----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3a1.dev234 Git: Rev {master} 538b41e dirty 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, and R. A. Shaw ----------------------------------------------------------------------- Psi4 started on: Wednesday, 24 April 2019 05:50AM Process ID: 13803 Host: john-Precision-T5600 PSIDATADIR: /home/john/psi4/share/psi4 Memory: 500.0 MiB Threads: 30 ==> Input File <== -------------------------------------------------------------------------- molecule water_water { 0 1 O -1.478998795354 -0.052839545458 0.005102811541 H -1.833481358066 0.836940113830 -0.016170713458 H -0.520967139608 0.065783864884 -0.000246507515 -- 0 1 O 1.407306450244 0.049995986940 -0.004848420469 H 1.748173821752 -0.409838411044 0.765769338201 H 1.744084218674 -0.447756230480 -0.753389488157 } set basis aug-cc-pVTZ set opt_coordinates both set geom_maxiter 2000 set disp_size 0.001 set g_convergence interfrag_tight memory 100000mb # set molden_write true optimize('mp2', molecule=water_water) set freeze_core true energy('mp2', bsse_type='cp', molecule=water_water) print("CP Corrected MP2 Binding Energy") print("CP_Corrected_2_Body_Interaction_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('cp-corrected 2-body interaction energy'))) energy('sapt2+(3)dmp2') print("SAPT2+(3)dmp2 Binding Energy") print("SAPT_Disp_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt disp energy'))) print("SAPT_Elst_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt elst energy'))) print("SAPT_Exch_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt exch energy'))) print("SAPT_Ind_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt ind energy'))) print("SAPT_Total_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt total energy'))) energy('sapt2+(3)-ct') print("SAPT2+(3) Charge Transfer Estimate|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt ct energy'))) set t 298.15 energy, wavefunction = frequencies('MP2', molecule=water_water, return_wfn=True, dertype=1) electronic_energy = psi_hartree2kcalmol*(get_variable('enthalpy')-get_variable('enthalpy correction')) entropy = psi_hartree2kcalmol * (get_variable('enthalpy correction') - get_variable('gibbs free energy correction')) / get_global_option('t') print("Thermodynamic Analysis at 298.15K") print("Electronic_Energy|{}|kcal/mol".format(electronic_energy)) print("Zero_Point_Vibrational_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('zpve'))) print("Enthalpy_Correction|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('enthalpy correction'))) print("Enthalpy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('enthalpy'))) print("Thermal_Energy_Correction|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('thermal energy correction'))) print("Thermal_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('thermal energy'))) print("Gibbs_Free_Energy_Correction|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('gibbs free energy correction'))) print("Gibbs_Free_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('gibbs free energy'))) print("Entropy|{}|kcal/mol.K".format(entropy)) -------------------------------------------------------------------------- Memory set to 93.132 GiB by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:50:34 2019 SCF Algorithm Type (re)set to DF. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:50:34 2019 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.478998795354 -0.052839545458 0.005102811541 15.994914619560 H -1.833481358066 0.836940113830 -0.016170713458 1.007825032070 H -0.520967139608 0.065783864884 -0.000246507515 1.007825032070 O 1.407306450244 0.049995986940 -0.004848420469 15.994914619560 H 1.748173821752 -0.409838411044 0.765769338201 1.007825032070 H 1.744084218674 -0.447756230480 -0.753389488157 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25627 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217537.49777 B = 6509.27585 C = 6508.92464 [MHz] Nuclear repulsion = 36.757030497688653 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.3941 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2831143021E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.07331213445786 -1.52073e+02 7.33989e-02 @DF-RHF iter 1: -152.05434508243869 1.89671e-02 8.18503e-03 @DF-RHF iter 2: -152.10995926004585 -5.56142e-02 6.48620e-03 DIIS @DF-RHF iter 3: -152.12494459738826 -1.49853e-02 1.26040e-03 DIIS @DF-RHF iter 4: -152.12624293186886 -1.29833e-03 2.44509e-04 DIIS @DF-RHF iter 5: -152.12640936914983 -1.66437e-04 8.12295e-05 DIIS @DF-RHF iter 6: -152.12642010859264 -1.07394e-05 1.77705e-05 DIIS @DF-RHF iter 7: -152.12642045329846 -3.44706e-07 8.91409e-06 DIIS @DF-RHF iter 8: -152.12642051127398 -5.79755e-08 2.07218e-06 DIIS @DF-RHF iter 9: -152.12642051843724 -7.16327e-09 4.52456e-07 DIIS @DF-RHF iter 10: -152.12642051877415 -3.36911e-10 1.07412e-07 DIIS @DF-RHF iter 11: -152.12642051879169 -1.75362e-11 1.35370e-08 DIIS @DF-RHF iter 12: -152.12642051879223 -5.40012e-13 4.94142e-09 DIIS @DF-RHF iter 13: -152.12642051879257 -3.41061e-13 9.85169e-10 DIIS @DF-RHF iter 14: -152.12642051879217 3.97904e-13 2.34213e-10 DIIS @DF-RHF iter 15: -152.12642051879229 -1.13687e-13 3.31927e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592646 2A -20.534866 3A -1.380429 4A -1.321400 5A -0.742657 6A -0.694649 7A -0.614742 8A -0.558672 9A -0.530883 10A -0.480528 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142404 17A 0.164024 18A 0.169597 19A 0.177401 20A 0.186741 21A 0.215302 22A 0.218563 23A 0.234963 24A 0.244007 25A 0.270777 26A 0.272710 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371857 31A 0.372693 32A 0.413336 33A 0.414009 34A 0.440689 35A 0.443308 36A 0.456418 37A 0.486749 38A 0.580710 39A 0.593298 40A 0.610704 41A 0.671411 42A 0.706949 43A 0.718400 44A 0.729705 45A 0.753948 46A 0.777423 47A 0.785318 48A 0.796995 49A 0.828574 50A 0.831155 51A 0.860573 52A 0.893636 53A 0.906668 54A 0.933280 55A 0.945826 56A 0.961944 57A 0.968161 58A 0.972681 59A 0.988408 60A 1.000802 61A 1.019578 62A 1.024163 63A 1.036567 64A 1.053731 65A 1.071828 66A 1.126794 67A 1.155243 68A 1.186945 69A 1.188212 70A 1.233694 71A 1.239656 72A 1.247229 73A 1.293912 74A 1.308036 75A 1.395477 76A 1.430852 77A 1.490774 78A 1.513536 79A 1.563481 80A 1.571056 81A 1.638746 82A 1.650297 83A 1.710385 84A 1.728319 85A 1.816449 86A 1.828132 87A 1.951092 88A 1.997382 89A 2.061834 90A 2.095260 91A 2.135555 92A 2.263100 93A 2.310643 94A 2.317774 95A 2.328149 96A 2.416302 97A 2.448050 98A 2.463111 99A 2.478420 100A 2.493435 101A 2.506294 102A 2.509033 103A 2.567781 104A 2.614836 105A 2.667030 106A 2.688514 107A 2.752457 108A 2.753467 109A 2.780850 110A 2.823972 111A 2.858627 112A 2.910662 113A 2.932157 114A 3.011472 115A 3.014620 116A 3.024067 117A 3.750802 118A 3.788121 119A 3.789284 120A 4.032377 121A 4.083493 122A 4.088030 123A 4.191463 124A 4.233602 125A 4.242507 126A 4.256949 127A 4.286983 128A 4.311917 129A 4.341569 130A 4.413685 131A 4.417973 132A 4.476736 133A 4.481767 134A 4.482249 135A 4.502103 136A 4.558957 137A 4.606713 138A 4.733828 139A 4.749695 140A 4.850862 141A 4.890171 142A 5.042478 143A 5.114093 144A 5.174522 145A 5.181952 146A 5.241535 147A 5.285501 148A 5.320531 149A 5.361173 150A 5.436724 151A 5.598349 152A 5.650068 153A 5.744452 154A 5.773371 155A 6.242753 156A 6.373529 157A 6.515140 158A 6.569558 159A 6.791733 160A 6.792480 161A 6.928088 162A 6.993537 163A 7.164625 164A 7.174086 165A 7.284307 166A 7.309660 167A 7.312259 168A 7.334938 169A 7.359371 170A 7.369124 171A 7.394790 172A 7.443906 173A 7.468772 174A 7.545633 175A 7.598885 176A 7.741262 177A 7.932813 178A 7.936499 179A 8.019603 180A 8.091605 181A 8.890347 182A 8.921194 183A 15.870483 184A 16.998291 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642051879229 => Energetics <= Nuclear Repulsion Energy = 36.7570304976886533 One-Electron Energy = -282.8639572868814298 Two-Electron Energy = 93.9805062704004968 Total Energy = -152.1264205187922869 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0384 Z: -0.0080 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:50:38 2019 Module time: user time = 52.00 seconds = 0.87 minutes system time = 3.27 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 52.00 seconds = 0.87 minutes system time = 3.27 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 10 10 174 174 0 -------------------------------------------------------- DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.478998795354 -0.052839545458 0.005102811541 15.994914619560 H -1.833481358066 0.836940113830 -0.016170713458 1.007825032070 H -0.520967139608 0.065783864884 -0.000246507515 1.007825032070 O 1.407306450244 0.049995986940 -0.004848420469 15.994914619560 H 1.748173821752 -0.409838411044 0.765769338201 1.007825032070 H 1.744084218674 -0.447756230480 -0.753389488157 1.007825032070 Nuclear repulsion = 36.757030497688653 Reference energy = -152.126420518792287 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.3941 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 5.124E-02 CGR 2 0 1 2.099E-02 CGR 3 0 1 3.318E-03 CGR 4 0 1 5.184E-04 CGR 5 0 1 1.625E-04 CGR 6 0 1 6.274E-05 CGR 7 0 1 1.285E-05 CGR 8 0 1 1.559E-06 CGR 9 1 0 4.327E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264205187922869 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1382671490212243 [Eh] Opposite-Spin Energy = -0.4324726920174431 [Eh] Correlation Energy = -0.5707398410386675 [Eh] Total Energy = -152.6971603598309457 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0460890496737414 [Eh] SCS Opposite-Spin Energy = -0.5189672304209317 [Eh] SCS Correlation Energy = -0.5650562800946732 [Eh] SCS Total Energy = -152.6914767988869528 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000006883390 -0.000004873814 0.000000012731 2 -0.000003230048 0.000004956354 -0.000000146326 3 0.000010080773 0.000000174399 0.000000089997 4 -0.000018434089 0.000023880255 -0.000000574098 5 0.000009427054 -0.000011855697 0.000009909374 6 0.000009039702 -0.000012281496 -0.000009291678 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:50:50 2019 Module time: user time = 179.88 seconds = 3.00 minutes system time = 10.61 seconds = 0.18 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 179.88 seconds = 3.00 minutes system time = 10.61 seconds = 0.18 minutes total time = 16 seconds = 0.27 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 3 Detected frag 2 with atoms: 4 5 6 Unifying fragments since fragment_mode == SINGLE Increasing scaling to 2.200 to connect fragments. Connecting fragments 1 and 2 ---Fragment 1 Bond Connectivity--- 1 : 2 3 2 : 1 3 : 1 4 4 : 3 5 6 5 : 4 6 : 4 ---Fragment 1 Geometry and Gradient--- O -2.7949026741 -0.0998522699 0.0096429163 H -3.4647776365 1.5815876048 -0.0305582198 H -0.9844852181 0.1243134886 -0.0004658317 O 2.6594237760 0.0944787231 -0.0091621869 H 3.3035697558 -0.7744823556 1.4470943302 H 3.2958415260 -0.8461366499 -1.4236998040 -0.0000068834 -0.0000048738 0.0000000127 -0.0000032300 0.0000049564 -0.0000001463 0.0000100808 0.0000001744 0.0000000900 -0.0000184341 0.0000238803 -0.0000005741 0.0000094271 -0.0000118557 0.0000099094 0.0000090397 -0.0000122815 -0.0000092917 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - H(3,4) = 3.644042 1.928344 R(1,2) = 1.810411 0.958028 R(1,3) = 1.824271 0.965363 R(4,5) = 1.814029 0.959943 R(4,6) = 1.814029 0.959943 B(1,3,4) = 3.010176 172.470356 B(2,1,3) = 1.826529 104.652375 B(3,4,5) = 1.935941 110.921257 B(3,4,6) = 1.935770 110.911439 B(5,4,6) = 1.826601 104.656515 D(1,3,4,5) = -1.011722 -57.967396 D(1,3,4,6) = 1.010281 57.884842 D(2,1,3,4) = -3.140902 -179.960443 R(1,X) = -2.794903 -1.478999 R(1,Y) = -0.099852 -0.052840 R(1,Z) = 0.009643 0.005103 R(2,X) = -3.464778 -1.833481 R(2,Y) = 1.581588 0.836940 R(2,Z) = -0.030558 -0.016171 R(3,X) = -0.984485 -0.520967 R(3,Y) = 0.124313 0.065784 R(3,Z) = -0.000466 -0.000247 R(4,X) = 2.659424 1.407306 R(4,Y) = 0.094479 0.049996 R(4,Z) = -0.009162 -0.004848 R(5,X) = 3.303570 1.748174 R(5,Y) = -0.774482 -0.409838 R(5,Z) = 1.447094 0.765769 R(6,X) = 3.295842 1.744084 R(6,Y) = -0.846137 -0.447756 R(6,Z) = -1.423700 -0.753389 Current energy : -152.6971603598 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 0.00009 Projected energy change by RFO approximation: -0.0000000020 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 H(3,4) = 1.928344 0.000035 0.000014 1.928357 2 R(1,2) = 0.958028 -0.000024 -0.000005 0.958024 3 R(1,3) = 0.965363 -0.000037 -0.000008 0.965354 4 R(4,5) = 0.959943 -0.000085 -0.000015 0.959927 5 R(4,6) = 0.959943 -0.000085 -0.000015 0.959928 6 B(1,3,4) = 172.470356 -0.000000 -0.000332 172.470024 7 B(2,1,3) = 104.652375 0.000000 -0.000085 104.652291 8 B(3,4,5) = 110.921257 -0.000000 -0.000416 110.920841 9 B(3,4,6) = 110.911439 -0.000000 -0.000349 110.911090 10 B(5,4,6) = 104.656515 0.000000 0.002665 104.659180 11 D(1,3,4,5) = -57.967396 -0.000000 -0.001245 -57.968641 12 D(1,3,4,6) = 57.884842 0.000000 0.001572 57.886414 13 D(2,1,3,4) = -179.960443 -0.000000 -0.000160 -179.960603 14 R(1,X) = -1.478999 0.000024 0.000003 -1.478996 15 R(1,Y) = -0.052840 0.000010 0.000001 -0.052838 16 R(1,Z) = 0.005103 -0.000000 0.000000 0.005103 17 R(2,X) = -1.833481 0.000023 0.000007 -1.833475 18 R(2,Y) = 0.836940 -0.000016 -0.000002 0.836938 19 R(2,Z) = -0.016171 0.000001 0.000000 -0.016171 20 R(3,X) = -0.520967 -0.000011 -0.000005 -0.520972 21 R(3,Y) = 0.065784 -0.000001 -0.000001 0.065783 22 R(3,Z) = -0.000247 0.000000 -0.000000 -0.000247 23 R(4,X) = 1.407306 0.000023 0.000008 1.407315 24 R(4,Y) = 0.049996 -0.000045 -0.000015 0.049981 25 R(4,Z) = -0.004848 0.000001 0.000000 -0.004848 26 R(5,X) = 1.748174 -0.000031 -0.000007 1.748167 27 R(5,Y) = -0.409838 0.000025 0.000008 -0.409830 28 R(5,Z) = 0.765769 -0.000040 0.000001 0.765771 29 R(6,X) = 1.744084 -0.000028 -0.000006 1.744078 30 R(6,Y) = -0.447756 0.000027 0.000008 -0.447748 31 R(6,Z) = -0.753389 0.000038 -0.000002 -0.753391 --------------------------------------------------------------------------- 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 1.00e-06 * 1.50e-05 * 1.00e-05 * 6.00e-04 * 4.00e-04 * ~ --------------------------------------------------------------------------------------------- ~ 1 -152.69716036 -1.53e+02 1.03e-05 * 3.92e-06 * 4.65e-05 * 1.63e-05 * ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) O -1.4789961282 -0.0528383328 0.0051030057 H -1.8334745858 0.8369379233 -0.0161705365 H -0.5209723335 0.0657829375 -0.0002466372 O 1.4073147358 0.0499814732 -0.0048482828 H 1.7481670339 -0.4098301052 0.7657707628 H 1.7440784755 -0.4477481174 -0.7533912918 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: O -1.479000685229 -0.052832798703 0.005102867643 H -1.833479142853 0.836943457434 -0.016170674567 H -0.520976890558 0.065788471638 -0.000246775193 O 1.407310178776 0.049987007296 -0.004848420875 H 1.748162476878 -0.409824571046 0.765770624726 H 1.744073918465 -0.447742583247 -0.753391429816 gradient() will perform analytic gradient computation. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:50:50 2019 SCF Algorithm Type (re)set to DF. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:50:50 2019 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 36.757200808764374 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.3941 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.12644497679435 -1.52126e+02 1.85391e-06 @DF-RHF iter 1: -152.12642229496379 2.26818e-05 2.16263e-07 @DF-RHF iter 2: -152.12642229499079 -2.70006e-11 7.09530e-08 DIIS @DF-RHF iter 3: -152.12642229499326 -2.47269e-12 2.09950e-08 DIIS @DF-RHF iter 4: -152.12642229499400 -7.38964e-13 5.20727e-09 DIIS @DF-RHF iter 5: -152.12642229499431 -3.12639e-13 1.65530e-09 DIIS @DF-RHF iter 6: -152.12642229499443 -1.13687e-13 4.82886e-10 DIIS @DF-RHF iter 7: -152.12642229499400 4.26326e-13 2.09729e-10 DIIS @DF-RHF iter 8: -152.12642229499420 -1.98952e-13 1.93344e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321404 5A -0.742670 6A -0.694652 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785320 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961944 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000803 61A 1.019581 62A 1.024167 63A 1.036570 64A 1.053733 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186947 69A 1.188214 70A 1.233689 71A 1.239657 72A 1.247231 73A 1.293915 74A 1.308042 75A 1.395469 76A 1.430858 77A 1.490773 78A 1.513538 79A 1.563483 80A 1.571066 81A 1.638749 82A 1.650302 83A 1.710389 84A 1.728323 85A 1.816442 86A 1.828129 87A 1.951094 88A 1.997383 89A 2.061849 90A 2.095262 91A 2.135561 92A 2.263097 93A 2.310646 94A 2.317774 95A 2.328151 96A 2.416307 97A 2.448049 98A 2.463108 99A 2.478416 100A 2.493431 101A 2.506292 102A 2.509034 103A 2.567785 104A 2.614835 105A 2.667026 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780844 110A 2.823977 111A 2.858639 112A 2.910665 113A 2.932157 114A 3.011468 115A 3.014620 116A 3.024063 117A 3.750809 118A 3.788139 119A 3.789323 120A 4.032384 121A 4.083498 122A 4.088036 123A 4.191500 124A 4.233606 125A 4.242514 126A 4.256967 127A 4.286992 128A 4.311930 129A 4.341571 130A 4.413698 131A 4.417976 132A 4.476743 133A 4.481763 134A 4.482260 135A 4.502121 136A 4.558964 137A 4.606742 138A 4.733831 139A 4.749705 140A 4.850872 141A 4.890168 142A 5.042493 143A 5.114122 144A 5.174562 145A 5.181968 146A 5.241552 147A 5.285544 148A 5.320582 149A 5.361185 150A 5.436746 151A 5.598370 152A 5.650113 153A 5.744473 154A 5.773395 155A 6.242757 156A 6.373526 157A 6.515147 158A 6.569556 159A 6.791739 160A 6.792480 161A 6.928089 162A 6.993549 163A 7.164639 164A 7.174114 165A 7.284327 166A 7.309705 167A 7.312285 168A 7.334939 169A 7.359379 170A 7.369119 171A 7.394792 172A 7.443933 173A 7.468783 174A 7.545631 175A 7.598920 176A 7.741280 177A 7.932870 178A 7.936522 179A 8.019623 180A 8.091613 181A 8.890408 182A 8.921222 183A 15.870875 184A 16.998566 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642229499420 => Energetics <= Nuclear Repulsion Energy = 36.7572008087643738 One-Electron Energy = -282.8642571379461970 Two-Electron Energy = 93.9806340341876449 Total Energy = -152.1264222949941995 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0080 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:50:52 2019 Module time: user time = 29.01 seconds = 0.48 minutes system time = 1.86 seconds = 0.03 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 209.49 seconds = 3.49 minutes system time = 12.50 seconds = 0.21 minutes total time = 18 seconds = 0.30 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 10 10 174 174 0 -------------------------------------------------------- DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Nuclear repulsion = 36.757200808764374 Reference energy = -152.126422294994200 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.3941 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 5.123E-02 CGR 2 0 1 2.099E-02 CGR 3 0 1 3.318E-03 CGR 4 0 1 5.184E-04 CGR 5 0 1 1.625E-04 CGR 6 0 1 6.278E-05 CGR 7 0 1 1.285E-05 CGR 8 0 1 1.559E-06 CGR 9 1 0 4.327E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264222949941995 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1382666742440895 [Eh] Opposite-Spin Energy = -0.4324713916913589 [Eh] Correlation Energy = -0.5707380659354484 [Eh] Total Energy = -152.6971603609296437 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0460888914146965 [Eh] SCS Opposite-Spin Energy = -0.5189656700296307 [Eh] SCS Correlation Energy = -0.5650545614443272 [Eh] SCS Total Energy = -152.6914768564385270 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000001496330 -0.000000124522 -0.000000120033 2 -0.000000994714 0.000000626461 -0.000000043930 3 0.000002376155 -0.000000266150 0.000000123120 4 -0.000005540381 0.000006064509 -0.000000074578 5 0.000002974137 -0.000003137152 0.000000485190 6 0.000002681134 -0.000003163146 -0.000000369769 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:03 2019 Module time: user time = 155.13 seconds = 2.59 minutes system time = 8.08 seconds = 0.13 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 335.61 seconds = 5.59 minutes system time = 18.72 seconds = 0.31 minutes total time = 29 seconds = 0.48 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- O -2.7949062454 -0.0998395204 0.0096430223 H -3.4647734504 1.5815939233 -0.0305581463 H -0.9845036447 0.1243221941 -0.0004663375 O 2.6594308219 0.0944617540 -0.0091621876 H 3.3035483171 -0.7744562018 1.4470967613 H 3.2958220614 -0.8461108604 -1.4237034732 -0.0000014963 -0.0000001245 -0.0000001200 -0.0000009947 0.0000006265 -0.0000000439 0.0000023762 -0.0000002662 0.0000001231 -0.0000055404 0.0000060645 -0.0000000746 0.0000029741 -0.0000031372 0.0000004852 0.0000026811 -0.0000031631 -0.0000003698 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - H(3,4) = 3.644067 1.928357 R(1,2) = 1.810402 0.958024 R(1,3) = 1.824256 0.965354 R(4,5) = 1.814000 0.959927 R(4,6) = 1.814000 0.959928 B(1,3,4) = 3.010170 172.470024 B(2,1,3) = 1.826527 104.652291 B(3,4,5) = 1.935934 110.920841 B(3,4,6) = 1.935764 110.911090 B(5,4,6) = 1.826647 104.659180 D(1,3,4,5) = -1.011744 -57.968641 D(1,3,4,6) = 1.010309 57.886414 D(2,1,3,4) = -3.140905 -179.960603 R(1,X) = -2.794906 -1.479001 R(1,Y) = -0.099840 -0.052833 R(1,Z) = 0.009643 0.005103 R(2,X) = -3.464773 -1.833479 R(2,Y) = 1.581594 0.836943 R(2,Z) = -0.030558 -0.016171 R(3,X) = -0.984504 -0.520977 R(3,Y) = 0.124322 0.065788 R(3,Z) = -0.000466 -0.000247 R(4,X) = 2.659431 1.407310 R(4,Y) = 0.094462 0.049987 R(4,Z) = -0.009162 -0.004848 R(5,X) = 3.303548 1.748162 R(5,Y) = -0.774456 -0.409825 R(5,Z) = 1.447097 0.765771 R(6,X) = 3.295822 1.744074 R(6,Y) = -0.846111 -0.447743 R(6,Z) = -1.423703 -0.753391 Current energy : -152.6971603609 Energy change for the previous step: Projected : -0.0000000020 Actual : -0.0000000011 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00005 Projected energy change by RFO approximation: -0.0000000006 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 H(3,4) = 1.928357 0.000010 0.000007 1.928364 2 R(1,2) = 0.958024 -0.000003 -0.000001 0.958023 3 R(1,3) = 0.965354 -0.000008 -0.000003 0.965352 4 R(4,5) = 0.959927 -0.000016 -0.000005 0.959923 5 R(4,6) = 0.959928 -0.000016 -0.000005 0.959923 6 B(1,3,4) = 172.470024 -0.000000 -0.000218 172.469806 7 B(2,1,3) = 104.652291 -0.000000 -0.000209 104.652081 8 B(3,4,5) = 110.920841 -0.000000 -0.000441 110.920400 9 B(3,4,6) = 110.911090 -0.000000 -0.000346 110.910743 10 B(5,4,6) = 104.659180 0.000000 0.001730 104.660910 11 D(1,3,4,5) = -57.968641 -0.000000 -0.000594 -57.969236 12 D(1,3,4,6) = 57.886414 0.000000 0.001057 57.887471 13 D(2,1,3,4) = -179.960603 -0.000000 -0.000227 -179.960830 14 R(1,X) = -1.479001 0.000006 -0.000001 -1.479002 15 R(1,Y) = -0.052833 -0.000000 0.000002 -0.052831 16 R(1,Z) = 0.005103 0.000000 0.000000 0.005103 17 R(2,X) = -1.833479 0.000007 0.000002 -1.833477 18 R(2,Y) = 0.836943 -0.000003 0.000002 0.836945 19 R(2,Z) = -0.016171 0.000000 0.000000 -0.016171 20 R(3,X) = -0.520977 -0.000002 -0.000004 -0.520981 21 R(3,Y) = 0.065788 -0.000000 0.000002 0.065790 22 R(3,Z) = -0.000247 -0.000000 -0.000000 -0.000247 23 R(4,X) = 1.407310 0.000008 0.000003 1.407313 24 R(4,Y) = 0.049987 -0.000011 -0.000004 0.049983 25 R(4,Z) = -0.004848 -0.000000 -0.000000 -0.004849 26 R(5,X) = 1.748162 -0.000010 -0.000007 1.748156 27 R(5,Y) = -0.409825 0.000007 0.000007 -0.409818 28 R(5,Z) = 0.765771 -0.000002 0.000005 0.765776 29 R(6,X) = 1.744074 -0.000009 -0.000005 1.744069 30 R(6,Y) = -0.447743 0.000007 0.000006 -0.447736 31 R(6,Z) = -0.753391 0.000001 -0.000005 -0.753397 --------------------------------------------------------------------------- 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 1.00e-06 * 1.50e-05 * 1.00e-05 * 6.00e-04 * 4.00e-04 * --------------------------------------------------------------------------------------------- 2 -152.69716036 -1.10e-09 * 2.47e-06 * 9.48e-07 * 3.02e-05 * 9.55e-06 * ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 2 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -152.697160359831 -152.697160359831 0.00001034 0.00000392 0.00004651 0.00001630 ~ 2 -152.697160360930 -0.000000001099 0.00000247 0.00000095 0.00003020 0.00000955 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -152.6971603609296 Final (previous) structure: Cartesian Geometry (in Angstrom) O -1.4790006852 -0.0528327987 0.0051028676 H -1.8334791429 0.8369434574 -0.0161706746 H -0.5209768906 0.0657884716 -0.0002467752 O 1.4073101788 0.0499870073 -0.0048484209 H 1.7481624769 -0.4098245710 0.7657706247 H 1.7440739185 -0.4477425832 -0.7533914298 Saving final (previous) structure. Removing binary optimization data file. