10 DIIS @DF-UHF iter 28: -3107.37867398561411 -9.09495e-13 1.13156e-10 DIIS @DF-UHF iter 29: -3107.37867398561139 2.72848e-12 8.29061e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 7.689907384E-03 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.576899074E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -490.071507 2A -104.865042 3A -65.209802 4A -58.565907 5A -58.563058 6A -58.563004 7A -20.672866 8A -10.587002 9A -9.881738 10A -8.053537 11A -8.051391 12A -8.051371 13A -7.495940 14A -7.483829 15A -7.483672 16A -3.240824 17A -3.235104 18A -3.234999 19A -3.219602 20A -3.219602 21A -1.424603 22A -1.145782 23A -0.964862 24A -0.717770 25A -0.692343 26A -0.615017 27A -0.526638 28A -0.522557 29A -0.522342 30A -0.410403 31A -0.410237 Alpha Virtual: 32A 0.020899 33A 0.040087 34A 0.086693 35A 0.097786 36A 0.098538 37A 0.123603 38A 0.134253 39A 0.135782 40A 0.136541 41A 0.159317 42A 0.179341 43A 0.185287 44A 0.224837 45A 0.236619 46A 0.258913 47A 0.266793 48A 0.286476 49A 0.286597 50A 0.317453 51A 0.328065 52A 0.378236 53A 0.399469 54A 0.402497 55A 0.407073 56A 0.430759 57A 0.468304 58A 0.475601 59A 0.504808 60A 0.514545 61A 0.517262 62A 0.592432 63A 0.647958 64A 0.680097 65A 0.691392 66A 0.695537 67A 0.719995 68A 0.744723 69A 0.755267 70A 0.760337 71A 0.767581 72A 0.787603 73A 0.794396 74A 0.810446 75A 0.850138 76A 0.863836 77A 0.875690 78A 0.878122 79A 0.903179 80A 0.924392 81A 0.929241 82A 0.932801 83A 0.940382 84A 0.960330 85A 0.965477 86A 0.970417 87A 0.994442 88A 0.997303 89A 1.002589 90A 1.053581 91A 1.054440 92A 1.070589 93A 1.115842 94A 1.210567 95A 1.210902 96A 1.260677 97A 1.315212 98A 1.354299 99A 1.379294 100A 1.396118 101A 1.464321 102A 1.492413 103A 1.529197 104A 1.588157 105A 1.623253 106A 1.656784 107A 1.733119 108A 1.820381 109A 2.010051 110A 2.035604 111A 2.065965 112A 2.140855 113A 2.153805 114A 2.209983 115A 2.210148 116A 2.250639 117A 2.265210 118A 2.265635 119A 2.285194 120A 2.288984 121A 2.301101 122A 2.304320 123A 2.304802 124A 2.365846 125A 2.374657 126A 2.386220 127A 2.409772 128A 2.476700 129A 2.512495 130A 2.532527 131A 2.534832 132A 2.580089 133A 2.584143 134A 2.602936 135A 2.641973 136A 2.653364 137A 2.671518 138A 2.705152 139A 2.778976 140A 2.814747 141A 2.825438 142A 2.833586 143A 2.856055 144A 3.065565 145A 3.065595 146A 3.112609 147A 3.114160 148A 3.184731 149A 3.240121 150A 3.249140 151A 3.581469 152A 3.718792 153A 4.025352 154A 4.045682 155A 4.102457 156A 4.226248 157A 4.285970 158A 4.413839 159A 4.523878 160A 4.676085 161A 5.120024 162A 5.228027 163A 5.332317 164A 6.172396 165A 6.482806 166A 6.499152 167A 6.586666 168A 6.590711 169A 6.678017 170A 7.020622 171A 7.037967 172A 7.109077 173A 7.149904 174A 7.181652 175A 7.273317 176A 7.379682 177A 7.727261 178A 13.086824 Beta Occupied: 1A -490.071441 2A -104.865216 3A -65.209792 4A -58.565767 5A -58.562993 6A -58.562966 7A -20.632816 8A -10.587173 9A -9.881644 10A -8.054342 11A -8.051464 12A -8.051450 13A -7.495519 14A -7.483690 15A -7.483648 16A -3.240715 17A -3.234945 18A -3.234897 19A -3.219581 20A -3.219580 21A -1.266177 22A -1.146282 23A -0.964191 24A -0.675059 25A -0.583325 26A -0.522592 27A -0.522430 28A -0.508994 29A -0.410530 30A -0.410188 Beta Virtual: 31A 0.022221 32A 0.040073 33A 0.041316 34A 0.087119 35A 0.098186 36A 0.106886 37A 0.123844 38A 0.134652 39A 0.138599 40A 0.145941 41A 0.160449 42A 0.180547 43A 0.218717 44A 0.225684 45A 0.246599 46A 0.259282 47A 0.266985 48A 0.286634 49A 0.292519 50A 0.323006 51A 0.333320 52A 0.378805 53A 0.399950 54A 0.403148 55A 0.412946 56A 0.434854 57A 0.468953 58A 0.483060 59A 0.504445 60A 0.514696 61A 0.517276 62A 0.594190 63A 0.654136 64A 0.686247 65A 0.695053 66A 0.710677 67A 0.727641 68A 0.747278 69A 0.755688 70A 0.762196 71A 0.771571 72A 0.787099 73A 0.813473 74A 0.818725 75A 0.852154 76A 0.864007 77A 0.878615 78A 0.900824 79A 0.907340 80A 0.925029 81A 0.930504 82A 0.933001 83A 0.947212 84A 0.968212 85A 0.973890 86A 0.981905 87A 1.000919 88A 1.003318 89A 1.045708 90A 1.054711 91A 1.065045 92A 1.073114 93A 1.116088 94A 1.210616 95A 1.210965 96A 1.266146 97A 1.326579 98A 1.355110 99A 1.381637 100A 1.396703 101A 1.468249 102A 1.513423 103A 1.534419 104A 1.587906 105A 1.624863 106A 1.657586 107A 1.746592 108A 1.830220 109A 2.030049 110A 2.052726 111A 2.087801 112A 2.146090 113A 2.179044 114A 2.243111 115A 2.245762 116A 2.263448 117A 2.268851 118A 2.285133 119A 2.290708 120A 2.293682 121A 2.303159 122A 2.318421 123A 2.321169 124A 2.370664 125A 2.384664 126A 2.389179 127A 2.422683 128A 2.483698 129A 2.517293 130A 2.532542 131A 2.535346 132A 2.581169 133A 2.589244 134A 2.611682 135A 2.642190 136A 2.655751 137A 2.675202 138A 2.746571 139A 2.785448 140A 2.815290 141A 2.830538 142A 2.836374 143A 2.858000 144A 3.065596 145A 3.065627 146A 3.112229 147A 3.113807 148A 3.184114 149A 3.239787 150A 3.248641 151A 3.584970 152A 3.720583 153A 4.032702 154A 4.104315 155A 4.152583 156A 4.234820 157A 4.289781 158A 4.412405 159A 4.531089 160A 4.685361 161A 5.142135 162A 5.269750 163A 5.343122 164A 6.196118 165A 6.509676 166A 6.549717 167A 6.618201 168A 6.624858 169A 6.708470 170A 7.106806 171A 7.118016 172A 7.148067 173A 7.192836 174A 7.236665 175A 7.293117 176A 7.396588 177A 7.751764 178A 13.119546 Final Occupation by Irrep: A DOCC [ 30 ] SOCC [ 1 ] @DF-UHF Final Energy: -3107.37867398561139 => Energetics <= Nuclear Repulsion Energy = 230.2189672722852265 One-Electron Energy = -4780.7735242043381731 Two-Electron Energy = 1443.1758829464413338 Total Energy = -3107.3786739856113854 UHF NO Occupations: HONO-2 : 29 A 1.9991321 HONO-1 : 30 A 1.9978435 HONO-0 : 31 A 1.0000000 LUNO+0 : 32 A 0.0021565 LUNO+1 : 33 A 0.0008679 LUNO+2 : 34 A 0.0007119 LUNO+3 : 35 A 0.0000607 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: -1.2662 Y: 2.6188 Z: 0.0006 Electronic Dipole Moment: [e a0] X: 0.5433 Y: -1.8313 Z: -0.0007 Dipole Moment: [e a0] X: -0.7229 Y: 0.7875 Z: -0.0001 Total: 1.0690 Dipole Moment: [D] X: -1.8375 Y: 2.0016 Z: -0.0002 Total: 2.7171 *** tstop() called on prasanta88 at Sat Feb 22 11:47:18 2020 Module time: user time = 69.81 seconds = 1.16 minutes system time = 1.39 seconds = 0.02 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 69.81 seconds = 1.16 minutes system time = 1.39 seconds = 0.02 minutes total time = 19 seconds = 0.32 minutes Constructing Basis Sets for DFOCC... => Loading Basis Set <= Name: (ANONYMOUSE1CF0F58 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CL line 816 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry BR line 1492 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3 entry O line 286 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4 entry H line 70 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: (ANONYMOUSE1CF0F58 AUX) Role: RIFIT Keyword: DF_BASIS_CC atoms 1 entry CL line 742 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry BR line 1248 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 3 entry O line 264 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 4 entry H line 30 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-ri.gbs *** tstart() called on prasanta88 *** at Sat Feb 22 11:47:18 2020 Module DFOCC Options: ---------------------------------------------------------------------------- ACTIVE => (empty) ! BASIS_RELATIVISTIC => (empty) ! BENCH => (empty) ! CC_DIIS_MAX_VECS => (empty) ! CC_DIIS_MIN_VECS => (empty) ! CC_LAMBDA => (empty) ! CC_MAXITER => (empty) ! CC_TYPE => (empty) ! CHOLESKY => (empty) ! CHOLESKY_TOLERANCE => (empty) ! CI_TYPE => (empty) ! COMPUT_S2 => (empty) ! CUBEPROP_BASIS_FUNCTIONS => (empty) ! CUBEPROP_FILEPATH => (empty) ! CUBEPROP_ISOCONTOUR_THRESHOLD => (empty) ! CUBEPROP_ORBITALS => (empty) ! CUBEPROP_TASKS => (empty) ! CUBIC_BASIS_TOLERANCE => (empty) ! CUBIC_BLOCK_MAX_POINTS => (empty) ! CUBIC_GRID_OVERAGE => (empty) ! CUBIC_GRID_SPACING => (empty) ! CUTOFF => (empty) ! DEBUG => (empty) ! DERTYPE => FIRST ! DF_BASIS_CC => (empty) ! DIE_IF_NOT_CONVERGED => (empty) ! DKH_ORDER => (empty) ! DOCC => (empty) ! DO_DIIS => (empty) ! DO_LEVEL_SHIFT => (empty) ! DO_SCS => FALSE ! DO_SOS => FALSE ! E3_SCALE => (empty) ! EKT_IP => (empty) ! EXTERNAL_POTENTIAL_SYMMETRY => (empty) ! E_CONVERGENCE => 1e-08 ! FREEZE_CORE => TRUE ! FROZEN_DOCC => (empty) ! FROZEN_UOCC => (empty) ! HESS_TYPE => (empty) ! INTEGRAL_CUTOFF => (empty) ! INTEGRAL_PACKAGE => (empty) ! LEVEL_SHIFT => (empty) ! LINEQ_SOLVER => (empty) ! LITERAL_CFOUR => (empty) ! MAT_NUM_COLUMN_PRINT => (empty) ! MAX_MOGRAD_CONVERGENCE => (empty) ! MOLDEN_WITH_VIRTUAL => (empty) ! MOLDEN_WRITE => (empty) ! MO_DIIS_NUM_VECS => (empty) ! MO_MAXITER => 150 ! MO_STEP_MAX => (empty) ! MP2_AMP_TYPE => (empty) ! MP2_OS_SCALE => (empty) ! MP2_SOS_SCALE => (empty) ! MP2_SOS_SCALE2 => (empty) ! MP2_SS_SCALE => (empty) ! MP2_TYPE => DF ! MP_TYPE => (empty) ! NAT_ORBS => (empty) ! NUM_FROZEN_DOCC => (empty) ! NUM_FROZEN_UOCC => (empty) ! NUM_GPUS => (empty) ! OCC_ORBS_PRINT => (empty) ! OEPROP => (empty) ! OO_SCALE => (empty) ! OPT_METHOD => (empty) ! ORB_OPT => TRUE ! ORB_RESP_SOLVER => (empty) ! ORTH_TYPE => (empty) ! PCG_BETA_TYPE => (empty) ! PCG_CONVERGENCE => (empty) ! PCG_MAXITER => (empty) ! PCM => (empty) ! PPL_TYPE => (empty) ! PRINT => (empty) ! PRINT_NOONS => (empty) ! PROPERTIES => (empty) ! PROPERTIES_ORIGIN => (empty) ! PUREAM => (empty) ! QCHF => (empty) ! QC_MODULE => (empty) ! RAS1 => (empty) ! RAS2 => (empty) ! RAS3 => (empty) ! RAS4 => (empty) ! READ_SCF_3INDEX => (empty) ! REGULARIZATION => (empty) ! REG_PARAM => (empty) ! RELATIVISTIC => (empty) ! RESTRICTED_DOCC => (empty) ! RESTRICTED_UOCC => (empty) ! RMS_MOGRAD_CONVERGENCE => (empty) ! R_CONVERGENCE => (empty) ! SCF_TYPE => DISK_DF ! SCS_TYPE => (empty) ! SOCC => (empty) ! SOS_TYPE => (empty) ! TRIPLES_IABC_TYPE => (empty) ! WFN => (empty) ! WFN_TYPE => DF-OMP2 ! WRITER_FILE_LABEL => (empty) ! ============================================================================== ============================================================================== ============================================================================== DF-OMP2 (DF-OO-MP2) Program Written by Ugur Bozkaya Latest Revision September 9, 2017 ============================================================================== ============================================================================== ============================================================================== RMS orbital gradient is changed to : 2.51e-06 MAX orbital gradient is changed to : 1.05e-04 MO Hessian type is changed to 'APPROX_DIAG' MO spaces... FC AOCC BOCC AVIR BVIR FV ------------------------------------------ 15 16 15 147 148 0 Reading DF integrals from disk ... Number of basis functions in the DF-HF basis: 544 Number of basis functions in the DF-CC basis: 490 Available memory : 4768.37 MB Minimum required memory for amplitudes: 126.62 MB Computing DF-MP2 energy using SCF MOs (Canonical DF-MP2)... ======================================================================= Nuclear Repulsion Energy (a.u.) : 230.21896727228523 DF-HF Energy (a.u.) : -3107.37867398561139 REF Energy (a.u.) : -3107.37867398561139 Alpha-Alpha Contribution (a.u.) : -0.09185319389522 Alpha-Beta Contribution (a.u.) : -0.46975369326837 Beta-Beta Contribution (a.u.) : -0.07446122669465 Scaled_SS Correlation Energy (a.u.): -0.05543814019662 Scaled_OS Correlation Energy (a.u.): -0.56370443192205 DF-SCS-MP2 Total Energy (a.u.) : -3107.99781655772949 DF-SOS-MP2 Total Energy (a.u.) : -3107.98935378686019 DF-SCSN-MP2 Total Energy (a.u.) : -3107.67138736584957 DF-MP2 Correlation Energy (a.u.) : -0.63606811385825 DF-MP2 Total Energy (a.u.) : -3108.01474209946946 ======================================================================= Number of alpha independent-pairs:4797 Number of beta independent-pairs :4665 ============================================================================== ================ Performing DF-OMP2 iterations... ============================ ============================================================================== Minimizing DF-MP2-L Functional ------------------------------ Iter E_total DE RMS MO Grad MAX MO Grad RMS T2 ---- --------------- ---------- ----------- ----------- ---------- 1 -3108.0211364702 -6.39e-03 7.31e-04 1.15e-02 2.42e-06 2 -3108.0221694163 -1.03e-03 3.46e-04 8.21e-03 1.82e-06 3 -3108.0225327198 -3.63e-04 2.28e-04 6.76e-03 6.59e-07 4 -3108.0227115299 -1.79e-04 1.67e-04 5.57e-03 4.26e-07 5 -3108.0228145338 -1.03e-04 1.32e-04 4.56e-03 5.87e-07 6 -3108.0229652061 -1.51e-04 6.47e-05 2.10e-03 7.81e-07 7 -3108.0230024443 -3.72e-05 4.10e-05 1.70e-03 6.30e-07 8 -3108.0230159169 -1.35e-05 3.15e-05 1.41e-03 1.13e-07 9 -3108.0230243119 -8.40e-06 2.41e-05 1.12e-03 7.86e-08 10 -3108.0230295206 -5.21e-06 1.82e-05 8.53e-04 7.30e-08 11 -3108.0230321864 -2.67e-06 1.45e-05 6.21e-04 1.99e-08 12 -3108.0230338799 -1.69e-06 1.13e-05 4.16e-04 2.37e-08 13 -3108.0230349625 -1.08e-06 9.66e-06 4.13e-04 2.73e-08 14 -3108.0230355820 -6.20e-07 8.75e-06 4.09e-04 2.57e-08 15 -3108.0230359873 -4.05e-07 8.25e-06 4.06e-04 7.89e-09 16 -3108.0230362928 -3.06e-07 7.98e-06 4.03e-04 5.97e-09 17 -3108.0230365343 -2.42e-07 7.81e-06 4.01e-04 2.67e-09 18 -3108.0230367381 -2.04e-07 7.70e-06 3.99e-04 2.70e-09 19 -3108.0230369285 -1.90e-07 7.61e-06 3.97e-04 2.73e-09 20 -3108.0230371197 -1.91e-07 7.54e-06 3.95e-04 2.57e-09 21 -3108.0230373199 -2.00e-07 7.48e-06 3.92e-04 2.25e-09 22 -3108.0230375323 -2.12e-07 7.43e-06 3.89e-04 2.22e-09 23 -3108.0230377578 -2.25e-07 7.39e-06 3.86e-04 2.24e-09 24 -3108.0230380006 -2.43e-07 7.35e-06 3.82e-04 2.25e-09 25 -3108.0230382719 -2.71e-07 7.30e-06 3.80e-04 2.35e-09 26 -3108.0230385877 -3.16e-07 7.26e-06 3.78e-04 2.59e-09 27 -3108.0230389667 -3.79e-07 7.21e-06 3.76e-04 2.98e-09 28 -3108.0230394289 -4.62e-07 7.15e-06 3.74e-04 2.87e-09 29 -3108.0230399914 -5.63e-07 7.06e-06 3.70e-04 4.91e-09 30 -3108.0230406828 -6.91e-07 6.93e-06 3.64e-04 4.44e-09 31 -3108.0230416053 -9.23e-07 6.65e-06 3.51e-04 1.44e-08 32 -3108.0230430047 -1.40e-06 6.12e-06 3.18e-04 1.43e-08 33 -3108.0230446795 -1.67e-06 6.09e-06 3.11e-04 4.97e-08 34 -3108.0230457065 -1.03e-06 6.10e-06 3.11e-04 3.89e-08 35 -3108.0230462931 -5.87e-07 6.12e-06 3.14e-04 2.86e-08 36 -3108.0230467449 -4.52e-07 6.22e-06 3.22e-04 3.40e-08 37 -3108.0230468611 -1.16e-07 6.44e-06 3.35e-04 3.03e-08 38 -3108.0230469810 -1.20e-07 6.55e-06 3.35e-04 1.04e-08 39 -3108.0230472070 -2.26e-07 6.43e-06 3.29e-04 