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: O -1.479000685229 -0.052832798703 0.005102867643 H -1.833479142853 0.836943457434 -0.016170674567 H -0.520976890558 0.065788471638 -0.000246775193 O 1.407310178776 0.049987007296 -0.004848420875 H 1.748162476878 -0.409824571046 0.765770624726 H 1.744073918465 -0.447742583247 -0.753391429816 Removing binary optimization data file. Cleaning optimization helper files. ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). SCF Algorithm Type (re)set to DF. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:03 2019 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 Gh(H) -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 Gh(H) -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 9.168510810102475 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.3941 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.04988615398094 -7.60499e+01 2.90764e-02 @DF-RHF iter 1: -76.01936180431743 3.05243e-02 4.05198e-03 @DF-RHF iter 2: -76.05011431890668 -3.07525e-02 3.71974e-03 DIIS @DF-RHF iter 3: -76.05978511876910 -9.67080e-03 6.23612e-04 DIIS @DF-RHF iter 4: -76.06040408598260 -6.18967e-04 1.44294e-04 DIIS @DF-RHF iter 5: -76.06049394674649 -8.98608e-05 4.23289e-05 DIIS @DF-RHF iter 6: -76.06050023662645 -6.28988e-06 4.53630e-06 DIIS @DF-RHF iter 7: -76.06050042798732 -1.91361e-07 1.18716e-06 DIIS @DF-RHF iter 8: -76.06050043530536 -7.31804e-09 3.00797e-07 DIIS @DF-RHF iter 9: -76.06050043576791 -4.62549e-10 8.30756e-08 DIIS @DF-RHF iter 10: -76.06050043580781 -3.99041e-11 1.28685e-08 DIIS @DF-RHF iter 11: -76.06050043580885 -1.03739e-12 2.18229e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567429 2A -1.352008 3A -0.716550 4A -0.584054 5A -0.510080 Virtual: 6A 0.026657 7A 0.045380 8A 0.047508 9A 0.069092 10A 0.123216 11A 0.142099 12A 0.142167 13A 0.155951 14A 0.166863 15A 0.183256 16A 0.199553 17A 0.228773 18A 0.229162 19A 0.248659 20A 0.281464 21A 0.289498 22A 0.305134 23A 0.319053 24A 0.363389 25A 0.373655 26A 0.375003 27A 0.397070 28A 0.397274 29A 0.425659 30A 0.443228 31A 0.468545 32A 0.476740 33A 0.539055 34A 0.610748 35A 0.657307 36A 0.688023 37A 0.697566 38A 0.732080 39A 0.741208 40A 0.787248 41A 0.794308 42A 0.817462 43A 0.821799 44A 0.830246 45A 0.850200 46A 0.859978 47A 0.876830 48A 0.900633 49A 0.903787 50A 0.927815 51A 0.932468 52A 0.970853 53A 0.975980 54A 1.008460 55A 1.021486 56A 1.029045 57A 1.036815 58A 1.051559 59A 1.054732 60A 1.087584 61A 1.132008 62A 1.152865 63A 1.172013 64A 1.202162 65A 1.219116 66A 1.252640 67A 1.293486 68A 1.305147 69A 1.322780 70A 1.426151 71A 1.488757 72A 1.519606 73A 1.590678 74A 1.606040 75A 1.640896 76A 1.665706 77A 1.717745 78A 1.743495 79A 1.819237 80A 1.838295 81A 1.847835 82A 1.852222 83A 1.899174 84A 2.050545 85A 2.083991 86A 2.128705 87A 2.220231 88A 2.318146 89A 2.369453 90A 2.440041 91A 2.465614 92A 2.484680 93A 2.512349 94A 2.512850 95A 2.540236 96A 2.553648 97A 2.617994 98A 2.620438 99A 2.686893 100A 2.703191 101A 2.727797 102A 2.741602 103A 2.757895 104A 2.804582 105A 2.887226 106A 2.963831 107A 3.021657 108A 3.040778 109A 3.209737 110A 3.219890 111A 3.342973 112A 3.494340 113A 3.501155 114A 3.623533 115A 3.810024 116A 3.831671 117A 3.871633 118A 4.083486 119A 4.222716 120A 4.268440 121A 4.312094 122A 4.426658 123A 4.439538 124A 4.460600 125A 4.498653 126A 4.522396 127A 4.544207 128A 4.605157 129A 4.618628 130A 4.652075 131A 4.732671 132A 4.787736 133A 4.882932 134A 4.925644 135A 4.928277 136A 4.937467 137A 5.127698 138A 5.194648 139A 5.235939 140A 5.305779 141A 5.331538 142A 5.352069 143A 5.503632 144A 5.658783 145A 5.659382 146A 5.702843 147A 5.784158 148A 5.905306 149A 6.132877 150A 6.385681 151A 6.548188 152A 6.558247 153A 6.699261 154A 6.845279 155A 6.991081 156A 7.105007 157A 7.217497 158A 7.323709 159A 7.357645 160A 7.394247 161A 7.396543 162A 7.449703 163A 7.645827 164A 7.723465 165A 7.859226 166A 7.963155 167A 7.971690 168A 8.082422 169A 8.224079 170A 8.331937 171A 8.873683 172A 8.914532 173A 9.015864 174A 9.691907 175A 9.865513 176A 10.112550 177A 10.360600 178A 11.294623 179A 11.790833 180A 12.235623 181A 13.636804 182A 13.980927 183A 16.263260 184A 66.456837 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06050043580885 => Energetics <= Nuclear Repulsion Energy = 9.1685108101024753 One-Electron Energy = -122.9977801992521478 Two-Electron Energy = 37.7687689533408175 Total Energy = -76.0605004358088479 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: 27.8748 Y: -0.8649 Z: -0.0499 Electronic Dipole Moment: [e a0] X: -27.4248 Y: 0.2294 Z: 0.0646 Dipole Moment: [e a0] X: 0.4500 Y: -0.6355 Z: 0.0146 Total: 0.7788 Dipole Moment: [D] X: 1.1439 Y: -1.6152 Z: 0.0372 Total: 1.9795 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:08 2019 Module time: user time = 70.14 seconds = 1.17 minutes system time = 3.36 seconds = 0.06 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 406.60 seconds = 6.78 minutes system time = 22.16 seconds = 0.37 minutes total time = 34 seconds = 0.57 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:08 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 1 5 4 179 179 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0605004358088479 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0652265048056972 [Eh] Opposite-Spin Energy = -0.2036529627032255 [Eh] Correlation Energy = -0.2688794675089227 [Eh] Total Energy = -76.3293799033177720 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217421682685657 [Eh] SCS Opposite-Spin Energy = -0.2443835552438706 [Eh] SCS Correlation Energy = -0.2661257235124364 [Eh] SCS Total Energy = -76.3266261593212789 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:10 2019 Module time: user time = 17.24 seconds = 0.29 minutes system time = 0.77 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 423.87 seconds = 7.06 minutes system time = 22.93 seconds = 0.38 minutes total time = 36 seconds = 0.60 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -76.32937990331777) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). SCF Algorithm Type (re)set to DF. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:10 2019 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 Gh(O) 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 Gh(H) 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 Gh(H) 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 9.151859801229991 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.3941 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.05894667129276 -7.60589e+01 2.90050e-02 @DF-RHF iter 1: -76.01634310768002 4.26036e-02 9.43959e-03 @DF-RHF iter 2: -76.04910828298992 -3.27652e-02 3.81118e-03 DIIS @DF-RHF iter 3: -76.05941666201129 -1.03084e-02 8.92501e-04 DIIS @DF-RHF iter 4: -76.06017952514777 -7.62863e-04 2.01086e-04 DIIS @DF-RHF iter 5: -76.06029581145044 -1.16286e-04 6.30725e-05 DIIS @DF-RHF iter 6: -76.06030408119798 -8.26975e-06 1.31356e-05 DIIS @DF-RHF iter 7: -76.06030438972394 -3.08526e-07 2.03829e-06 DIIS @DF-RHF iter 8: -76.06030440496714 -1.52432e-08 4.26300e-07 DIIS @DF-RHF iter 9: -76.06030440553621 -5.69074e-10 1.41337e-07 DIIS @DF-RHF iter 10: -76.06030440556501 -2.87912e-11 1.49588e-08 DIIS @DF-RHF iter 11: -76.06030440556569 -6.82121e-13 4.34115e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567902 2A -1.351193 3A -0.715651 4A -0.583781 5A -0.509943 Virtual: 6A 0.022023 7A 0.042412 8A 0.050524 9A 0.072864 10A 0.102408 11A 0.122590 12A 0.148905 13A 0.157083 14A 0.173908 15A 0.178801 16A 0.198555 17A 0.223682 18A 0.244495 19A 0.255148 20A 0.266154 21A 0.288912 22A 0.293902 23A 0.313262 24A 0.322302 25A 0.347824 26A 0.373243 27A 0.377029 28A 0.392295 29A 0.398518 30A 0.443474 31A 0.445146 32A 0.469600 33A 0.557241 34A 0.622022 35A 0.642545 36A 0.703064 37A 0.712416 38A 0.724705 39A 0.747407 40A 0.757668 41A 0.768154 42A 0.788366 43A 0.803903 44A 0.809731 45A 0.846395 46A 0.864580 47A 0.879579 48A 0.891675 49A 0.893033 50A 0.926269 51A 0.944718 52A 0.953058 53A 0.966845 54A 0.979894 55A 1.004621 56A 1.011620 57A 1.021507 58A 1.039745 59A 1.052998 60A 1.089087 61A 1.109381 62A 1.151303 63A 1.157428 64A 1.204423 65A 1.221829 66A 1.238222 67A 1.255226 68A 1.288684 69A 1.309551 70A 1.409645 71A 1.421711 72A 1.451135 73A 1.540083 74A 1.578268 75A 1.601182 76A 1.612020 77A 1.717305 78A 1.728679 79A 1.790465 80A 1.793815 81A 1.811233 82A 1.894210 83A 1.946535 84A 1.963668 85A 2.079837 86A 2.129703 87A 2.268993 88A 2.295483 89A 2.389286 90A 2.403227 91A 2.447829 92A 2.466306 93A 2.466468 94A 2.488652 95A 2.520617 96A 2.539239 97A 2.568795 98A 2.579345 99A 2.642697 100A 2.683716 101A 2.742902 102A 2.745283 103A 2.829866 104A 2.876395 105A 2.955050 106A 2.972919 107A 2.988329 108A 3.126849 109A 3.174811 110A 3.201307 111A 3.305550 112A 3.316654 113A 3.427608 114A 3.540484 115A 3.681359 116A 3.738689 117A 4.046310 118A 4.068851 119A 4.205286 120A 4.210832 121A 4.269527 122A 4.310012 123A 4.368082 124A 4.395663 125A 4.403219 126A 4.454131 127A 4.529588 128A 4.563802 129A 4.614950 130A 4.660852 131A 4.667519 132A 4.770244 133A 4.798045 134A 4.898494 135A 4.981012 136A 5.011276 137A 5.136978 138A 5.151270 139A 5.198671 140A 5.289871 141A 5.339595 142A 5.444380 143A 5.490466 144A 5.561868 145A 5.720756 146A 5.729792 147A 5.749907 148A 5.857531 149A 6.217347 150A 6.262206 151A 6.446830 152A 6.543050 153A 6.641347 154A 6.772624 155A 6.932653 156A 7.038694 157A 7.169483 158A 7.283178 159A 7.332889 160A 7.343314 161A 7.388150 162A 7.502499 163A 7.694718 164A 7.732932 165A 7.869224 166A 7.986507 167A 8.031954 168A 8.132728 169A 8.168828 170A 8.303756 171A 8.755720 172A 8.804673 173A 8.846545 174A 9.792234 175A 9.988957 176A 10.010113 177A 10.250739 178A 11.231752 179A 11.859056 180A 12.282246 181A 13.496714 182A 13.834963 183A 16.665447 184A 65.542272 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06030440556569 => Energetics <= Nuclear Repulsion Energy = 9.1518598012299908 One-Electron Energy = -122.9673868947087101 Two-Electron Energy = 37.7552226879130473 Total Energy = -76.0603044055656738 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: -26.8085 Y: 0.9072 Z: 0.0461 Electronic Dipole Moment: [e a0] X: 27.2084 Y: -0.2370 Z: -0.0638 Dipole Moment: [e a0] X: 0.3999 Y: 0.6702 Z: -0.0177 Total: 0.7807 Dipole Moment: [D] X: 1.0165 Y: 1.7036 Z: -0.0450 Total: 1.9843 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:14 2019 Module time: user time = 68.12 seconds = 1.14 minutes system time = 3.66 seconds = 0.06 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 492.24 seconds = 8.20 minutes system time = 26.62 seconds = 0.44 minutes total time = 40 seconds = 0.67 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:14 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 1 5 4 179 179 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0603044055656881 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0652523030680449 [Eh] Opposite-Spin Energy = -0.2036699611846725 [Eh] Correlation Energy = -0.2689222642527173 [Eh] Total Energy = -76.3292266698184108 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217507676893483 [Eh] SCS Opposite-Spin Energy = -0.2444039534216069 [Eh] SCS Correlation Energy = -0.2661547211109552 [Eh] SCS Total Energy = -76.3264591266766388 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:16 2019 Module time: user time = 19.00 seconds = 0.32 minutes system time = 0.92 seconds = 0.02 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 511.27 seconds = 8.52 minutes system time = 27.54 seconds = 0.46 minutes total time = 42 seconds = 0.70 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -76.32922666981841) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). SCF Algorithm Type (re)set to DF. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:16 2019 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 36.757200808764374 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.3941 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.08748142614348 -1.52087e+02 7.35763e-02 @DF-RHF iter 1: -152.06089403969145 2.65874e-02 8.01509e-03 @DF-RHF iter 2: -152.11080740066865 -4.99134e-02 6.38399e-03 DIIS @DF-RHF iter 3: -152.12513874928115 -1.43313e-02 1.18120e-03 DIIS @DF-RHF iter 4: -152.12624348441702 -1.10474e-03 3.34352e-04 DIIS @DF-RHF iter 5: -152.12640717652582 -1.63692e-04 9.79240e-05 DIIS @DF-RHF iter 6: -152.12642106663637 -1.38901e-05 2.80873e-05 DIIS @DF-RHF iter 7: -152.12642217566867 -1.10903e-06 9.18806e-06 DIIS @DF-RHF iter 8: -152.12642228937059 -1.13702e-07 1.79879e-06 DIIS @DF-RHF iter 9: -152.12642229474812 -5.37753e-09 3.98821e-07 DIIS @DF-RHF iter 10: -152.12642229498027 -2.32149e-10 9.76342e-08 DIIS @DF-RHF iter 11: -152.12642229499380 -1.35287e-11 1.45676e-08 DIIS @DF-RHF iter 12: -152.12642229499426 -4.54747e-13 3.65352e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321404 5A -0.742670 6A -0.694652 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785320 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961944 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000803 61A 1.019581 62A 1.024167 63A 1.036570 64A 1.053733 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186947 69A 1.188214 70A 1.233689 71A 1.239657 72A 1.247231 73A 1.293915 74A 1.308042 75A 1.395469 76A 1.430857 77A 1.490773 78A 1.513538 79A 1.563483 80A 1.571066 81A 1.638749 82A 1.650302 83A 1.710389 84A 1.728323 85A 1.816442 86A 1.828129 87A 1.951094 88A 1.997383 89A 2.061849 90A 2.095262 91A 2.135561 92A 2.263097 93A 2.310646 94A 2.317774 95A 2.328151 96A 2.416307 97A 2.448049 98A 2.463108 99A 2.478416 100A 2.493431 101A 2.506292 102A 2.509034 103A 2.567785 104A 2.614835 105A 2.667026 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780844 110A 2.823977 111A 2.858639 112A 2.910665 113A 2.932157 114A 3.011468 115A 3.014620 116A 3.024063 117A 3.750809 118A 3.788139 119A 3.789323 120A 4.032384 121A 4.083498 122A 4.088036 123A 4.191500 124A 4.233606 125A 4.242514 126A 4.256967 127A 4.286992 128A 4.311930 129A 4.341571 130A 4.413698 131A 4.417976 132A 4.476743 133A 4.481763 134A 4.482260 135A 4.502121 136A 4.558964 137A 4.606742 138A 4.733831 139A 4.749705 140A 4.850872 141A 4.890168 142A 5.042493 143A 5.114122 144A 5.174562 145A 5.181968 146A 5.241552 147A 5.285544 148A 5.320582 149A 5.361185 150A 5.436746 151A 5.598370 152A 5.650113 153A 5.744473 154A 5.773395 155A 6.242757 156A 6.373526 157A 6.515147 158A 6.569556 159A 6.791739 160A 6.792480 161A 6.928089 162A 6.993549 163A 7.164639 164A 7.174114 165A 7.284327 166A 7.309705 167A 7.312285 168A 7.334939 169A 7.359379 170A 7.369119 171A 7.394792 172A 7.443933 173A 7.468783 174A 7.545631 175A 7.598920 176A 7.741280 177A 7.932870 178A 7.936522 179A 8.019623 180A 8.091613 181A 8.890408 182A 8.921222 183A 15.870875 184A 16.998566 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642229499426 => Energetics <= Nuclear Repulsion Energy = 36.7572008087643738 One-Electron Energy = -282.8642572216111262 Two-Electron Energy = 93.9806341178525031 Total Energy = -152.1264222949942564 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0080 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:20 2019 Module time: user time = 53.52 seconds = 0.89 minutes system time = 2.63 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 565.06 seconds = 9.42 minutes system time = 30.18 seconds = 0.50 minutes total time = 46 seconds = 0.77 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:20 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264222949942564 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161669665945 [Eh] Opposite-Spin Energy = -0.4078654087795043 [Eh] Correlation Energy = -0.5396815757460988 [Eh] Total Energy = -152.6661038707403577 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387223221982 [Eh] SCS Opposite-Spin Energy = -0.4894384905354051 [Eh] SCS Correlation Energy = -0.5333772128576033 [Eh] SCS Total Energy = -152.6597995078518579 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:22 2019 Module time: user time = 18.52 seconds = 0.31 minutes system time = 1.04 seconds = 0.02 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 583.60 seconds = 9.73 minutes system time = 31.23 seconds = 0.52 minutes total time = 48 seconds = 0.80 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -152.66610387074036) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -152.658606573136 0.000000000000 0.000000000000 2 -152.666103870740 -4.704625470947 -4.704625470947 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 130 file /home/john/psi4/share/psi4/basis/def2-svp.gbs atoms 2-3, 5-6 entry H line 15 file /home/john/psi4/share/psi4/basis/def2-svp.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 36.757200808764374 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06116005155295 -1.52061e+02 7.33233e-02 @DF-RHF iter 1: -152.05578340354953 5.37665e-03 1.19625e-02 @DF-RHF iter 2: -152.11019995698979 -5.44166e-02 6.44800e-03 DIIS @DF-RHF iter 3: -152.12500796508962 -1.48080e-02 1.24544e-03 DIIS @DF-RHF iter 4: -152.12626237756265 -1.25441e-03 3.33887e-04 DIIS @DF-RHF iter 5: -152.12641329563397 -1.50918e-04 7.63724e-05 DIIS @DF-RHF iter 6: -152.12642198193097 -8.68630e-06 1.98723e-05 DIIS @DF-RHF iter 7: -152.12642224710874 -2.65178e-07 8.05867e-06 DIIS @DF-RHF iter 8: -152.12642229224642 -4.51377e-08 1.31454e-06 DIIS @DF-RHF iter 9: -152.12642229482958 -2.58316e-09 3.16248e-07 DIIS @DF-RHF iter 10: -152.12642229498655 -1.56973e-10 7.54047e-08 DIIS @DF-RHF iter 11: -152.12642229499582 -9.26548e-12 1.35071e-08 DIIS @DF-RHF iter 12: -152.12642229499605 -2.27374e-13 3.46373e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321404 5A -0.742670 6A -0.694652 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785320 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961944 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000803 61A 1.019581 62A 1.024167 63A 1.036570 64A 1.053733 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186947 69A 1.188214 70A 1.233689 71A 1.239657 72A 1.247231 73A 1.293915 74A 1.308042 75A 1.395469 76A 1.430858 77A 1.490773 78A 1.513538 79A 1.563483 80A 1.571066 81A 1.638749 82A 1.650302 83A 1.710389 84A 1.728323 85A 1.816442 86A 1.828129 87A 1.951094 88A 1.997383 89A 2.061849 90A 2.095262 91A 2.135561 92A 2.263097 93A 2.310646 94A 2.317774 95A 2.328151 96A 2.416307 97A 2.448049 98A 2.463108 99A 2.478416 100A 2.493431 101A 2.506292 102A 2.509034 103A 2.567785 104A 2.614835 105A 2.667026 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780844 110A 2.823977 111A 2.858639 112A 2.910665 113A 2.932157 114A 3.011468 115A 3.014620 116A 3.024063 117A 3.750809 118A 3.788139 119A 3.789323 120A 4.032384 121A 4.083498 122A 4.088036 123A 4.191500 124A 4.233606 125A 4.242514 126A 4.256967 127A 4.286992 128A 4.311930 129A 4.341571 130A 4.413698 131A 4.417976 132A 4.476743 133A 4.481763 134A 4.482260 135A 4.502121 136A 4.558964 137A 4.606742 138A 4.733831 139A 4.749705 140A 4.850872 141A 4.890168 142A 5.042493 143A 5.114122 144A 5.174562 145A 5.181968 146A 5.241552 147A 5.285544 148A 5.320582 149A 5.361185 150A 5.436746 151A 5.598370 152A 5.650113 153A 5.744473 154A 5.773395 155A 6.242757 156A 6.373526 157A 6.515147 158A 6.569556 159A 6.791739 160A 6.792480 161A 6.928089 162A 6.993549 163A 7.164639 164A 7.174114 165A 7.284327 166A 7.309705 167A 7.312285 168A 7.334939 169A 7.359379 170A 7.369119 171A 7.394792 172A 7.443933 173A 7.468783 174A 7.545631 175A 7.598920 176A 7.741280 177A 7.932870 178A 7.936522 179A 8.019623 180A 8.091613 181A 8.890408 182A 8.921222 183A 15.870875 184A 16.998566 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642229499605 => Energetics <= Nuclear Repulsion Energy = 36.7572008087643738 One-Electron Energy = -282.8642572531274482 Two-Electron Energy = 93.9806341493670203 Total Energy = -152.1264222949960754 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0080 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:26 2019 Module time: user time = 57.45 seconds = 0.96 minutes system time = 2.16 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 646.16 seconds = 10.77 minutes system time = 33.75 seconds = 0.56 minutes total time = 52 seconds = 0.87 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:26 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- Will save fitting metric to file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264222949960470 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161670837606 [Eh] Opposite-Spin Energy = -0.4078654089104290 [Eh] Correlation Energy = -0.5396815759941895 [Eh] Total Energy = -152.6661038709902414 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387223612535 [Eh] SCS Opposite-Spin Energy = -0.4894384906925148 [Eh] SCS Correlation Energy = -0.5333772130537683 [Eh] SCS Total Energy = -152.6597995080498151 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:28 2019 Module time: user time = 18.29 seconds = 0.30 minutes system time = 0.84 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 664.49 seconds = 11.07 minutes system time = 34.59 seconds = 0.58 minutes total time = 54 seconds = 0.90 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 Gh(O) 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 Gh(H) 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 Gh(H) 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 9.151859801229991 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -75.91393435539955 -7.59139e+01 5.05434e-02 @DF-RHF iter 1: -76.03661934576074 -1.22685e-01 5.13735e-03 @DF-RHF iter 2: -76.05387810555767 -1.72588e-02 4.17317e-03 DIIS @DF-RHF iter 3: -76.05994083925586 -6.06273e-03 5.97199e-04 DIIS @DF-RHF iter 4: -76.06024978934062 -3.08950e-04 1.22513e-04 DIIS @DF-RHF iter 5: -76.06030043749665 -5.06482e-05 4.68970e-05 DIIS @DF-RHF iter 6: -76.06030433957214 -3.90208e-06 6.92153e-06 DIIS @DF-RHF iter 7: -76.06030440420312 -6.46310e-08 7.15027e-07 DIIS @DF-RHF iter 8: -76.06030440551692 -1.31379e-09 1.23688e-07 DIIS @DF-RHF iter 9: -76.06030440556312 -4.61995e-11 3.03721e-08 DIIS @DF-RHF iter 10: -76.06030440556594 -2.82796e-12 5.18160e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567902 2A -1.351193 3A -0.715651 4A -0.583781 5A -0.509943 Virtual: 6A 0.022023 7A 0.042412 8A 0.050524 9A 0.072864 10A 0.102408 11A 0.122590 12A 0.148905 13A 0.157083 14A 0.173908 15A 0.178801 16A 0.198555 17A 0.223682 18A 0.244495 19A 0.255148 20A 0.266154 21A 0.288912 22A 0.293902 23A 0.313262 24A 0.322302 25A 0.347824 26A 0.373243 27A 0.377029 28A 0.392295 29A 0.398518 30A 0.443474 31A 0.445146 32A 0.469600 33A 0.557241 34A 0.622022 35A 0.642545 36A 0.703064 37A 0.712416 38A 0.724705 39A 0.747407 40A 0.757668 41A 0.768154 42A 0.788366 43A 0.803903 44A 0.809731 45A 0.846395 46A 0.864580 47A 0.879579 48A 0.891675 49A 0.893033 50A 0.926269 51A 0.944718 52A 0.953058 53A 0.966845 54A 0.979894 55A 1.004621 56A 1.011620 57A 1.021507 58A 1.039745 59A 1.052998 60A 1.089087 61A 1.109381 62A 1.151303 63A 1.157428 64A 1.204423 65A 1.221829 66A 1.238222 67A 1.255226 68A 1.288684 69A 1.309551 70A 1.409645 71A 1.421711 72A 1.451135 73A 1.540083 74A 1.578268 75A 1.601182 76A 1.612020 77A 1.717305 78A 1.728679 79A 1.790465 80A 1.793815 81A 1.811233 82A 1.894210 83A 1.946535 84A 1.963668 85A 2.079837 86A 2.129703 87A 2.268993 88A 2.295483 89A 2.389286 90A 2.403227 91A 2.447829 92A 2.466306 93A 2.466468 94A 2.488652 95A 2.520617 96A 2.539239 97A 2.568795 98A 2.579345 99A 2.642697 100A 2.683716 101A 2.742902 102A 2.745283 103A 2.829866 104A 2.876395 105A 2.955050 106A 2.972919 107A 2.988329 108A 3.126849 109A 3.174811 110A 3.201307 111A 3.305550 112A 3.316654 113A 3.427608 114A 3.540484 115A 3.681359 116A 3.738689 117A 4.046310 118A 4.068851 119A 4.205286 120A 4.210832 121A 4.269527 122A 4.310012 123A 4.368082 124A 4.395663 125A 4.403219 126A 4.454131 127A 4.529588 128A 4.563802 129A 4.614950 130A 4.660852 131A 4.667519 132A 4.770244 133A 4.798045 134A 4.898494 135A 4.981012 136A 5.011276 137A 5.136978 138A 5.151270 139A 5.198671 140A 5.289871 141A 5.339595 142A 5.444380 143A 