4.95e-09 40 -3108.0230473611 -1.54e-07 6.33e-06 3.25e-04 5.13e-09 41 -3108.0230474752 -1.14e-07 6.21e-06 3.22e-04 2.49e-09 42 -3108.0230476734 -1.98e-07 6.03e-06 3.15e-04 2.02e-09 43 -3108.0230481032 -4.30e-07 5.71e-06 2.98e-04 2.38e-09 44 -3108.0230487127 -6.09e-07 5.22e-06 2.72e-04 7.31e-09 45 -3108.0230496534 -9.41e-07 4.47e-06 2.20e-04 1.41e-08 46 -3108.0230502358 -5.82e-07 4.03e-06 1.75e-04 1.23e-08 47 -3108.0230504257 -1.90e-07 3.78e-06 1.56e-04 2.50e-09 48 -3108.0230505755 -1.50e-07 3.44e-06 1.40e-04 4.38e-09 49 -3108.0230507620 -1.86e-07 2.82e-06 1.34e-04 6.51e-09 50 -3108.0230508763 -1.14e-07 2.36e-06 1.37e-04 5.23e-09 51 -3108.0230509027 -2.64e-08 2.29e-06 1.38e-04 2.07e-09 52 -3108.0230509111 -8.33e-09 2.26e-06 1.39e-04 1.14e-09 ============================================================================== ======================== DF-OMP2 ITERATIONS ARE CONVERGED ==================== ============================================================================== Computing MP2 energy using optimized MOs... ======================================================================= Nuclear Repulsion Energy (a.u.) : 230.21896727228523 DF-HF Energy (a.u.) : -3107.37867398561139 REF Energy (a.u.) : -3107.37009930394515 Alpha-Alpha Contribution (a.u.) : -0.09485100519145 Alpha-Beta Contribution (a.u.) : -0.48028944647923 Beta-Beta Contribution (a.u.) : -0.07781115585856 Scaled_SS Correlation Energy (a.u.): -0.05755405368334 Scaled_OS Correlation Energy (a.u.): -0.57634733577508 DF-SCS-MP2 Total Energy (a.u.) : -3108.00400069340367 DF-SOS-MP2 Total Energy (a.u.) : -3107.94644663972031 DF-SCSN-MP2 Total Energy (a.u.) : -3107.67398470739317 DF-MP2 Correlation Energy (a.u.) : -0.64437692586307 DF-MP2 Total Energy (a.u.) : -3108.02305091147446 ======================================================================= ======================================================================= ================ DF-OMP2 FINAL RESULTS ================================ ======================================================================= Nuclear Repulsion Energy (a.u.) : 230.21896727228523 DF-HF Energy (a.u.) : -3107.37867398561139 REF Energy (a.u.) : -3107.37009930394515 DF-SCS-OMP2 Total Energy (a.u.) : -3108.00400069340367 DF-SOS-OMP2 Total Energy (a.u.) : -3107.94644663972031 DF-SCSN-OMP2 Total Energy (a.u.) : -3107.67398470739317 DF-OMP2 Correlation Energy (a.u.) : -0.64437692544243 Edfomp2 - Eref (a.u.) : -0.65295160710866 DF-OMP2 Total Energy (a.u.) : -3108.02305091105382 ======================================================================= *** tstop() called on prasanta88 at Sat Feb 22 12:04:52 2020 Module time: user time = 2496.76 seconds = 41.61 minutes system time = 298.30 seconds = 4.97 minutes total time = 1054 seconds = 17.57 minutes Total time: user time = 2566.95 seconds = 42.78 minutes system time = 299.70 seconds = 5.00 minutes total time = 1073 seconds = 17.88 minutes *** tstart() called on prasanta88 *** at Sat Feb 22 12:04:52 2020 ============================================================================== ============================================================================== ============================================================================== DFGRAD A General Analytic Gradients Code for Density-Fitted Methods by Ugur Bozkaya Latest Revision December 19, 2016 ============================================================================== ============================================================================== ============================================================================== Analytic gradients computation is starting... Forming Gamma^tilde... Backtransforming OPDM, TPDM, and GFM to the AO basis... Computing analytic gradients... -Nuclear Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -3.905383561888 37.609317603600 -0.003346957549 2 1.941444929826 -23.414720606371 0.004219200730 3 -0.853741239955 -12.617816142481 -0.000976305774 4 2.817679872017 -1.576780854748 0.000104062593 -Core Hamiltonian Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 7.906359969760 -75.849926740618 0.006718408178 2 -4.144611277259 48.052499302386 -0.008534903728 3 3.392822062281 23.854124558048 0.001938126906 4 -7.154570754773 3.943302880153 -0.000121631356 -Overlap Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.020403567999 0.190933728572 -0.000016145291 2 0.020393072901 -0.187779418373 0.000020841367 3 -0.307854907867 0.085584321390 -0.000016770755 4 0.307865402966 -0.088738631589 0.000012074679 -One-Electron Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 7.906359969760 -75.849926740618 0.006718408178 2 -4.144611277259 48.052499302386 -0.008534903728 3 3.392822062281 23.854124558048 0.001938126906 4 -7.154570754773 3.943302880153 -0.000121631356 -Two-Electron Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -3.980836020517 38.052335458422 -0.003355151538 2 2.182876560359 -24.451433366878 0.004294702615 3 -2.233985941147 -11.322537199003 -0.000945343918 4 4.031945401304 -2.278364892545 0.000005792841 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000263180645 0.002660049976 0.000000153800 2 0.000103285827 -0.001434089236 -0.000000159015 3 -0.002760026688 -0.000644462046 -0.000000293542 4 0.002919921513 -0.000581498729 0.000000298757 *** tstop() called on prasanta88 at Sat Feb 22 12:05:11 2020 Module time: user time = 53.75 seconds = 0.90 minutes system time = 2.50 seconds = 0.04 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 2620.71 seconds = 43.68 minutes system time = 302.20 seconds = 5.04 minutes total time = 1092 seconds = 18.20 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 Detected frag 2 with atoms: 3 4 Unifying fragments since fragment_mode == SINGLE Connecting fragments 1 and 2 ---Fragment 1 Bond Connectivity--- 1 : 2 2 : 1 3 3 : 2 4 4 : 3 ---Fragment 1 Geometry and Gradient--- CL 0.3909829310 -3.6058399271 0.0002312048 BR -0.0244544604 0.4406684198 -0.0001467404 O -0.5837000100 5.3504036609 0.0002123076 H -2.3874058022 5.6914803293 0.0000989240 -0.0002631806 0.0026600500 0.0000001538 0.0001032858 -0.0014340892 -0.0000001590 -0.0027600267 -0.0006444620 -0.0000002935 0.0029199215 -0.0005814987 0.0000002988 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.067778 2.152575 R(2,3) = 4.941483 2.614920 R(3,4) = 1.835671 0.971395 L(1,2,3) = 3.130482 179.363407 l(1,2,3) = 3.141593 180.000000 B(2,3,4) = 1.871104 107.206357 R(1,X) = 0.390983 0.206899 R(1,Y) = -3.605840 -1.908128 R(1,Z) = 0.000231 0.000122 R(2,X) = -0.024454 -0.012941 R(2,Y) = 0.440668 0.233192 R(2,Z) = -0.000147 -0.000078 R(3,X) = -0.583700 -0.308881 R(3,Y) = 5.350404 2.831312 R(3,Z) = 0.000212 0.000112 R(4,X) = -2.387406 -1.263361 R(4,Y) = 5.691480 3.011802 R(4,Z) = 0.000099 0.000052 Current energy : -3108.0230509111 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.01593 Projected energy change by RFO approximation: -0.0000560617 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.152575 0.011914 0.004457 2.157033 2 R(2,3) = 2.614920 0.001872 0.002785 2.617706 3 R(3,4) = 0.971395 0.015221 0.002559 0.973954 4 L(1,2,3) = 179.363407 0.000007 -0.001163 179.362244 5 l(1,2,3) = 180.000000 0.000000 0.000000 180.000000 6 B(2,3,4) = 107.206357 -0.000030 -0.124251 107.082106 7 R(1,X) = 0.206899 0.000755 0.000412 0.207311 8 R(1,Y) = -1.908128 -0.010084 -0.004458 -1.912587 9 R(1,Z) = 0.000122 -0.000002 -0.000001 0.000121 10 R(2,X) = -0.012941 0.001158 0.000567 -0.012374 11 R(2,Y) = 0.233192 0.001935 0.000038 0.233230 12 R(2,Z) = -0.000078 0.000002 0.000001 -0.000077 13 R(3,X) = -0.308881 0.006863 0.000939 -0.307942 14 R(3,Y) = 2.831312 0.004468 0.002884 2.834195 15 R(3,Z) = 0.000112 0.000001 0.000001 0.000113 16 R(4,X) = -1.263361 -0.008776 -0.001918 -1.265279 17 R(4,Y) = 3.011802 0.003681 0.001536 3.013338 18 R(4,Z) = 0.000052 -0.000001 -0.000001 0.000052 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria o 1.50e-05 * 1.00e-05 * 6.00e-05 * 4.00e-05 * ~ --------------------------------------------------------------------------------------------- ~ 1 -3108.02305091 -3.11e+03 o 1.85e-03 7.31e-04 8.43e-03 3.76e-03 ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) CL 0.2073112640 -1.9125866522 0.0001211040 BR -0.0123735593 0.2332298371 -0.0000765838 O -0.3079417865 2.8341954909 0.0001131711 H -1.2652788853 3.0133380490 0.0000517019 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 2: CL 0.206759243731 -1.911782797656 0.000120697030 BR -0.012925580466 0.234033700111 -0.000076990799 O -0.308493808819 2.834999364103 0.000112764147 H -1.265830911388 3.014141922993 0.000051294937 gradient() will perform analytic gradient computation. Method 'OMP2' requires SCF_TYPE = DISK_DF, setting. *** tstart() called on prasanta88 *** at Sat Feb 22 12:05:11 2020 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Guess SCF, 3-21G Basis // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 3-21G Role: ORBITAL Keyword: BASIS atoms 1 entry CL line 213 file /home/prasanta/miniconda/share/psi4/basis/3-21g.gbs atoms 2 entry BR line 613 file /home/prasanta/miniconda/share/psi4/basis/3-21g.gbs atoms 3 entry O line 90 file /home/prasanta/miniconda/share/psi4/basis/3-21g.gbs atoms 4 entry H line 21 file /home/prasanta/miniconda/share/psi4/basis/3-21g.gbs --------------------------------------------------------- SCF Castup computation --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 4 Threads, 4768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CL 0.206759243731 -1.911782797656 0.000120697030 34.968852682000 BR -0.012925580466 0.234033700111 -0.000076990799 78.918337600000 O -0.308493808819 2.834999364103 0.000112764147 15.994914619570 H -1.265830911388 3.014141922993 0.000051294937 1.007825032230 Running in c1 symmetry. Rotational constants: A = 19.53273 B = 0.06161 C = 0.06142 [cm^-1] Rotational constants: A = 585576.39635 B = 1846.98648 C = 1841.17917 [MHz] Nuclear repulsion = 229.815134525558619 Charge = 0 Multiplicity = 2 Electrons = 61 Nalpha = 31 Nbeta = 30 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 3-21G Blend: 3-21G Number of shells: 24 Number of basis function: 47 Number of Cartesian functions: 47 Spherical Harmonics?: false Max angular momentum: 2 => Loading Basis Set <= Name: (3-21G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CL line 991 file /home/prasanta/miniconda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2 entry BR line 3129 file /home/prasanta/miniconda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3 entry O line 323 file /home/prasanta/miniconda/share/psi4/basis/def2-svp-jkfit.gbs atoms 4 entry H line 23 file /home/prasanta/miniconda/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 47 47 0 0 0 0 ------------------------------------------------------- Total 47 47 31 30 30 1 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 3576 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (3-21G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 129 Number of basis function: 639 Number of Cartesian functions: 639 Spherical Harmonics?: false Max angular momentum: 5 Minimum eigenvalue in the overlap matrix is 4.8450165452E-03. Using Symmetric Orthogonalization. Warning! Guess was READ without Ca set, switching to CORE! This option should have been configured at the driver level. SCF Guess: Core (One-Electron) Hamiltonian. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 1: -3063.02936764802462 -3.06303e+03 2.98288e-01 DIIS @DF-UHF iter 2: -3035.19321948355127 2.78361e+01 1.08894e-01 DIIS @DF-UHF iter 3: -3062.68211837899980 -2.74889e+01 5.36781e-02 DIIS @DF-UHF iter 4: -3060.93056776453977 1.75155e+00 1.05077e-01 DIIS @DF-UHF iter 5: -3075.83261642955131 -1.49020e+01 9.64715e-02 DIIS @DF-UHF iter 6: -3078.68478104377846 -2.85216e+00 7.98636e-02 DIIS @DF-UHF iter 7: -3080.94312035504527 -2.25834e+00 7.10918e-02 DIIS @DF-UHF iter 8: -3083.27028484750826 -2.32716e+00 7.07801e-02 DIIS @DF-UHF iter 9: -3084.30774777429178 -1.03746e+00 6.48073e-02 DIIS @DF-UHF iter 10: -3085.79670056941313 -1.48895e+00 5.23147e-02 DIIS @DF-UHF iter 11: -3087.51764103859750 -1.72094e+00 4.02274e-02 DIIS @DF-UHF iter 12: -3091.68363313409372 -4.16599e+00 1.78299e-02 DIIS @DF-UHF iter 13: -3091.93594357635993 -2.52310e-01 6.78997e-03 DIIS @DF-UHF iter 14: -3092.06826884905877 -1.32325e-01 2.25724e-03 DIIS @DF-UHF iter 15: -3092.08952306413357 -2.12542e-02 2.03410e-03 DIIS @DF-UHF iter 16: -3092.09507765398894 -5.55459e-03 1.71404e-03 DIIS @DF-UHF iter 17: -3092.10019656139775 -5.11891e-03 6.50482e-04 DIIS @DF-UHF iter 18: -3092.10320258951651 -3.00603e-03 4.99085e-04 DIIS @DF-UHF iter 19: -3092.10249154243274 7.11047e-04 4.69498e-04 DIIS @DF-UHF iter 20: -3092.10332356794424 -8.32026e-04 4.44745e-04 DIIS @DF-UHF iter 21: -3092.10593130326743 -2.60774e-03 4.75683e-04 DIIS @DF-UHF iter 22: -3092.10863272788993 -2.70142e-03 3.55051e-04 DIIS @DF-UHF iter 23: -3092.10928254758755 -6.49820e-04 3.30272e-04 DIIS @DF-UHF iter 24: -3092.11174150871830 -2.45896e-03 2.14401e-04 DIIS @DF-UHF iter 25: -3092.11192690920006 -1.85400e-04 1.02362e-04 DIIS @DF-UHF iter 26: -3092.11204386611644 -1.16957e-04 7.52346e-05 DIIS @DF-UHF iter 27: -3092.11212629114561 -8.24250e-05 9.85129e-05 DIIS @DF-UHF iter 28: -3092.11218892667694 -6.26355e-05 8.93070e-05 DIIS @DF-UHF iter 29: -3092.11222024988274 -3.13232e-05 8.67292e-05 DIIS @DF-UHF iter 30: -3092.11222878465423 -8.53477e-06 5.25423e-05 DIIS @DF-UHF iter 31: -3092.11225447306424 -2.56884e-05 3.43428e-05 DIIS @DF-UHF iter 32: -3092.11225739382007 -2.92076e-06 5.91443e-06 DIIS @DF-UHF iter 33: -3092.11225754806583 -1.54246e-07 4.73750e-06 DIIS @DF-UHF iter 34: -3092.11225771578893 -1.67723e-07 2.52293e-06 DIIS @DF-UHF iter 35: -3092.11225777125219 -5.54633e-08 2.56682e-06 DIIS @DF-UHF iter 36: -3092.11225768198165 8.92705e-08 2.45797e-06 DIIS @DF-UHF iter 37: -3092.11225758683395 9.51477e-08 2.58099e-06 DIIS @DF-UHF iter 38: -3092.11225746306854 1.23765e-07 1.82917e-06 DIIS @DF-UHF iter 39: -3092.11225739079237 7.22762e-08 1.23457e-06 DIIS @DF-UHF iter 40: -3092.11225737208633 1.87060e-08 4.81309e-07 DIIS @DF-UHF iter 41: -3092.11225737375116 -1.66483e-09 3.28819e-07 DIIS @DF-UHF iter 42: -3092.11225737468612 -9.34961e-10 2.21619e-07 DIIS @DF-UHF iter 43: -3092.11225737493123 -2.45109e-10 6.91485e-08 DIIS @DF-UHF iter 44: -3092.11225737496170 -3.04681e-11 3.19586e-08 DIIS @DF-UHF iter 45: -3092.11225737497307 -1.13687e-11 