5.490466 144A 5.561868 145A 5.720756 146A 5.729792 147A 5.749907 148A 5.857531 149A 6.217347 150A 6.262206 151A 6.446830 152A 6.543050 153A 6.641347 154A 6.772624 155A 6.932653 156A 7.038694 157A 7.169483 158A 7.283178 159A 7.332889 160A 7.343314 161A 7.388150 162A 7.502499 163A 7.694718 164A 7.732932 165A 7.869224 166A 7.986507 167A 8.031954 168A 8.132728 169A 8.168828 170A 8.303756 171A 8.755720 172A 8.804673 173A 8.846545 174A 9.792234 175A 9.988957 176A 10.010113 177A 10.250739 178A 11.231752 179A 11.859056 180A 12.282246 181A 13.496714 182A 13.834963 183A 16.665447 184A 65.542272 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06030440556594 => Energetics <= Nuclear Repulsion Energy = 9.1518598012299908 One-Electron Energy = -122.9673873306532528 Two-Electron Energy = 37.7552231238573128 Total Energy = -76.0603044055659439 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: -26.8085 Y: 0.9072 Z: 0.0461 Electronic Dipole Moment: [e a0] X: 27.2084 Y: -0.2370 Z: -0.0638 Dipole Moment: [e a0] X: 0.3999 Y: 0.6702 Z: -0.0177 Total: 0.7807 Dipole Moment: [D] X: 1.0165 Y: 1.7036 Z: -0.0450 Total: 1.9843 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:32 2019 Module time: user time = 62.26 seconds = 1.04 minutes system time = 2.74 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 726.87 seconds = 12.11 minutes system time = 37.33 seconds = 0.62 minutes total time = 58 seconds = 0.97 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:32 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 1 5 4 179 179 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0603044055659439 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0652523022135588 [Eh] Opposite-Spin Energy = -0.2036699598922173 [Eh] Correlation Energy = -0.2689222621057761 [Eh] Total Energy = -76.3292266676717190 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217507674045196 [Eh] SCS Opposite-Spin Energy = -0.2444039518706607 [Eh] SCS Correlation Energy = -0.2661547192751803 [Eh] SCS Total Energy = -76.3264591248411222 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:33 2019 Module time: user time = 10.90 seconds = 0.18 minutes system time = 0.67 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 737.81 seconds = 12.30 minutes system time = 38.00 seconds = 0.63 minutes total time = 59 seconds = 0.98 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 Gh(H) -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 Gh(H) -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 9.168510810102475 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.09374352200570 -7.60937e+01 3.53191e-02 @DF-RHF iter 1: -76.01271241054398 8.10311e-02 6.98528e-03 @DF-RHF iter 2: -76.04806593695446 -3.53535e-02 5.65830e-03 DIIS @DF-RHF iter 3: -76.05951141218661 -1.14455e-02 1.03498e-03 DIIS @DF-RHF iter 4: -76.06037417395866 -8.62762e-04 2.92520e-04 DIIS @DF-RHF iter 5: -76.06049300269629 -1.18829e-04 6.59181e-05 DIIS @DF-RHF iter 6: -76.06050019987605 -7.19718e-06 1.17806e-05 DIIS @DF-RHF iter 7: -76.06050042402453 -2.24148e-07 1.78647e-06 DIIS @DF-RHF iter 8: -76.06050043540689 -1.13824e-08 4.88271e-07 DIIS @DF-RHF iter 9: -76.06050043580210 -3.95204e-10 8.01290e-08 DIIS @DF-RHF iter 10: -76.06050043580952 -7.41807e-12 1.01353e-08 DIIS @DF-RHF iter 11: -76.06050043580991 -3.97904e-13 2.87983e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567429 2A -1.352008 3A -0.716550 4A -0.584054 5A -0.510080 Virtual: 6A 0.026657 7A 0.045380 8A 0.047508 9A 0.069092 10A 0.123216 11A 0.142099 12A 0.142167 13A 0.155951 14A 0.166863 15A 0.183256 16A 0.199553 17A 0.228773 18A 0.229162 19A 0.248659 20A 0.281464 21A 0.289498 22A 0.305134 23A 0.319053 24A 0.363389 25A 0.373655 26A 0.375003 27A 0.397070 28A 0.397274 29A 0.425659 30A 0.443228 31A 0.468545 32A 0.476740 33A 0.539055 34A 0.610748 35A 0.657307 36A 0.688023 37A 0.697566 38A 0.732080 39A 0.741208 40A 0.787248 41A 0.794308 42A 0.817462 43A 0.821799 44A 0.830246 45A 0.850200 46A 0.859978 47A 0.876830 48A 0.900633 49A 0.903787 50A 0.927815 51A 0.932468 52A 0.970853 53A 0.975980 54A 1.008460 55A 1.021486 56A 1.029045 57A 1.036815 58A 1.051559 59A 1.054732 60A 1.087584 61A 1.132008 62A 1.152865 63A 1.172013 64A 1.202162 65A 1.219116 66A 1.252640 67A 1.293486 68A 1.305147 69A 1.322780 70A 1.426151 71A 1.488757 72A 1.519606 73A 1.590678 74A 1.606040 75A 1.640896 76A 1.665706 77A 1.717745 78A 1.743495 79A 1.819237 80A 1.838295 81A 1.847835 82A 1.852222 83A 1.899174 84A 2.050545 85A 2.083991 86A 2.128705 87A 2.220231 88A 2.318146 89A 2.369453 90A 2.440041 91A 2.465614 92A 2.484680 93A 2.512349 94A 2.512850 95A 2.540236 96A 2.553648 97A 2.617994 98A 2.620438 99A 2.686893 100A 2.703191 101A 2.727797 102A 2.741602 103A 2.757895 104A 2.804582 105A 2.887226 106A 2.963831 107A 3.021657 108A 3.040778 109A 3.209737 110A 3.219890 111A 3.342973 112A 3.494340 113A 3.501155 114A 3.623533 115A 3.810024 116A 3.831671 117A 3.871633 118A 4.083486 119A 4.222716 120A 4.268440 121A 4.312094 122A 4.426658 123A 4.439538 124A 4.460600 125A 4.498653 126A 4.522396 127A 4.544207 128A 4.605157 129A 4.618628 130A 4.652075 131A 4.732671 132A 4.787736 133A 4.882932 134A 4.925644 135A 4.928277 136A 4.937467 137A 5.127698 138A 5.194648 139A 5.235939 140A 5.305779 141A 5.331538 142A 5.352069 143A 5.503632 144A 5.658783 145A 5.659382 146A 5.702843 147A 5.784158 148A 5.905306 149A 6.132877 150A 6.385681 151A 6.548188 152A 6.558247 153A 6.699261 154A 6.845279 155A 6.991081 156A 7.105007 157A 7.217497 158A 7.323709 159A 7.357645 160A 7.394247 161A 7.396543 162A 7.449703 163A 7.645827 164A 7.723465 165A 7.859226 166A 7.963155 167A 7.971690 168A 8.082422 169A 8.224079 170A 8.331937 171A 8.873683 172A 8.914532 173A 9.015864 174A 9.691907 175A 9.865513 176A 10.112550 177A 10.360600 178A 11.294623 179A 11.790833 180A 12.235623 181A 13.636804 182A 13.980927 183A 16.263260 184A 66.456837 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06050043580991 => Energetics <= Nuclear Repulsion Energy = 9.1685108101024753 One-Electron Energy = -122.9977801794840815 Two-Electron Energy = 37.7687689335716783 Total Energy = -76.0605004358099279 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: 27.8748 Y: -0.8649 Z: -0.0499 Electronic Dipole Moment: [e a0] X: -27.4248 Y: 0.2294 Z: 0.0646 Dipole Moment: [e a0] X: 0.4500 Y: -0.6355 Z: 0.0146 Total: 0.7788 Dipole Moment: [D] X: 1.1439 Y: -1.6152 Z: 0.0372 Total: 1.9795 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:37 2019 Module time: user time = 62.49 seconds = 1.04 minutes system time = 3.00 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 800.46 seconds = 13.34 minutes system time = 41.01 seconds = 0.68 minutes total time = 63 seconds = 1.05 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 05:51:37 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 1 5 4 179 179 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0605004358099137 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0652265051922542 [Eh] Opposite-Spin Energy = -0.2036529631198730 [Eh] Correlation Energy = -0.2688794683121273 [Eh] Total Energy = -76.3293799041220353 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217421683974181 [Eh] SCS Opposite-Spin Energy = -0.2443835557438476 [Eh] SCS Correlation Energy = -0.2661257241412657 [Eh] SCS Total Energy = -76.3266261599511751 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:51:38 2019 Module time: user time = 11.46 seconds = 0.19 minutes system time = 0.45 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 811.93 seconds = 13.53 minutes system time = 41.46 seconds = 0.69 minutes total time = 64 seconds = 1.07 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+(3)DMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 36.757200808764374 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06116005155286 -1.52061e+02 4.98133e-02 @DF-RHF iter 1: -152.05578340354944 5.37665e-03 1.19625e-02 @DF-RHF iter 2: -152.11019995698970 -5.44166e-02 6.44800e-03 DIIS @DF-RHF iter 3: -152.12500796508991 -1.48080e-02 1.24544e-03 DIIS @DF-RHF iter 4: -152.12626237756280 -1.25441e-03 3.33887e-04 DIIS @DF-RHF iter 5: -152.12641329563394 -1.50918e-04 7.63724e-05 DIIS @DF-RHF iter 6: -152.12642198193089 -8.68630e-06 1.98723e-05 DIIS @DF-RHF iter 7: -152.12642224710876 -2.65178e-07 8.05867e-06 DIIS @DF-RHF iter 8: -152.12642229224642 -4.51377e-08 1.31454e-06 DIIS @DF-RHF iter 9: -152.12642229482955 -2.58314e-09 3.16248e-07 DIIS @DF-RHF iter 10: -152.12642229498653 -1.56973e-10 5.33191e-08 DIIS @DF-RHF iter 11: -152.12642229499562 -9.09495e-12 1.35071e-08 DIIS @DF-RHF iter 12: -152.12642229499599 -3.69482e-13 3.46373e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321404 5A -0.742670 6A -0.694652 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785320 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961944 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000803 61A 1.019581 62A 1.024167 63A 1.036570 64A 1.053733 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186947 69A 1.188214 70A 1.233689 71A 1.239657 72A 1.247231 73A 1.293915 74A 1.308042 75A 1.395469 76A 1.430858 77A 1.490773 78A 1.513538 79A 1.563483 80A 1.571066 81A 1.638749 82A 1.650302 83A 1.710389 84A 1.728323 85A 1.816442 86A 1.828129 87A 1.951094 88A 1.997383 89A 2.061849 90A 2.095262 91A 2.135561 92A 2.263097 93A 2.310646 94A 2.317774 95A 2.328151 96A 2.416307 97A 2.448049 98A 2.463108 99A 2.478416 100A 2.493431 101A 2.506292 102A 2.509034 103A 2.567785 104A 2.614835 105A 2.667026 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780844 110A 2.823977 111A 2.858639 112A 2.910665 113A 2.932157 114A 3.011468 115A 3.014620 116A 3.024063 117A 3.750809 118A 3.788139 119A 3.789323 120A 4.032384 121A 4.083498 122A 4.088036 123A 4.191500 124A 4.233606 125A 4.242514 126A 4.256967 127A 4.286992 128A 4.311930 129A 4.341571 130A 4.413698 131A 4.417976 132A 4.476743 133A 4.481763 134A 4.482260 135A 4.502121 136A 4.558964 137A 4.606742 138A 4.733831 139A 4.749705 140A 4.850872 141A 4.890168 142A 5.042493 143A 5.114122 144A 5.174562 145A 5.181968 146A 5.241552 147A 5.285544 148A 5.320582 149A 5.361185 150A 5.436746 151A 5.598370 152A 5.650113 153A 5.744473 154A 5.773395 155A 6.242757 156A 6.373526 157A 6.515147 158A 6.569556 159A 6.791739 160A 6.792480 161A 6.928089 162A 6.993549 163A 7.164639 164A 7.174114 165A 7.284327 166A 7.309705 167A 7.312285 168A 7.334939 169A 7.359379 170A 7.369119 171A 7.394792 172A 7.443933 173A 7.468783 174A 7.545631 175A 7.598920 176A 7.741280 177A 7.932870 178A 7.936522 179A 8.019623 180A 8.091613 181A 8.890408 182A 8.921222 183A 15.870875 184A 16.998566 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642229499599 => Energetics <= Nuclear Repulsion Energy = 36.7572008087643738 One-Electron Energy = -282.8642572531275050 Two-Electron Energy = 93.9806341493671482 Total Energy = -152.1264222949959901 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0080 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:52:00 2019 Module time: user time = 63.76 seconds = 1.06 minutes system time = 3.02 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1128.12 seconds = 18.80 minutes system time = 60.98 seconds = 1.02 minutes total time = 86 seconds = 1.