1.09903e-08 DIIS @DF-UHF iter 46: -3092.11225737497034 2.72848e-12 5.28860e-09 DIIS @DF-UHF iter 47: -3092.11225737496989 4.54747e-13 2.74682e-09 DIIS @DF-UHF iter 48: -3092.11225737497580 -5.91172e-12 2.37287e-09 DIIS @DF-UHF iter 49: -3092.11225737497080 5.00222e-12 2.29473e-09 DIIS @DF-UHF iter 50: -3092.11225737497261 -1.81899e-12 2.31668e-09 DIIS @DF-UHF iter 51: -3092.11225737497352 -9.09495e-13 2.21887e-09 DIIS @DF-UHF iter 52: -3092.11225737497716 -3.63798e-12 2.06704e-09 DIIS @DF-UHF iter 53: -3092.11225737497125 5.91172e-12 1.87658e-09 DIIS @DF-UHF iter 54: -3092.11225737497443 -3.18323e-12 1.82890e-09 DIIS @DF-UHF iter 55: -3092.11225737497080 3.63798e-12 1.71058e-09 DIIS @DF-UHF iter 56: -3092.11225737496989 9.09495e-13 1.65530e-09 DIIS @DF-UHF iter 57: -3092.11225737497443 -4.54747e-12 1.60278e-09 DIIS @DF-UHF iter 58: -3092.11225737496852 5.91172e-12 1.37454e-09 DIIS @DF-UHF iter 59: -3092.11225737496852 0.00000e+00 1.13747e-09 DIIS @DF-UHF iter 60: -3092.11225737497443 -5.91172e-12 9.95987e-10 DIIS @DF-UHF iter 61: -3092.11225737497807 -3.63798e-12 9.90025e-10 DIIS @DF-UHF iter 62: -3092.11225737496716 1.09139e-11 1.06157e-09 DIIS @DF-UHF iter 63: -3092.11225737497443 -7.27596e-12 8.61304e-10 DIIS @DF-UHF iter 64: -3092.11225737496670 7.73070e-12 8.50329e-10 DIIS @DF-UHF iter 65: -3092.11225737497625 -9.54969e-12 7.76577e-10 DIIS @DF-UHF iter 66: -3092.11225737497443 1.81899e-12 7.35074e-10 DIIS @DF-UHF iter 67: -3092.11225737497534 -9.09495e-13 5.78218e-10 DIIS @DF-UHF iter 68: -3092.11225737497580 -4.54747e-13 4.88812e-10 DIIS @DF-UHF iter 69: -3092.11225737497580 0.00000e+00 3.87877e-10 DIIS @DF-UHF iter 70: -3092.11225737496943 6.36646e-12 2.73302e-10 DIIS @DF-UHF iter 71: -3092.11225737497352 -4.09273e-12 1.39306e-10 DIIS @DF-UHF iter 72: -3092.11225737496989 3.63798e-12 7.76722e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.744457672E-01 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 9.244457672E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -486.885891 2A -104.145681 3A -64.897573 4A -58.085419 5A -58.083074 6A -58.080746 7A -20.477230 8A -10.543570 9A -9.890769 10A -8.016616 11A -8.003170 12A -7.999441 13A -7.471210 14A -7.465043 15A -7.454770 16A -3.200523 17A -3.198831 18A -3.190342 19A -3.182155 20A -3.180886 21A -1.256018 22A -1.213740 23A -1.033047 24A -0.622554 25A -0.591669 26A -0.577494 27A -0.560402 28A -0.486981 29A -0.476180 30A -0.452216 31A -0.326152 Alpha Virtual: 32A -0.008198 33A 0.292177 34A 0.659944 35A 0.727575 36A 0.746139 37A 0.782362 38A 0.798861 39A 0.816546 40A 0.863424 41A 0.940463 42A 1.238948 43A 1.778419 44A 1.863171 45A 2.005413 46A 2.940398 47A 24.103335 Beta Occupied: 1A -486.882990 2A -104.137223 3A -64.895319 4A -58.082026 5A -58.079463 6A -58.077202 7A -20.483250 8A -10.534576 9A -9.884512 10A -7.994376 11A -7.994217 12A -7.986253 13A -7.465922 14A -7.451821 15A -7.451530 16A -3.196577 17A -3.193845 18A -3.188337 19A -3.177657 20A -3.177123 21A -1.276435 22A -1.152005 23A -0.958536 24A -0.612555 25A -0.542545 26A -0.540349 27A -0.492663 28A -0.480862 29A -0.432022 30A -0.361148 Beta Virtual: 31A -0.144411 32A 0.045245 33A 0.289713 34A 0.677380 35A 0.754264 36A 0.765715 37A 0.800187 38A 0.825922 39A 0.836510 40A 0.892060 41A 0.950232 42A 1.238862 43A 1.774421 44A 1.860583 45A 1.979983 46A 2.931231 47A 24.112418 Final Occupation by Irrep: A DOCC [ 30 ] SOCC [ 1 ] @DF-UHF Final Energy: -3092.11225737496989 => Energetics <= Nuclear Repulsion Energy = 229.8151345255586193 One-Electron Energy = -4762.6220514299266142 Two-Electron Energy = 1440.6946595293982227 Total Energy = -3092.1122573749698859 UHF NO Occupations: HONO-2 : 29 A 1.9986754 HONO-1 : 30 A 1.9108262 HONO-0 : 31 A 1.0000000 LUNO+0 : 32 A 0.0891738 LUNO+1 : 33 A 0.0013246 LUNO+2 : 34 A 0.0003769 LUNO+3 : 35 A 0.0001028 Computation Completed //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUSE1CF0F58 Role: ORBITAL Keyword: BASIS atoms 1 entry CL line 984 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry BR line 4204 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3 entry O line 327 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 4 entry H line 36 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 4 Threads, 4768 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CL 0.206759243731 -1.911782797656 0.000120697030 34.968852682000 BR -0.012925580466 0.234033700111 -0.000076990799 78.918337600000 O -0.308493808819 2.834999364103 0.000112764147 15.994914619570 H -1.265830911388 3.014141922993 0.000051294937 1.007825032230 Running in c1 symmetry. Rotational constants: A = 19.53273 B = 0.06161 C = 0.06142 [cm^-1] Rotational constants: A = 585576.39635 B = 1846.98648 C = 1841.17917 [MHz] Nuclear repulsion = 229.815134525558619 Charge = 0 Multiplicity = 2 Electrons = 61 Nalpha = 31 Nbeta = 30 ==> Algorithm <== SCF Algorithm Type is DISK_DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: ANONYMOUSE1CF0F58 Blend: AUG-CC-PVTZ Number of shells: 58 Number of basis function: 178 Number of Cartesian functions: 208 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUSE1CF0F58 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CL line 816 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry BR line 1492 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3 entry O line 286 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4 entry H line 70 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: ANONYMOUSE1CF0F58 Role: ORBITAL Keyword: BASIS atoms 1 entry CL line 984 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2 entry BR line 4204 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 3 entry O line 327 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs atoms 4 entry H line 36 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz.gbs Reading orbitals from file 180, no projection. Computing basis projection from 3-21G to ANONYMOUSE1CF0F58 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 178 178 0 0 0 0 ------------------------------------------------------- Total 178 178 31 30 30 1 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 3576 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSE1CF0F58 AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 144 Number of basis function: 544 Number of Cartesian functions: 695 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.8441216790E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 0: -3106.65438507160343 -3.10665e+03 3.18769e-02 @DF-UHF iter 1: -3107.19994305166165 -5.45558e-01 1.79528e-03 DIIS @DF-UHF iter 2: -3107.22082090035838 -2.08778e-02 5.54695e-04 DIIS @DF-UHF iter 3: -3107.22472810534782 -3.90720e-03 1.94961e-04 DIIS @DF-UHF iter 4: -3107.22681149417531 -2.08339e-03 1.21844e-04 DIIS @DF-UHF iter 5: -3107.22888326972407 -2.07178e-03 1.55141e-04 DIIS @DF-UHF iter 6: -3107.22845383374124 4.29436e-04 1.52869e-04 DIIS @DF-UHF iter 7: -3107.22715012227536 1.30371e-03 1.00076e-04 DIIS @DF-UHF iter 8: -3107.22735752461449 -2.07402e-04 6.07322e-05 DIIS @DF-UHF iter 9: -3107.22802290214440 -6.65378e-04 4.93772e-05 DIIS @DF-UHF iter 10: -3107.22846360905396 -4.40707e-04 3.27517e-05 DIIS @DF-UHF iter 11: -3107.22872452899628 -2.60920e-04 2.04674e-05 DIIS @DF-UHF iter 12: -3107.22885245806719 -1.27929e-04 1.17206e-05 DIIS @DF-UHF iter 13: -3107.22886621792622 -1.37599e-05 3.42929e-06 DIIS @DF-UHF iter 14: -3107.22886702174492 -8.03819e-07 2.05114e-06 DIIS @DF-UHF iter 15: -3107.22886725920898 -2.37464e-07 9.93095e-07 DIIS @DF-UHF iter 16: -3107.22886734908207 -8.98731e-08 5.74510e-07 DIIS @DF-UHF iter 17: -3107.22886739470960 -4.56275e-08 3.52103e-07 DIIS @DF-UHF iter 18: -3107.22886740840841 -1.36988e-08 2.28661e-07 DIIS @DF-UHF iter 19: -3107.22886741732145 -8.91305e-09 1.29304e-07 DIIS @DF-UHF iter 20: -3107.22886742068295 -3.36149e-09 1.03061e-07 DIIS @DF-UHF iter 21: -3107.22886742301398 -2.33103e-09 9.78405e-08 DIIS @DF-UHF iter 22: -3107.22886742432911 -1.31513e-09 9.86200e-08 DIIS @DF-UHF iter 23: -3107.22886742283890 1.49021e-09 9.71654e-08 DIIS @DF-UHF iter 24: -3107.22886741816228 4.67662e-09 9.07715e-08 DIIS @DF-UHF iter 25: -3107.22886740996046 8.20182e-09 7.62832e-08 DIIS @DF-UHF iter 26: -3107.22886740367903 6.28143e-09 6.26555e-08 DIIS @DF-UHF iter 27: -3107.22886740260674 1.07229e-09 6.83504e-08 DIIS @DF-UHF iter 28: -3107.22886740213562 4.71118e-10 5.72019e-08 DIIS @DF-UHF iter 29: -3107.22886740125023 8.85393e-10 4.85353e-08 DIIS @DF-UHF iter 30: -3107.22886740098147 2.68756e-10 3.92437e-08 DIIS @DF-UHF iter 31: -3107.22886740100648 -2.50111e-11 3.22911e-08 DIIS @DF-UHF iter 32: -3107.22886740129888 -2.92403e-10 2.36927e-08 DIIS @DF-UHF iter 33: -3107.22886740148533 -1.86446e-10 1.59741e-08 DIIS @DF-UHF iter 34: -3107.22886740159583 -1.10504e-10 1.06126e-08 DIIS @DF-UHF iter 35: -3107.22886740162903 -3.31966e-11 9.59423e-09 DIIS @DF-UHF iter 36: -3107.22886740164631 -1.72804e-11 8.29917e-09 DIIS @DF-UHF iter 37: -3107.22886740168906 -4.27463e-11 6.99567e-09 DIIS @DF-UHF iter 38: -3107.22886740172271 -3.36513e-11 5.72821e-09 DIIS @DF-UHF iter 39: -3107.22886740173362 -1.09139e-11 5.01384e-09 DIIS @DF-UHF iter 40: -3107.22886740172908 4.54747e-12 3.68770e-09 DIIS @DF-UHF iter 41: -3107.22886740172544 3.63798e-12 2.70951e-09 DIIS @DF-UHF iter 42: -3107.22886740171498 1.04592e-11 2.01728e-09 DIIS @DF-UHF iter 43: -3107.22886740171180 3.18323e-12 1.57866e-09 DIIS @DF-UHF iter 44: -3107.22886740171089 9.09495e-13 1.71312e-09 DIIS @DF-UHF iter 45: -3107.22886740171043 4.54747e-13 1.37543e-09 DIIS @DF-UHF iter 46: -3107.22886740171361 -3.18323e-12 8.52765e-10 DIIS @DF-UHF iter 47: -3107.22886740171361 0.00000e+00 5.33709e-10 DIIS @DF-UHF iter 48: -3107.22886740171452 -9.09495e-13 3.10358e-10 DIIS @DF-UHF iter 49: -3107.22886740171180 2.72848e-12 2.25494e-10 DIIS @DF-UHF iter 50: -3107.22886740171043 1.36424e-12 1.25097e-10 DIIS @DF-UHF iter 51: -3107.22886740170907 1.36424e-12 7.58347e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 8.188130284E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 8.318813028E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -490.198797 2A -104.920533 3A -65.333525 4A -58.691644 5A -58.688350 6A -58.685312 7A -20.516026 8A -10.643280 9A -10.006350 10A -8.114323 11A -8.109109 12A -8.106047 13A -7.621666 14A -7.612924 15A -7.601633 16A -3.363455 17A -3.362169 18A -3.348591 19A -3.346539 20A -3.342794 21A -1.238785 22A -1.204216 23A -1.072494 24A -0.642705 25A -0.634186 26A -0.595577 27A -0.557211 28A -0.518307 29A -0.490323 30A -0.426029 31A -0.344268 Alpha Virtual: 32A -0.027441 33A 0.037122 34A 0.063788 35A 0.081633 36A 0.085721 37A 0.100529 38A 0.122519 39A 0.126589 40A 0.141520 41A 0.181243 42A 0.203815 43A 0.204034 44A 0.210452 45A 0.221946 46A 0.243500 47A 0.252492 48A 0.283860 49A 0.288906 50A 0.308508 51A 0.347344 52A 0.362874 53A 0.364832 54A 0.378937 55A 0.385434 56A 0.430825 57A 0.448876 58A 0.456273 59A 0.468515 60A 0.470401 61A 0.491956 62A 0.573797 63A 0.654964 64A 0.663210 65A 0.664449 66A 0.668627 67A 0.703403 68A 0.705806 69A 0.720612 70A 0.744515 71A 0.774217 72A 0.796902 73A 0.803537 74A 0.832165 75A 0.843852 76A 0.859451 77A 0.862149 78A 0.864797 79A 0.874630 80A 0.875373 81A 0.905970 82A 0.906718 83A 0.925049 84A 0.937175 85A 0.972302 86A 0.994408 87A 1.006206 88A 1.041900 89A 1.051480 90A 1.054909 91A 1.094017 92A 1.094244 93A 1.139583 94A 1.157576 95A 1.158492 96A 1.240056 97A 1.304942 98A 1.324326 99A 1.333556 100A 1.354312 101A 1.441015 102A 1.515883 103A 1.575478 104A 1.588400 105A 1.599946 106A 1.657700 107A 1.774490 108A 1.857086 109A 2.022617 110A 2.024449 111A 2.114930 112A 2.132234 113A 2.153292 114A 2.155074 115A 2.171568 116A 2.180634 117A 2.184474 118A 2.237739 119A 2.245203 120A 2.251693 121A 2.308584 122A 2.333254 123A 2.334878 124A 2.384897 125A 2.388465 126A 2.405143 127A 2.443725 128A 2.472728 129A 2.473211 130A 2.501907 131A 2.519985 132A 2.561776 133A 2.572044 134A 2.585650 135A 2.598548 136A 2.657492 137A 2.688785 138A 2.760122 139A 2.780994 140A 2.782005 141A 2.821135 142A 2.859461 143A 2.895014 144A 3.004895 145A 3.004980 146A 3.054523 147A 3.056314 148A 3.127704 149A 3.187984 150A 3.188155 151A 3.610499 152A 3.738135 153A 4.144632 154A 4.153398 155A 4.231483 156A 4.259445 157A 4.407085 158A 4.498031 159A 4.598284 160A 4.788743 161A 5.243346 162A 5.384848 163A 5.446034 164A 6.317934 165A 6.486899 166A 6.672580 167A 6.714486 168A 6.747849 169A 6.818803 170A 7.214784 171A 7.224446 172A 7.283316 173A 7.293578 174A 7.355730 175A 7.404362 176A 7.512521 177A 7.866061 178A 13.183847 Beta Occupied: 1A -490.195052 2A -104.915799 3A -65.331325 4A -58.687191 5A -58.684137 6A -58.681603 7A -20.520652 8A -10.638346 9A -9.998771 10A -8.103361 11A -8.103141 12A -8.098244 13A -7.611567 14A -7.599429 15A -7.596245 16A -3.357135 17A -3.355337 18A -3.347823 19A -3.339588 20A -3.338641 21A -1.220825 22A -1.188178 23A -0.997262 24A -0.613280 25A -0.583855 26A -0.556886 27A -0.519590 28A -0.477688 29A -0.431022 30A -0.370435 Beta Virtual: 31A -0.141642 32A 0.001731 33A 0.037906 34A 0.067832 35A 0.085099 36A 0.086044 37A 0.103425 38A 0.125248 39A 0.127024 40A 0.142720 41A 0.182078 42A 0.208465 43A 0.215144 44A 0.217826 45A 0.222877 46A 0.244457 47A 0.267911 48A 0.288659 49A 0.290914 50A 0.309049 51A 0.353787 52A 0.370368 53A 0.371163 54A 0.387622 55A 0.399565 56A 0.437206 57A 0.454864 58A 0.472297 59A 0.473899 60A 0.479988 61A 0.505104 62A 0.576257 63A 0.667584 64A 0.667696 65A 0.703940 66A 0.704195 67A 0.707107 68A 0.716145 69A 0.730329 70A 0.755890 71A 0.775683 72A 0.800177 73A 0.808914 74A 0.837928 75A 0.846344 76A 0.867415 77A 0.873339 78A 0.877083 79A 0.885848 80A 0.887946 81A 0.913865 82A 0.915978 83A 0.934268 84A 0.957433 85A 0.973841 86A 0.996782 87A 1.019516 88A 1.045784 89A 1.053862 90A 1.058067 91A 1.094970 92A 1.101079 93A 1.143796 94A 1.160982 95A 1.162133 96A 1.246402 97A 1.309113 98A 1.330932 99A 1.339853 100A 1.367049 101A 1.447547 102A 1.521227 103A 1.578902 104A 1.601783 105A 1.602568 106A 1.661399 107A 1.779707 108A 1.859315 109A 2.026798 110A 2.059243 111A 2.120802 112A 2.141553 113A 2.172729 114A 2.187506 115A 2.188485 116A 2.206775 117A 2.209944 118A 2.253319 119A 2.258824 120A 2.270835 121A 2.309299 122A 2.334465 123A 2.335227 124A 2.383828 125A 2.397257 126A 2.413763 127A 2.444038 128A 2.480504 129A 2.481049 130A 2.509383 131A 2.523497 132A 2.568432 133A 2.574111 134A 2.598632 135A 2.600931 136A 