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF (Dimer Basis) // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 Gh(O) 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 Gh(H) 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 Gh(H) 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 9.151859801229991 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -75.91393435539955 -7.59139e+01 5.05434e-02 @DF-RHF iter 1: -76.03661934576064 -1.22685e-01 7.26531e-03 @DF-RHF iter 2: -76.05387810555770 -1.72588e-02 4.17317e-03 DIIS @DF-RHF iter 3: -76.05994083925586 -6.06273e-03 5.97199e-04 DIIS @DF-RHF iter 4: -76.06024978934049 -3.08950e-04 1.80334e-04 DIIS @DF-RHF iter 5: -76.06030043749676 -5.06482e-05 4.68970e-05 DIIS @DF-RHF iter 6: -76.06030433957214 -3.90208e-06 6.92153e-06 DIIS @DF-RHF iter 7: -76.06030440420345 -6.46313e-08 1.01120e-06 DIIS @DF-RHF iter 8: -76.06030440551680 -1.31335e-09 1.74922e-07 DIIS @DF-RHF iter 9: -76.06030440556296 -4.61569e-11 4.29527e-08 DIIS @DF-RHF iter 10: -76.06030440556590 -2.94165e-12 7.32789e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567902 2A -1.351193 3A -0.715651 4A -0.583781 5A -0.509943 Virtual: 6A 0.022023 7A 0.042412 8A 0.050524 9A 0.072864 10A 0.102408 11A 0.122590 12A 0.148905 13A 0.157083 14A 0.173908 15A 0.178801 16A 0.198555 17A 0.223682 18A 0.244495 19A 0.255148 20A 0.266154 21A 0.288912 22A 0.293902 23A 0.313262 24A 0.322302 25A 0.347824 26A 0.373243 27A 0.377029 28A 0.392295 29A 0.398518 30A 0.443474 31A 0.445146 32A 0.469600 33A 0.557241 34A 0.622022 35A 0.642545 36A 0.703064 37A 0.712416 38A 0.724705 39A 0.747407 40A 0.757668 41A 0.768154 42A 0.788366 43A 0.803903 44A 0.809731 45A 0.846395 46A 0.864580 47A 0.879579 48A 0.891675 49A 0.893033 50A 0.926269 51A 0.944718 52A 0.953058 53A 0.966845 54A 0.979894 55A 1.004621 56A 1.011620 57A 1.021507 58A 1.039745 59A 1.052998 60A 1.089087 61A 1.109381 62A 1.151303 63A 1.157428 64A 1.204423 65A 1.221829 66A 1.238222 67A 1.255226 68A 1.288684 69A 1.309551 70A 1.409645 71A 1.421711 72A 1.451135 73A 1.540083 74A 1.578268 75A 1.601182 76A 1.612020 77A 1.717305 78A 1.728679 79A 1.790465 80A 1.793815 81A 1.811233 82A 1.894210 83A 1.946535 84A 1.963668 85A 2.079837 86A 2.129703 87A 2.268993 88A 2.295483 89A 2.389286 90A 2.403227 91A 2.447829 92A 2.466306 93A 2.466468 94A 2.488652 95A 2.520617 96A 2.539239 97A 2.568795 98A 2.579345 99A 2.642697 100A 2.683716 101A 2.742902 102A 2.745283 103A 2.829866 104A 2.876395 105A 2.955050 106A 2.972919 107A 2.988329 108A 3.126849 109A 3.174811 110A 3.201307 111A 3.305550 112A 3.316654 113A 3.427608 114A 3.540484 115A 3.681359 116A 3.738689 117A 4.046310 118A 4.068851 119A 4.205286 120A 4.210832 121A 4.269527 122A 4.310012 123A 4.368082 124A 4.395663 125A 4.403219 126A 4.454131 127A 4.529588 128A 4.563802 129A 4.614950 130A 4.660852 131A 4.667519 132A 4.770244 133A 4.798045 134A 4.898494 135A 4.981012 136A 5.011276 137A 5.136978 138A 5.151270 139A 5.198671 140A 5.289871 141A 5.339595 142A 5.444380 143A 5.490466 144A 5.561868 145A 5.720756 146A 5.729792 147A 5.749907 148A 5.857531 149A 6.217347 150A 6.262206 151A 6.446830 152A 6.543050 153A 6.641347 154A 6.772624 155A 6.932653 156A 7.038694 157A 7.169483 158A 7.283178 159A 7.332889 160A 7.343314 161A 7.388150 162A 7.502499 163A 7.694718 164A 7.732932 165A 7.869224 166A 7.986507 167A 8.031954 168A 8.132728 169A 8.168828 170A 8.303756 171A 8.755720 172A 8.804673 173A 8.846545 174A 9.792234 175A 9.988957 176A 10.010113 177A 10.250739 178A 11.231752 179A 11.859056 180A 12.282246 181A 13.496714 182A 13.834963 183A 16.665447 184A 65.542272 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06030440556590 => Energetics <= Nuclear Repulsion Energy = 9.1518598012299908 One-Electron Energy = -122.9673873306533096 Two-Electron Energy = 37.7552231238574194 Total Energy = -76.0603044055659012 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: -26.8085 Y: 0.9072 Z: 0.0461 Electronic Dipole Moment: [e a0] X: 27.2084 Y: -0.2370 Z: -0.0638 Dipole Moment: [e a0] X: 0.3999 Y: 0.6702 Z: -0.0177 Total: 0.7807 Dipole Moment: [D] X: 1.0165 Y: 1.7036 Z: -0.0450 Total: 1.9843 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:52:04 2019 Module time: user time = 56.43 seconds = 0.94 minutes system time = 2.64 seconds = 0.04 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1187.11 seconds = 19.79 minutes system time = 63.84 seconds = 1.06 minutes total time = 90 seconds = 1.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF (Dimer Basis) // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 Gh(H) -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 Gh(H) -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 9.168510810102475 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.09374352200562 -7.60937e+01 5.19884e-02 @DF-RHF iter 1: -76.01271241054408 8.10311e-02 9.87868e-03 @DF-RHF iter 2: -76.04806593695440 -3.53535e-02 5.65830e-03 DIIS @DF-RHF iter 3: -76.05951141218661 -1.14455e-02 1.03498e-03 DIIS @DF-RHF iter 4: -76.06037417395862 -8.62762e-04 2.92520e-04 DIIS @DF-RHF iter 5: -76.06049300269643 -1.18829e-04 6.10283e-05 DIIS @DF-RHF iter 6: -76.06050019987629 -7.19718e-06 1.17806e-05 DIIS @DF-RHF iter 7: -76.06050042402462 -2.24148e-07 2.52645e-06 DIIS @DF-RHF iter 8: -76.06050043540687 -1.13822e-08 4.88271e-07 DIIS @DF-RHF iter 9: -76.06050043580214 -3.95275e-10 8.01289e-08 DIIS @DF-RHF iter 10: -76.06050043580944 -7.30438e-12 1.43335e-08 DIIS @DF-RHF iter 11: -76.06050043581001 -5.68434e-13 2.87983e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567429 2A -1.352008 3A -0.716550 4A -0.584054 5A -0.510080 Virtual: 6A 0.026657 7A 0.045380 8A 0.047508 9A 0.069092 10A 0.123216 11A 0.142099 12A 0.142167 13A 0.155951 14A 0.166863 15A 0.183256 16A 0.199553 17A 0.228773 18A 0.229162 19A 0.248659 20A 0.281464 21A 0.289498 22A 0.305134 23A 0.319053 24A 0.363389 25A 0.373655 26A 0.375003 27A 0.397070 28A 0.397274 29A 0.425659 30A 0.443228 31A 0.468545 32A 0.476740 33A 0.539055 34A 0.610748 35A 0.657307 36A 0.688023 37A 0.697566 38A 0.732080 39A 0.741208 40A 0.787248 41A 0.794308 42A 0.817462 43A 0.821799 44A 0.830246 45A 0.850200 46A 0.859978 47A 0.876830 48A 0.900633 49A 0.903787 50A 0.927815 51A 0.932468 52A 0.970853 53A 0.975980 54A 1.008460 55A 1.021486 56A 1.029045 57A 1.036815 58A 1.051559 59A 1.054732 60A 1.087584 61A 1.132008 62A 1.152865 63A 1.172013 64A 1.202162 65A 1.219116 66A 1.252640 67A 1.293486 68A 1.305147 69A 1.322780 70A 1.426151 71A 1.488757 72A 1.519606 73A 1.590678 74A 1.606040 75A 1.640896 76A 1.665706 77A 1.717745 78A 1.743495 79A 1.819237 80A 1.838295 81A 1.847835 82A 1.852222 83A 1.899174 84A 2.050545 85A 2.083991 86A 2.128705 87A 2.220231 88A 2.318146 89A 2.369453 90A 2.440041 91A 2.465614 92A 2.484680 93A 2.512349 94A 2.512850 95A 2.540236 96A 2.553648 97A 2.617994 98A 2.620438 99A 2.686893 100A 2.703191 101A 2.727797 102A 2.741602 103A 2.757895 104A 2.804582 105A 2.887226 106A 2.963831 107A 3.021657 108A 3.040778 109A 3.209737 110A 3.219890 111A 3.342973 112A 3.494340 113A 3.501155 114A 3.623533 115A 3.810024 116A 3.831671 117A 3.871633 118A 4.083486 119A 4.222716 120A 4.268440 121A 4.312094 122A 4.426658 123A 4.439538 124A 4.460600 125A 4.498653 126A 4.522396 127A 4.544207 128A 4.605157 129A 4.618628 130A 4.652075 131A 4.732671 132A 4.787736 133A 4.882932 134A 4.925644 135A 4.928277 136A 4.937467 137A 5.127698 138A 5.194648 139A 5.235939 140A 5.305779 141A 5.331538 142A 5.352069 143A 5.503632 144A 5.658783 145A 5.659382 146A 5.702843 147A 5.784158 148A 5.905306 149A 6.132877 150A 6.385681 151A 6.548188 152A 6.558247 153A 6.699261 154A 6.845279 155A 6.991081 156A 7.105007 157A 7.217497 158A 7.323709 159A 7.357645 160A 7.394247 161A 7.396543 162A 7.449703 163A 7.645827 164A 7.723465 165A 7.859226 166A 7.963155 167A 7.971690 168A 8.082422 169A 8.224079 170A 8.331937 171A 8.873683 172A 8.914532 173A 9.015864 174A 9.691907 175A 9.865513 176A 10.112550 177A 10.360600 178A 11.294623 179A 11.790833 180A 12.235623 181A 13.636804 182A 13.980927 183A 16.263260 184A 66.456837 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06050043581001 => Energetics <= Nuclear Repulsion Energy = 9.1685108101024753 One-Electron Energy = -122.9977801794841099 Two-Electron Energy = 37.7687689335716215 Total Energy = -76.0605004358100132 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: 27.8748 Y: -0.8649 Z: -0.0499 Electronic Dipole Moment: [e a0] X: -27.4248 Y: 0.2294 Z: 0.0646 Dipole Moment: [e a0] X: 0.4500 Y: -0.6355 Z: 0.0146 Total: 0.7788 Dipole Moment: [D] X: 1.1439 Y: -1.6152 Z: 0.0372 Total: 1.9795 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:52:08 2019 Module time: user time = 66.09 seconds = 1.10 minutes system time = 3.39 seconds = 0.06 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1253.87 seconds = 20.90 minutes system time = 67.30 seconds = 1.12 minutes total time = 94 seconds = 1.57 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF (Monomer Basis) // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 Running in c1 symmetry. Rotational constants: A = 22.40106 B = 0.43613 C = 0.42780 [cm^-1] Rotational constants: A = 671566.78075 B = 13074.91573 C = 12825.21808 [MHz] Nuclear repulsion = 9.151859801229991 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 32 Number of basis function: 92 Number of Cartesian functions: 105 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 92 92 0 0 0 0 ------------------------------------------------------- Total 92 92 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 58 Number of basis function: 196 Number of Cartesian functions: 241 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.8762179524E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -75.91393429010601 -7.59139e+01 7.14405e-02 @DF-RHF iter 1: -76.03657267051946 -1.22638e-01 6.97923e-03 @DF-RHF iter 2: -76.05383191167161 -1.72592e-02 4.57043e-03 DIIS @DF-RHF iter 3: -76.05989396197008 -6.06205e-03 6.54287e-04 DIIS @DF-RHF iter 4: -76.06020286537102 -3.08903e-04 2.08154e-04 DIIS @DF-RHF iter 5: -76.06025344407787 -5.05787e-05 6.13065e-05 DIIS @DF-RHF iter 6: -76.06025733051690 -3.88644e-06 7.98333e-06 DIIS @DF-RHF iter 7: -76.06025739501364 -6.44967e-08 1.10485e-06 DIIS @DF-RHF iter 8: -76.06025739632487 -1.31124e-09 2.02015e-07 DIIS @DF-RHF iter 9: -76.06025739637121 -4.63416e-11 6.07083e-08 DIIS @DF-RHF iter 10: -76.06025739637408 -2.87059e-12 1.02957e-08 DIIS @DF-RHF iter 11: -76.06025739637396 1.27898e-13 2.02832e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567921 2A -1.351229 3A -0.715682 4A -0.583818 5A -0.509953 Virtual: 6A 0.029390 7A 0.047658 8A 0.135955 9A 0.158710 10A 0.175019 11A 0.182947 12A 0.227258 13A 0.244832 14A 0.265201 15A 0.300562 16A 0.310470 17A 0.365683 18A 0.437247 19A 0.466027 20A 0.599516 21A 0.657884 22A 0.708394 23A 0.722271 24A 0.731780 25A 0.829909 26A 0.845864 27A 0.892067 28A 0.912422 29A 0.919144 30A 0.922136 31A 0.930306 32A 0.962598 33A 1.020693 34A 1.043237 35A 1.082776 36A 1.108850 37A 1.175651 38A 1.180927 39A 1.261136 40A 1.510266 41A 1.539124 42A 1.583908 43A 1.804657 44A 1.815371 45A 1.984919 46A 2.116348 47A 2.262437 48A 2.316009 49A 2.326311 50A 2.418055 51A 2.420032 52A 2.442546 53A 2.479102 54A 2.679160 55A 2.698987 56A 2.769076 57A 2.820592 58A 2.883713 59A 3.649716 60A 3.744467 61A 4.015621 62A 4.082977 63A 4.170498 64A 4.244181 65A 4.293815 66A 4.377368 67A 4.378585 68A 4.403745 69A 4.513915 70A 4.721613 71A 4.837345 72A 5.140774 73A 5.149159 74A 5.255188 75A 5.321625 76A 5.518199 77A 5.668928 78A 6.172626 79A 6.519163 80A 6.714252 81A 6.894789 82A 7.136217 83A 7.256573 84A 7.310696 85A 7.314218 86A 7.330750 87A 7.362090 88A 7.534823 89A 7.905533 90A 7.921341 91A 8.798257 92A 15.699357 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06025739637396 => Energetics <= Nuclear Repulsion Energy = 9.1518598012299908 One-Electron Energy = -122.9670296014660096 Two-Electron Energy = 37.7549124038620647 Total Energy = -76.0602573963739559 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: -26.8085 Y: 0.9072 Z: 0.0461 Electronic Dipole Moment: [e a0] X: 27.2082 Y: -0.2370 Z: -0.0638 Dipole Moment: [e a0] X: 0.3997 Y: 0.6702 Z: -0.0177 Total: 0.7806 Dipole Moment: [D] X: 1.0159 Y: 1.7036 Z: -0.0450 Total: 1.9840 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:52:12 2019 Module time: user time = 41.66 seconds = 0.69 minutes system time = 2.11 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1295.65 seconds = 21.59 minutes system time = 69.44 seconds = 1.16 minutes total time = 98 seconds = 1.63 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF (Monomer Basis) // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 10.73354 B = 0.44090 C = 0.43234 [cm^-1] Rotational constants: A = 321783.46886 B = 13217.75462 C = 12961.20020 [MHz] Nuclear repulsion = 9.168510810102475 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 32 Number of basis function: 92 Number of Cartesian functions: 105 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 92 92 0 0 0 0 ------------------------------------------------------- Total 92 92 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 58 