2.662409 137A 2.692059 138A 2.765734 139A 2.784993 140A 2.792257 141A 2.822169 142A 2.858955 143A 2.892794 144A 3.013332 145A 3.013376 146A 3.063786 147A 3.065709 148A 3.138053 149A 3.195245 150A 3.200917 151A 3.618221 152A 3.739799 153A 4.144488 154A 4.158815 155A 4.229266 156A 4.261581 157A 4.407394 158A 4.496665 159A 4.598129 160A 4.785993 161A 5.241130 162A 5.384037 163A 5.441591 164A 6.315680 165A 6.492344 166A 6.668503 167A 6.711973 168A 6.742900 169A 6.813074 170A 7.207871 171A 7.218793 172A 7.281977 173A 7.290216 174A 7.352310 175A 7.393536 176A 7.510953 177A 7.862729 178A 13.180522 Final Occupation by Irrep: A DOCC [ 30 ] SOCC [ 1 ] @DF-UHF Final Energy: -3107.22886740170907 => Energetics <= Nuclear Repulsion Energy = 229.8151345255586193 One-Electron Energy = -4776.2884292496801208 Two-Electron Energy = 1439.2444273224127755 Total Energy = -3107.2288674017090671 UHF NO Occupations: HONO-2 : 29 A 1.9966928 HONO-1 : 30 A 1.9647954 HONO-0 : 31 A 1.0000000 LUNO+0 : 32 A 0.0352046 LUNO+1 : 33 A 0.0033072 LUNO+2 : 34 A 0.0016127 LUNO+3 : 35 A 0.0004418 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: -1.2685 Y: 2.6173 Z: 0.0006 Electronic Dipole Moment: [e a0] X: 0.9750 Y: -4.4612 Z: -0.0008 Dipole Moment: [e a0] X: -0.2935 Y: -1.8439 Z: -0.0002 Total: 1.8671 Dipole Moment: [D] X: -0.7460 Y: -4.6867 Z: -0.0005 Total: 4.7457 *** tstop() called on prasanta88 at Sat Feb 22 12:05:41 2020 Module time: user time = 113.55 seconds = 1.89 minutes system time = 2.14 seconds = 0.04 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 2734.33 seconds = 45.57 minutes system time = 304.36 seconds = 5.07 minutes total time = 1122 seconds = 18.70 minutes Constructing Basis Sets for DFOCC... => Loading Basis Set <= Name: (ANONYMOUSE1CF0F58 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CL line 816 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2 entry BR line 1492 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 3 entry O line 286 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4 entry H line 70 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: (ANONYMOUSE1CF0F58 AUX) Role: RIFIT Keyword: DF_BASIS_CC atoms 1 entry CL line 742 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2 entry BR line 1248 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 3 entry O line 264 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 4 entry H line 30 file /home/prasanta/miniconda/share/psi4/basis/aug-cc-pvtz-ri.gbs *** tstart() called on prasanta88 *** at Sat Feb 22 12:05:42 2020 Module DFOCC Options: ---------------------------------------------------------------------------- ACTIVE => (empty) ! BASIS_RELATIVISTIC => (empty) ! BENCH => (empty) ! CC_DIIS_MAX_VECS => (empty) ! CC_DIIS_MIN_VECS => (empty) ! CC_LAMBDA => (empty) ! CC_MAXITER => (empty) ! CC_TYPE => (empty) ! CHOLESKY => (empty) ! CHOLESKY_TOLERANCE => (empty) ! CI_TYPE => (empty) ! COMPUT_S2 => (empty) ! CUBEPROP_BASIS_FUNCTIONS => (empty) ! CUBEPROP_FILEPATH => (empty) ! CUBEPROP_ISOCONTOUR_THRESHOLD => (empty) ! CUBEPROP_ORBITALS => (empty) ! CUBEPROP_TASKS => (empty) ! CUBIC_BASIS_TOLERANCE => (empty) ! CUBIC_BLOCK_MAX_POINTS => (empty) ! CUBIC_GRID_OVERAGE => (empty) ! CUBIC_GRID_SPACING => (empty) ! CUTOFF => (empty) ! DEBUG => (empty) ! DERTYPE => FIRST ! DF_BASIS_CC => (empty) ! DIE_IF_NOT_CONVERGED => (empty) ! DKH_ORDER => (empty) ! DOCC => (empty) ! DO_DIIS => (empty) ! DO_LEVEL_SHIFT => (empty) ! DO_SCS => FALSE ! DO_SOS => FALSE ! E3_SCALE => (empty) ! EKT_IP => (empty) ! EXTERNAL_POTENTIAL_SYMMETRY => (empty) ! E_CONVERGENCE => 1e-08 ! FREEZE_CORE => TRUE ! FROZEN_DOCC => (empty) ! FROZEN_UOCC => (empty) ! HESS_TYPE => (empty) ! INTEGRAL_CUTOFF => (empty) ! INTEGRAL_PACKAGE => (empty) ! LEVEL_SHIFT => (empty) ! LINEQ_SOLVER => (empty) ! LITERAL_CFOUR => (empty) ! MAT_NUM_COLUMN_PRINT => (empty) ! MAX_MOGRAD_CONVERGENCE => (empty) ! MOLDEN_WITH_VIRTUAL => (empty) ! MOLDEN_WRITE => (empty) ! MO_DIIS_NUM_VECS => (empty) ! MO_MAXITER => 150 ! MO_STEP_MAX => (empty) ! MP2_AMP_TYPE => (empty) ! MP2_OS_SCALE => (empty) ! MP2_SOS_SCALE => (empty) ! MP2_SOS_SCALE2 => (empty) ! MP2_SS_SCALE => (empty) ! MP2_TYPE => DF ! MP_TYPE => (empty) ! NAT_ORBS => (empty) ! NUM_FROZEN_DOCC => (empty) ! NUM_FROZEN_UOCC => (empty) ! NUM_GPUS => (empty) ! OCC_ORBS_PRINT => (empty) ! OEPROP => (empty) ! OO_SCALE => (empty) ! OPT_METHOD => (empty) ! ORB_OPT => TRUE ! ORB_RESP_SOLVER => (empty) ! ORTH_TYPE => (empty) ! PCG_BETA_TYPE => (empty) ! PCG_CONVERGENCE => (empty) ! PCG_MAXITER => (empty) ! PCM => (empty) ! PPL_TYPE => (empty) ! PRINT => (empty) ! PRINT_NOONS => (empty) ! PROPERTIES => (empty) ! PROPERTIES_ORIGIN => (empty) ! PUREAM => (empty) ! QCHF => (empty) ! QC_MODULE => (empty) ! RAS1 => (empty) ! RAS2 => (empty) ! RAS3 => (empty) ! RAS4 => (empty) ! READ_SCF_3INDEX => (empty) ! REGULARIZATION => (empty) ! REG_PARAM => (empty) ! RELATIVISTIC => (empty) ! RESTRICTED_DOCC => (empty) ! RESTRICTED_UOCC => (empty) ! RMS_MOGRAD_CONVERGENCE => (empty) ! R_CONVERGENCE => (empty) ! SCF_TYPE => DISK_DF ! SCS_TYPE => (empty) ! SOCC => (empty) ! SOS_TYPE => (empty) ! TRIPLES_IABC_TYPE => (empty) ! WFN => (empty) ! WFN_TYPE => DF-OMP2 ! WRITER_FILE_LABEL => (empty) ! ============================================================================== ============================================================================== ============================================================================== DF-OMP2 (DF-OO-MP2) Program Written by Ugur Bozkaya Latest Revision September 9, 2017 ============================================================================== ============================================================================== ============================================================================== RMS orbital gradient is changed to : 2.51e-06 MAX orbital gradient is changed to : 1.05e-04 MO Hessian type is changed to 'APPROX_DIAG' MO spaces... FC AOCC BOCC AVIR BVIR FV ------------------------------------------ 15 16 15 147 148 0 Reading DF integrals from disk ... Number of basis functions in the DF-HF basis: 544 Number of basis functions in the DF-CC basis: 490 Available memory : 4768.37 MB Minimum required memory for amplitudes: 126.62 MB Computing DF-MP2 energy using SCF MOs (Canonical DF-MP2)... ======================================================================= Nuclear Repulsion Energy (a.u.) : 229.81513452555862 DF-HF Energy (a.u.) : -3107.22886740170907 REF Energy (a.u.) : -3107.22886740170907 Alpha-Alpha Contribution (a.u.) : -0.10115224584741 Alpha-Beta Contribution (a.u.) : -0.53469643564428 Beta-Beta Contribution (a.u.) : -0.09363793309515 Scaled_SS Correlation Energy (a.u.): -0.06493005964752 Scaled_OS Correlation Energy (a.u.): -0.64163572277314 DF-SCS-MP2 Total Energy (a.u.) : -3107.93543318412958 DF-SOS-MP2 Total Energy (a.u.) : -3107.92397276804650 DF-SCSN-MP2 Total Energy (a.u.) : -3107.57169811664789 DF-MP2 Correlation Energy (a.u.) : -0.72948661458684 DF-MP2 Total Energy (a.u.) : -3107.95835401629574 ======================================================================= Number of alpha independent-pairs:4797 Number of beta independent-pairs :4665 ============================================================================== ================ Performing DF-OMP2 iterations... ============================ ============================================================================== Minimizing DF-MP2-L Functional ------------------------------ Iter E_total DE RMS MO Grad MAX MO Grad RMS T2 ---- --------------- ---------- ----------- ----------- ---------- 1 -3107.9797390467 -2.14e-02 1.73e-03 6.82e-02 8.07e-06 2 -3107.9882823440 -8.54e-03 1.36e-03 6.01e-02 3.95e-06 3 -3107.9935835198 -5.30e-03 1.16e-03 5.35e-02 7.60e-07 4 -3107.9972455348 -3.66e-03 1.00e-03 4.49e-02 7.67e-06 5 -3107.9999071962 -2.66e-03 8.82e-04 3.83e-02 2.30e-06 6 -3108.0058649561 -5.96e-03 6.33e-04 2.82e-02 7.42e-06 7 -3108.0070883316 -1.22e-03 6.24e-04 2.85e-02 1.90e-07 8 -3108.0084965395 -1.41e-03 5.30e-04 2.51e-02 3.09e-07 9 -3108.0107429858 -2.25e-03 5.86e-04 1.84e-02 6.58e-07 10 -3108.0117628323 -1.02e-03 7.81e-04 2.30e-02 3.46e-06 11 -3108.0121219392 -3.59e-04 9.47e-04 2.59e-02 3.29e-07 12 -3108.0119837251 1.38e-04 1.03e-03 2.60e-02 6.79e-07 13 -3108.0118689125 1.15e-04 1.07e-03 2.70e-02 9.65e-07 14 -3108.0119078890 -3.90e-05 1.06e-03 2.68e-02 3.95e-08 15 -3108.0122632457 -3.55e-04 9.80e-04 2.49e-02 4.81e-07 16 -3108.0132658205 -1.00e-03 7.65e-04 2.09e-02 2.02e-06 17 -3108.0147212201 -1.46e-03 4.66e-04 1.64e-02 1.14e-05 18 -3108.0151306025 -4.09e-04 5.95e-04 2.01e-02 1.45e-07 19 -3108.0154010753 -2.70e-04 7.27e-04 2.33e-02 2.34e-06 20 -3108.0155135748 -1.12e-04 8.19e-04 2.57e-02 1.69e-06 21 -3108.0155850890 -7.15e-05 8.66e-04 2.63e-02 2.41e-06 22 -3108.0157055792 -1.20e-04 8.79e-04 2.64e-02 1.54e-07 23 -3108.0156186668 8.69e-05 9.05e-04 2.47e-02 6.96e-07 24 -3108.0156729618 -5.43e-05 8.78e-04 2.33e-02 8.39e-08 25 -3108.0160019100 -3.29e-04 7.78e-04 2.38e-02 1.78e-06 26 -3108.0169086511 -9.07e-04 5.85e-04 2.49e-02 1.36e-07 27 -3108.0177682770 -8.60e-04 4.83e-04 2.40e-02 1.81e-07 28 -3108.0187020204 -9.34e-04 6.09e-04 2.19e-02 7.35e-06 29 -3108.0201916534 -1.49e-03 9.37e-04 2.83e-02 1.79e-06 30 -3108.0211208137 -9.29e-04 1.32e-03 4.07e-02 4.63e-07 31 -3108.0215257974 -4.05e-04 1.49e-03 4.58e-02 6.58e-06 32 -3108.0219195939 -3.94e-04 1.78e-03 5.48e-02 1.01e-05 33 -3108.0215544962 3.65e-04 1.89e-03 5.84e-02 1.40e-07 34 -3108.0216893026 -1.35e-04 1.92e-03 5.96e-02 4.08e-07 35 -3108.0224446328 -7.55e-04 1.92e-03 6.13e-02 4.53e-08 36 -3108.0229252719 -4.81e-04 1.89e-03 6.37e-02 4.08e-07 37 -3108.0242735883 -1.35e-03 1.83e-03 6.56e-02 1.08e-06 38 -3108.0296158620 -5.34e-03 1.76e-03 7.47e-02 5.21e-06 39 -3108.0364151635 -6.80e-03 2.04e-03 9.10e-02 3.17e-05 40 -3108.0255402143 1.09e-02 2.08e-03 7.52e-02 3.20e-06 41 -3108.0284442632 -2.90e-03 1.89e-03 7.43e-02 1.52e-07 42 -3108.0278711525 5.73e-04 1.95e-03 7.28e-02 3.48e-08 43 -3108.0276544933 2.17e-04 1.94e-03 7.16e-02 6.66e-08 44 -3108.0277972042 -1.43e-04 1.93e-03 7.08e-02 4.09e-08 45 -3108.0336945477 -5.90e-03 1.95e-03 7.95e-02 1.41e-06 46 -3108.0401008024 -6.41e-03 2.35e-03 9.76e-02 2.99e-05 47 -3108.0086720757 3.14e-02 3.38e-03 7.04e-02 2.42e-05 48 -3108.0199428917 -1.13e-02 2.35e-03 5.67e-02 2.30e-06 49 -3108.0242416201 -4.30e-03 2.16e-03 5.71e-02 3.60e-06 50 -3108.0294666176 -5.22e-03 2.13e-03 5.95e-02 4.77e-06 51 -3108.0386535205 -9.19e-03 2.40e-03 7.06e-02 5.62e-06 52 -3108.0415584444 -2.90e-03 2.67e-03 8.18e-02 1.54e-05 53 -3108.0328435406 8.71e-03 2.42e-03 7.60e-02 2.24e-06 54 -3108.0133570820 1.95e-02 3.04e-03 6.60e-02 6.69e-05 55 -3108.0334415812 -2.01e-02 1.99e-03 6.13e-02 1.33e-05 56 -3108.0417349061 -8.29e-03 2.47e-03 7.83e-02 7.90e-06 57 -3108.0440242474 -2.29e-03 2.82e-03 9.04e-02 1.42e-05 58 -3108.0325666758 1.15e-02 2.58e-03 7.29e-02 2.36e-06 59 -3108.0349203004 -2.35e-03 2.44e-03 7.05e-02 1.00e-06 60 -3108.0361150986 -1.19e-03 2.47e-03 7.12e-02 4.42e-07 61 -3108.0217917397 1.43e-02 2.65e-03 6.10e-02 1.17e-05 62 -3108.0436522735 -2.19e-02 2.47e-03 7.57e-02 7.56e-05 63 -3108.0527002985 -9.05e-03 3.68e-03 1.05e-01 3.00e-07 64 -3108.0189408617 3.38e-02 4.16e-03 1.10e-01 1.97e-05 65 -3108.0181963937 7.44e-04 3.73e-03 1.01e-01 2.12e-05 66 -3108.0181339326 6.25e-05 3.58e-03 9.74e-02 6.99e-07 67 -3108.0171977691 9.36e-04 3.39e-03 9.07e-02 7.15e-06 68 -3108.0313725656 -1.42e-02 2.37e-03 5.75e-02 1.10e-05 69 -3108.0357232566 -4.35e-03 2.18e-03 6.84e-02 1.92e-05 70 -3108.0466286221 -1.09e-02 3.16e-03 1.00e-01 6.06e-06 71 -3108.0398928655 6.74e-03 2.86e-03 7.79e-02 1.35e-06 72 -3108.0384267231 1.47e-03 2.71e-03 7.53e-02 7.45e-06 73 -3108.0381242455 3.02e-04 2.63e-03 7.42e-02 3.94e-07 74 -3108.0253663209 1.28e-02 2.35e-03 6.82e-02 1.13e-05 75 -3108.0153481773 1.00e-02 2.80e-03 6.44e-02 9.93e-06 76 -3108.0108262295 4.52e-03 2.88e-03 6.85e-02 1.75e-05 77 -3108.0121233032 -1.30e-03 2.48e-03 6.94e-02 1.91e-06 78 -3108.0112411662 8.82e-04 2.17e-03 7.89e-02 1.89e-07 79 -3108.0018030281 9.44e-03 2.45e-03 9.93e-02 2.29e-05 80 -3108.0363409625 -3.45e-02 1.62e-03 6.70e-02 2.26e-06 81 -3108.2375969305 -2.01e-01 2.95e-02 6.41e-01 4.75e-04 82 -3108.0623007705 1.75e-01 8.34e-03 2.25e-01 2.38e-05 83 -3108.0472024402 1.51e-02 5.25e-03 1.68e-01 7.76e-07 84 -3108.0378947812 9.31e-03 3.36e-03 1.03e-01 7.66e-06 85 -3108.0484175829 -1.05e-02 3.82e-03 1.04e-01 3.30e-05 86 -3108.0196182725 2.88e-02 6.11e-03 1.67e-01 5.45e-05 87 -3108.0443161601 -2.47e-02 2.27e-02 5.86e-01 3.21e-04 88 -3108.3756612046 -3.31e-01 2.24e-01 6.95e+00 7.88e-04 89 -3107.9602505369 4.15e-01 7.88e-03 2.27e-01 1.05e-03 90 -3108.0283707520 -6.81e-02 7.27e-03 2.21e-01 1.33e-05 91 -3108.0712463378 -4.29e-02 2.01e-02 4.70e-01 1.75e-04 92 -3108.1395412981 -6.83e-02 3.14e-02 7.24e-01 1.20e-06 93 -3106.6210183647 1.52e+00 1.43e+02 4.58e+03 1.37e-02 94 -3000.7577316990 1.06e+02 2.33e+03 1.11e+05 8.35e-02 Traceback (most recent call last): File "/home/prasanta/miniconda/bin/psi4", line 287, in exec(content) File "", line 55, in File "/home/prasanta/miniconda/lib//python3.7/site-packages/psi4/driver/driver.py", line 1052, in optimize G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs) File "/home/prasanta/miniconda/lib//python3.7/site-packages/psi4/driver/driver.py", line 691, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/home/prasanta/miniconda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 253, in select_omp2_gradient return func(name, **kwargs) File "/home/prasanta/miniconda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1682, in run_dfocc_gradient dfocc_wfn = core.dfocc(ref_wfn) RuntimeError: Fatal Error: DF-OCC iterations are diverging Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/dfocc/occ_iterations.cc on line: 284 The most recent 5 function calls were: Printing out the relevant lines from the Psithon --> Python processed input file: core.set_global_option("GEOM_MAXITER", 250) core.set_global_option("G_CONVERGENCE", "GAU_TIGHT") core.set_global_option("OPT_COORDINATES", "both") core.set_global_option("PRINT_TRAJECTORY_XYZ_FILE", "true") core.set_global_option("FINAL_GEOM_WRITE", "true") --> optimize('OMP2', set_dft_functional='bhandhlyp') Psi4 stopped on: Saturday, 22 February 2020 12:35PM Psi4 wall time for execution: 0:48:44.96 *** Psi4 encountered an error. 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