Number of basis function: 196 Number of Cartesian functions: 241 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.8662240919E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.09374341145407 -7.60937e+01 1.03950e-01 @DF-RHF iter 1: -76.01265087126546 8.10925e-02 1.39660e-02 @DF-RHF iter 2: -76.04799556281462 -3.53447e-02 7.99970e-03 DIIS @DF-RHF iter 3: -76.05943473133951 -1.14392e-02 1.19449e-03 DIIS @DF-RHF iter 4: -76.06029710643335 -8.62375e-04 4.13374e-04 DIIS @DF-RHF iter 5: -76.06041574139611 -1.18635e-04 7.60155e-05 DIIS @DF-RHF iter 6: -76.06042292324507 -7.18185e-06 1.66444e-05 DIIS @DF-RHF iter 7: -76.06042314698259 -2.23738e-07 3.30480e-06 DIIS @DF-RHF iter 8: -76.06042315834117 -1.13586e-08 4.68005e-07 DIIS @DF-RHF iter 9: -76.06042315873339 -3.92220e-10 1.13549e-07 DIIS @DF-RHF iter 10: -76.06042315874078 -7.38964e-12 2.02821e-08 DIIS @DF-RHF iter 11: -76.06042315874112 -3.41061e-13 4.08210e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567610 2A -1.352115 3A -0.716655 4A -0.584147 5A -0.510096 Virtual: 6A 0.029413 7A 0.047664 8A 0.135964 9A 0.158621 10A 0.175083 11A 0.182938 12A 0.227426 13A 0.244912 14A 0.265212 15A 0.300655 16A 0.310539 17A 0.365747 18A 0.437650 19A 0.466334 20A 0.599628 21A 0.658052 22A 0.708468 23A 0.722234 24A 0.731715 25A 0.830486 26A 0.846048 27A 0.891750 28A 0.912804 29A 0.918951 30A 0.922345 31A 0.930473 32A 0.962780 33A 1.021524 34A 1.043721 35A 1.083030 36A 1.109251 37A 1.176081 38A 1.181543 39A 1.260456 40A 1.510907 41A 1.538859 42A 1.584941 43A 1.803871 44A 1.816760 45A 1.987424 46A 2.117837 47A 2.262666 48A 2.316440 49A 2.325987 50A 2.418488 51A 2.420412 52A 2.442753 53A 2.478670 54A 2.677862 55A 2.698561 56A 2.770988 57A 2.820991 58A 2.884732 59A 3.652860 60A 3.746792 61A 4.017121 62A 4.084956 63A 4.171821 64A 4.246720 65A 4.294776 66A 4.378229 67A 4.378434 68A 4.405447 69A 4.515382 70A 4.724062 71A 4.842498 72A 5.144690 73A 5.154177 74A 5.258726 75A 5.327981 76A 5.523365 77A 5.671849 78A 6.175403 79A 6.518697 80A 6.714837 81A 6.898328 82A 7.138257 83A 7.258988 84A 7.315563 85A 7.317196 86A 7.330646 87A 7.362740 88A 7.540015 89A 7.911043 90A 7.924556 91A 8.807607 92A 15.753133 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06042315874112 => Energetics <= Nuclear Repulsion Energy = 9.1685108101024753 One-Electron Energy = -122.9966251286649310 Two-Electron Energy = 37.7676911598213536 Total Energy = -76.0604231587411022 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: 27.8748 Y: -0.8649 Z: -0.0499 Electronic Dipole Moment: [e a0] X: -27.4244 Y: 0.2283 Z: 0.0646 Dipole Moment: [e a0] X: 0.4505 Y: -0.6365 Z: 0.0147 Total: 0.7799 Dipole Moment: [D] X: 1.1449 Y: -1.6179 Z: 0.0373 Total: 1.9824 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:52:15 2019 Module time: user time = 42.22 seconds = 0.70 minutes system time = 1.97 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1338.00 seconds = 22.30 minutes system time = 71.42 seconds = 1.19 minutes total time = 101 seconds = 1.68 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT Charge Transfer // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer Basis SAPT // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer Basis SAPT // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 36.757200808764374 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.08748142614519 -1.52087e+02 4.24793e-02 @DF-RHF iter 1: -152.06089403969301 2.65874e-02 1.17979e-02 @DF-RHF iter 2: -152.11080740067001 -4.99134e-02 6.38399e-03 DIIS @DF-RHF iter 3: -152.12513874928291 -1.43313e-02 1.18120e-03 DIIS @DF-RHF iter 4: -152.12624348441844 -1.10474e-03 3.34352e-04 DIIS @DF-RHF iter 5: -152.12640717652772 -1.63692e-04 9.79240e-05 DIIS @DF-RHF iter 6: -152.12642106663779 -1.38901e-05 3.97215e-05 DIIS @DF-RHF iter 7: -152.12642217567054 -1.10903e-06 9.18806e-06 DIIS @DF-RHF iter 8: -152.12642228937190 -1.13701e-07 1.79879e-06 DIIS @DF-RHF iter 9: -152.12642229475000 -5.37810e-09 3.98821e-07 DIIS @DF-RHF iter 10: -152.12642229498218 -2.32177e-10 6.90378e-08 DIIS @DF-RHF iter 11: -152.12642229499551 -1.33298e-11 1.45676e-08 DIIS @DF-RHF iter 12: -152.12642229499639 -8.81073e-13 3.65352e-09 DIIS @DF-RHF iter 13: -152.12642229499573 6.53699e-13 8.76373e-10 DIIS @DF-RHF iter 14: -152.12642229499596 -2.27374e-13 1.93633e-10 DIIS @DF-RHF iter 15: -152.12642229499579 1.70530e-13 3.40825e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321404 5A -0.742670 6A -0.694652 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785320 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961944 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000803 61A 1.019581 62A 1.024167 63A 1.036570 64A 1.053733 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186947 69A 1.188214 70A 1.233689 71A 1.239657 72A 1.247231 73A 1.293915 74A 1.308042 75A 1.395469 76A 1.430858 77A 1.490773 78A 1.513538 79A 1.563483 80A 1.571066 81A 1.638749 82A 1.650302 83A 1.710389 84A 1.728323 85A 1.816442 86A 1.828129 87A 1.951094 88A 1.997383 89A 2.061849 90A 2.095262 91A 2.135561 92A 2.263097 93A 2.310646 94A 2.317774 95A 2.328151 96A 2.416307 97A 2.448049 98A 2.463108 99A 2.478416 100A 2.493431 101A 2.506292 102A 2.509034 103A 2.567785 104A 2.614835 105A 2.667026 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780844 110A 2.823977 111A 2.858639 112A 2.910665 113A 2.932157 114A 3.011468 115A 3.014620 116A 3.024063 117A 3.750809 118A 3.788139 119A 3.789323 120A 4.032384 121A 4.083498 122A 4.088036 123A 4.191500 124A 4.233606 125A 4.242514 126A 4.256967 127A 4.286992 128A 4.311930 129A 4.341571 130A 4.413698 131A 4.417976 132A 4.476743 133A 4.481763 134A 4.482260 135A 4.502121 136A 4.558964 137A 4.606742 138A 4.733831 139A 4.749705 140A 4.850872 141A 4.890168 142A 5.042493 143A 5.114122 144A 5.174562 145A 5.181968 146A 5.241552 147A 5.285544 148A 5.320582 149A 5.361185 150A 5.436746 151A 5.598370 152A 5.650113 153A 5.744473 154A 5.773395 155A 6.242757 156A 6.373526 157A 6.515147 158A 6.569556 159A 6.791739 160A 6.792480 161A 6.928089 162A 6.993549 163A 7.164639 164A 7.174114 165A 7.284327 166A 7.309705 167A 7.312285 168A 7.334939 169A 7.359379 170A 7.369119 171A 7.394792 172A 7.443933 173A 7.468783 174A 7.545631 175A 7.598920 176A 7.741280 177A 7.932870 178A 7.936522 179A 8.019623 180A 8.091613 181A 8.890408 182A 8.921222 183A 15.870875 184A 16.998566 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642229499579 => Energetics <= Nuclear Repulsion Energy = 36.7572008087643738 One-Electron Energy = -282.8642571346770751 Two-Electron Energy = 93.9806340309169030 Total Energy = -152.1264222949957912 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0080 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:52:49 2019 Module time: user time = 62.90 seconds = 1.05 minutes system time = 2.80 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1761.44 seconds = 29.36 minutes system time = 96.93 seconds = 1.62 minutes total time = 135 seconds = 2.25 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Nuclear repulsion = 36.757200808764374 Reference energy = -152.126422294995791 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.213E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.467E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264222949957912 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161668425374 [Eh] Opposite-Spin Energy = -0.4078654083767444 [Eh] Correlation Energy = -0.5396815752192818 [Eh] Total Energy = -152.6661038702150677 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387222808458 [Eh] SCS Opposite-Spin Energy = -0.4894384900520933 [Eh] SCS Correlation Energy = -0.5333772123329391 [Eh] SCS Total Energy = -152.6597995073287279 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002589748628 0.002748877866 -0.000075053403 2 0.000801085567 -0.002180705422 0.000052275534 3 -0.002987199960 -0.000645116468 0.000023604658 4 0.001379069694 -0.002264778955 0.000052878060 5 -0.000896117422 0.001125311154 -0.001852221619 6 -0.000886586506 0.001216411825 0.001798516769 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:53:02 2019 Module time: user time = 201.66 seconds = 3.36 minutes system time = 9.54 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 1900.20 seconds = 31.67 minutes system time = 103.67 seconds = 1.73 minutes total time = 148 seconds = 2.47 minutes Based on options and gradient (rms=1.98E-03), recommend projecting translations and projecting rotations. hessian() will perform frequency computation by finite difference of analytic gradients. ------------------------------------------------------------- Using finite-differences of gradients to determine vibrational frequencies and normal modes. Resulting frequencies are only valid at stationary points. Generating geometries for use with 3-point formula. Displacement size will be 1.00e-03. Number of atoms is 6. Number of irreps is 1. Number of SALCS is 12. Translations projected? 1. Rotations projected? 1. Index of salcs per irrep: 1 : 0 1 2 3 4 5 6 7 8 9 10 11 Number of SALC's per irrep: Irrep 1: 12 Number of geometries (including reference) is 25. Number of displacements per irrep: Irrep 1: 24 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 1 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479099291389 -0.052835656515 0.005103157262 15.994914619560 H -1.833401924719 0.836939910113 -0.016170498695 1.007825032070 H -0.520898178811 0.065787464561 -0.000246690305 1.007825032070 O 1.407388920200 0.049989726584 -0.004848696398 15.994914619560 H 1.748242252415 -0.409821036497 0.765770378253 1.007825032070 H 1.744153480826 -0.447739364935 -0.753391667822 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25640 B = 0.21710 C = 0.21709 [cm^-1] Rotational constants: A = 217541.29561 B = 6508.55990 C = 6508.20454 [MHz] Nuclear repulsion = 36.755852399388857 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2837803105E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.16508467876730 -1.52165e+02 5.23060e-02 @DF-RHF iter 1: -152.04868576083933 1.16399e-01 8.99162e-03 @DF-RHF iter 2: -152.10767159027012 -5.89858e-02 6.97785e-03 DIIS @DF-RHF iter 3: -152.12487019695732 -1.71986e-02 1.29678e-03 DIIS @DF-RHF iter 4: -152.12621793870065 -1.34774e-03 3.62596e-04 DIIS @DF-RHF iter 5: -152.12640281085939 -1.84872e-04 1.01488e-04 DIIS @DF-RHF iter 6: -152.12641669483926 -1.38840e-05 2.84973e-05 DIIS @DF-RHF iter 7: -152.12641790940904 -1.21457e-06 9.64866e-06 DIIS @DF-RHF iter 8: -152.12641804322010 -1.33811e-07 2.02894e-06 DIIS @DF-RHF iter 9: -152.12641805061006 -7.38996e-09 3.85669e-07 DIIS @DF-RHF iter 10: -152.12641805084746 -2.37407e-10 8.48780e-08 DIIS @DF-RHF iter 11: -152.12641805085764 -1.01750e-11 1.63796e-08 DIIS @DF-RHF iter 12: -152.12641805085775 -1.13687e-13 4.54010e-09 DIIS @DF-RHF iter 13: -152.12641805085781 -5.68434e-14 9.20390e-10 DIIS @DF-RHF iter 14: -152.12641805085772 8.52651e-14 1.67062e-10 DIIS @DF-RHF iter 15: -152.12641805085789 -1.70530e-13 4.78125e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592651 2A -20.534874 3A -1.380442 4A -1.321381 5A -0.742678 6A -0.694607 7A -0.614748 8A -0.558682 9A -0.530883 10A -0.480523 Virtual: 11A 0.022824 12A 0.045519 13A 0.046914 14A 0.076138 15A 0.121608 16A 0.142402 17A 0.164024 18A 0.169598 19A 0.177400 20A 0.186745 21A 0.215297 22A 0.218561 23A 0.234960 24A 0.244008 25A 0.270776 26A 0.272713 27A 0.299822 28A 0.313274 29A 0.367461 30A 0.371855 31A 0.372681 32A 0.413330 33A 0.413989 34A 0.440688 35A 0.443306 36A 0.456418 37A 0.486737 38A 0.580701 39A 0.593298 40A 0.610685 41A 0.671405 42A 0.706948 43A 0.718406 44A 0.729700 45A 0.753948 46A 0.777433 47A 0.785306 48A 0.796980 49A 0.828574 50A 0.831144 51A 0.860570 52A 0.893619 53A 0.906670 54A 0.933292 55A 0.945818 56A 0.961947 57A 0.968159 58A 0.972667 59A 0.988387 60A 1.000793 61A 1.019589 62A 1.024156 63A 1.036556 64A 1.053764 65A 1.071820 66A 1.126798 67A 1.155236 68A 1.186940 69A 1.188192 70A 1.233680 71A 1.239669 72A 1.247178 73A 1.293917 74A 1.308036 75A 1.395444 76A 1.430844 77A 1.490720 78A 1.513525 79A 1.563511 80A 1.571049 81A 1.638734 82A 1.650231 83A 1.710298 84A 1.728313 85A 1.816445 86A 1.828122 87A 1.951096 88A 1.997424 89A 2.061835 90A 2.095208 91A 2.135610 92A 2.263089 93A 2.310664 94A 2.317786 95A 2.328121 96A 2.416307 97A 2.448005 98A 2.463085 99A 2.478401 100A 2.493466 101A 2.506334 102A 2.509017 103A 2.567759 104A 2.614821 105A 2.666923 106A 2.688510 107A 2.752450 108A 2.753491 109A 2.780941 110A 2.823883 111A 2.858624 112A 2.910658 113A 2.932112 114A 3.011381 115A 3.014637 116A 3.023938 117A 3.750862 118A 3.788116 119A 3.789295 120A 4.032366 121A 4.083402 122A 4.088038 123A 4.191483 124A 4.233450 125A 4.242493 126A 4.256927 127A 4.286902 128A 4.311936 129A 4.341450 130A 4.413658 131A 4.417947 132A 4.476674 133A 4.481754 134A 4.482189 135A 4.502085 136A 4.558987 137A 4.606710 138A 4.733783 139A 4.749690 140A 4.850937 141A 4.890150 142A 5.042393 143A 5.113994 144A 5.174552 145A 5.181884 146A 5.241567 147A 5.285526 148A 5.320559 149A 5.361108 150A 5.436628 151A 5.598179 152A 5.650033 153A 5.744295 154A 5.773275 155A 6.242738 156A 6.373518 157A 6.515139 158A 6.569553 159A 6.791743 160A 6.792445 161A 6.928065 162A 6.993551 163A 7.164527 164A 7.174101 165A 7.284346 166A 7.309682 167A 7.312353 168A 7.334867 169A 7.359364 170A 7.369122 171A 7.394767 172A 7.443684 173A 7.468607 174A 7.545689 175A 7.598867 176A 7.741056 177A 7.932819 178A 7.936511 179A 8.019338 180A 8.091560 181A 8.890393 182A 8.921068 183A 15.870116 184A 16.996688 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12641805085789 => Energetics <= Nuclear Repulsion Energy = 36.7558523993888571 One-Electron Energy = -282.8616040645201792 Two-Electron Energy = 93.9793336142734574 Total Energy = -152.1264180508578647 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: 1.0666 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0773 Y: 0.0151 Z: -0.0031 Total: 1.0775 Dipole Moment: [D] X: 2.7383 Y: 0.0384 Z: -0.0080 Total: 2.7386 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:53:06 2019 Module time: user time = 65.49 seconds = 1.09 minutes system time = 2.56 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1965.93 seconds = 32.77 minutes system time = 106.25 seconds = 1.77 minutes total time = 152 seconds = 2.53 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479099291389 -0.052835656515 0.005103157262 15.994914619560 H -1.833401924719 0.836939910113 -0.016170498695 1.007825032070 H -0.520898178811 0.065787464561 -0.000246690305 1.007825032070 O 1.407388920200 0.049989726584 -0.004848696398 15.994914619560 H 1.748242252415 -0.409821036497 0.765770378253 1.007825032070 H 1.744153480826 -0.447739364935 -0.753391667822 1.007825032070 Nuclear repulsion = 36.755852399388857 Reference energy = -152.126418050857893 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.590E-04 CGR 6 0 1 5.236E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.708E-06 CGR 9 1 0 4.463E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264180508578931 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318175560012332 [Eh] Opposite-Spin Energy = -0.4078690976303732 [Eh] Correlation Energy = -0.5396866536316064 [Eh] Total Energy = -152.6661047044894985 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439391853337444 [Eh] SCS Opposite-Spin Energy = -0.4894429171564478 [Eh] SCS Correlation Energy = -0.5333821024901921 [Eh] SCS Total Energy = -152.6598001533480726 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002383672086 0.002785787351 -0.000075458583 2 0.000837454348 -0.002248078427 0.000053861930 3 -0.002821232467 -0.000614448936 0.000022430398 4 0.001382488417 -0.002265227540 0.000052877373 5 -0.000895959321 0.001125420957 -0.001852714427 6 -0.000886423060 0.001216546595 0.001799003309 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:53:19 2019 Module time: user time = 199.42 seconds = 3.32 minutes system time = 9.30 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 2099.86 seconds = 35.00 minutes system time = 112.99 seconds = 1.88 minutes total time = 165 seconds = 2.75 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.478902079069 -0.052829940892 0.005102578023 15.994914619560 H -1.833556360988 0.836947004755 -0.016170850438 1.007825032070 H -0.521055602306 0.065789478715 -0.000246860082 1.007825032070 O 1.407231437352 0.049984288008 -0.004848145352 15.994914619560 H 1.748082701341 -0.409828105595 0.765770871199 1.007825032070 H 1.743994356104 -0.447745801558 -0.753391191810 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25642 B = 0.21715 C = 0.21714 [cm^-1] Rotational constants: A = 217541.96685 B = 6509.96845 C = 6509.61234 [MHz] Nuclear repulsion = 36.758549523370654 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2823219478E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.00894429371164 -1.52009e+02 7.32003e-02 @DF-RHF iter 1: -152.06985054096009 -6.09062e-02 1.10394e-02 @DF-RHF iter 2: -152.11227796376710 -4.24274e-02 6.13431e-03 DIIS @DF-RHF iter 3: -152.12540693338013 -1.31290e-02 1.01336e-03 DIIS @DF-RHF iter 4: -152.12629041902767 -8.83486e-04 2.95272e-04 DIIS @DF-RHF iter 5: -152.12641453241096 -1.24113e-04 8.66248e-05 DIIS @DF-RHF iter 6: -152.12642544843209 -1.09160e-05 3.70067e-05 DIIS @DF-RHF iter 7: -152.12642638107354 -9.32641e-07 7.40884e-06 DIIS @DF-RHF iter 8: -152.12642646419062 -8.31171e-08 1.48426e-06 DIIS @DF-RHF iter 9: -152.12642646787714 -3.68652e-09 3.05616e-07 DIIS @DF-RHF iter 10: -152.12642646803522 -1.58082e-10 8.96886e-08 DIIS @DF-RHF iter 11: -152.12642646804886 -1.36424e-11 1.53887e-08 DIIS @DF-RHF iter 12: -152.12642646804895 -8.52651e-14 3.26442e-09 DIIS @DF-RHF iter 13: -152.12642646804949 -5.40012e-13 6.72557e-10 DIIS @DF-RHF iter 14: -152.12642646804892 5.68434e-13 1.77378e-10 DIIS @DF-RHF iter 15: -152.12642646804920 -2.84217e-13 4.60874e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592633 2A -20.534858 3A -1.380427 4A -1.321428 5A -0.742662 6A -0.694697 7A -0.614732 8A -0.558664 9A -0.530885 10A -0.480534 Virtual: 11A 0.022828 12A 0.045522 13A 0.046910 14A 0.076139 15A 0.121610 16A 0.142407 17A 0.164025 18A 0.169596 19A 0.177401 20A 0.186736 21A 0.215305 22A 0.218568 23A 0.234967 24A 0.244007 25A 0.270779 26A 0.272709 27A 0.299832 28A 0.313284 29A 0.367466 30A 0.371862 31A 0.372705 32A 0.413343 33A 0.414033 34A 0.440689 35A 0.443313 36A 0.456426 37A 0.486762 38A 0.580719 39A 0.593303 40A 0.610724 41A 0.671422 42A 0.706946 43A 0.718393 44A 0.729709 45A 0.753948 46A 0.777412 47A 0.785333 48A 0.797015 49A 0.828579 50A 0.831168 51A 0.860581 52A 0.893654 53A 0.906666 54A 0.933270 55A 0.945835 56A 0.961941 57A 0.968161 58A 0.972692 59A 0.988429 60A 1.000812 61A 1.019573 62A 1.024178 63A 1.036584 64A 1.053703 65A 1.071838 66A 1.126798 67A 1.155255 68A 1.186954 69A 1.188236 70A 1.233698 71A 1.239645 72A 1.247283 73A 1.293913 74A 1.308047 75A 1.395494 76A 1.430872 77A 1.490825 78A 1.513552 79A 1.563454 80A 1.571084 81A 1.638764 82A 1.650372 83A 1.710480 84A 1.728333 85A 1.816439 86A 1.828136 87A 1.951093 88A 1.997342 89A 2.061863 90A 2.095316 91A 2.135512 92A 2.263105 93A 2.310628 94A 2.317762 95A 2.328180 96A 2.416307 97A 2.448094 98A 2.463132 99A 2.478432 100A 2.493396 101A 2.506252 102A 2.509052 103A 2.567811 104A 2.614850 105A 2.667128 106A 2.688526 107A 2.752483 108A 2.753442 109A 2.780747 110A 2.824071 111A 2.858654 112A 2.910672 113A 2.932202 114A 3.011556 115A 3.014604 116A 3.024189 117A 3.750756 118A 3.788161 119A 3.789352 120A 4.032403 121A 4.083594 122A 4.088035 123A 4.191516 124A 4.233761 125A 4.242535 126A 4.257008 127A 4.287082 128A 4.311925 129A 4.341691 130A 4.413737 131A 4.418005 132A 4.476811 133A 4.481771 134A 4.482330 135A 4.502158 136A 4.558941 137A 4.606774 138A 4.733880 139A 4.749719 140A 4.850807 141A 4.890185 142A 5.042593 143A 5.114249 144A 5.174573 145A 5.182052 146A 5.241537 147A 5.285563 148A 5.320605 149A 5.361261 150A 5.436864 151A 5.598563 152A 5.650193 153A 5.744650 154A 5.773515 155A 6.242776 156A 6.373534 157A 6.515155 158A 6.569558 159A 6.791735 160A 6.792516 161A 6.928114 162A 6.993546 163A 7.164750 164A 7.174127 165A 7.284308 166A 7.309728 167A 7.312218 168A 7.335011 169A 7.359394 170A 7.369117 171A 7.394816 172A 7.444183 173A 7.468960 174A 7.545573 175A 7.598974 176A 7.741504 177A 7.932922 178A 7.936533 179A 8.019910 180A 8.091667 181A 8.890424 182A 8.921376 183A 15.871632 184A 17.000449 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642646804920 => Energetics <= Nuclear Repulsion Energy = 36.7585495233706538 One-Electron Energy = -282.8669106540974099 Two-Electron Energy = 93.9819346626775314 Total Energy = -152.1264264680492317 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: 1.0660 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0768 Y: 0.0151 Z: -0.0031 Total: 1.0769 Dipole Moment: [D] X: 2.7370 Y: 0.0385 Z: -0.0080 Total: 2.7373 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:53:24 2019 Module time: user time = 63.62 seconds = 1.06 minutes system time = 2.66 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2164.79 seconds = 36.08 minutes system time = 115.81 seconds = 1.93 minutes total time = 170 seconds = 2.83 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.478902079069 -0.052829940892 0.005102578023 15.994914619560 H -1.833556360988 0.836947004755 -0.016170850438 1.007825032070 H -0.521055602306 0.065789478715 -0.000246860082 1.007825032070 O 1.407231437352 0.049984288008 -0.004848145352 15.994914619560 H 1.748082701341 -0.409828105595 0.765770871199 1.007825032070 H 1.743994356104 -0.447745801558 -0.753391191810 1.007825032070 Nuclear repulsion = 36.758549523370654 Reference energy = -152.126426468049203 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.190E-05 CGR 7 0 1 1.336E-05 CGR 8 0 1 1.711E-06 CGR 9 1 0 4.470E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264264680492033 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318147779755078 [Eh] Opposite-Spin Energy = -0.4078617206435615 [Eh] Correlation Energy = -0.5396764986190693 [Eh] Total Energy = -152.6661029666682623 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439382593251693 [Eh] SCS Opposite-Spin Energy = -0.4894340647722738 [Eh] SCS Correlation Energy = -0.5333723240974431 [Eh] SCS Total Energy = -152.6597987921466597 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002796050974 0.002712015534 -0.000074650051 2 0.000764695806 -0.002113343818 0.000050689481 3 -0.003153371828 -0.000675819617 0.000024780400 4 0.001375650148 -0.002264330338 0.000052878821 5 -0.000896275317 0.001125201318 -0.001851727769 6 -0.000886749779 0.001216276922 0.001798029118 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:53:37 2019 Module time: user time = 203.18 seconds = 3.39 minutes system time = 8.81 seconds = 0.15 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 2304.35 seconds = 38.41 minutes system time = 121.96 seconds = 2.03 minutes total time = 183 seconds = 3.05 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052875637675 0.005103174960 15.994914619560 H -1.833380085744 0.837353373183 -0.016174776042 1.007825032070 H -0.520973950053 0.066034875640 -0.000247086153 1.007825032070 O 1.407311149641 0.049993045915 -0.004848711881 15.994914619560 H 1.748106160023 -0.409857188708 0.765772607275 1.007825032070 H 1.744012829378 -0.447782237046 -0.753389258803 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25368 B = 0.21713 C = 0.21712 [cm^-1] Rotational constants: A = 217459.79638 B = 6509.25323 C = 6508.97066 [MHz] Nuclear repulsion = 36.755288204251180 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2833402510E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06058089965126 -1.52061e+02 7.33094e-02 @DF-RHF iter 1: -152.05580917099363 4.77173e-03 1.19578e-02 @DF-RHF iter 2: -152.11018842509560 -5.43793e-02 6.44594e-03 DIIS @DF-RHF iter 3: -152.12498876122052 -1.48003e-02 1.24512e-03 DIIS @DF-RHF iter 4: -152.12624405086444 -1.25529e-03 3.34298e-04 DIIS @DF-RHF iter 5: -152.12639570558488 -1.51655e-04 7.66580e-05 DIIS @DF-RHF iter 6: -152.12640452688669 -8.82130e-06 1.97456e-05 DIIS @DF-RHF iter 7: -152.12640479854258 -2.71656e-07 8.22121e-06 DIIS @DF-RHF iter 8: -152.12640484667500 -4.81324e-08 1.41513e-06 DIIS @DF-RHF iter 9: -152.12640484979525 -3.12025e-09 3.44565e-07 DIIS @DF-RHF iter 10: -152.12640484998855 -1.93296e-10 8.42282e-08 DIIS @DF-RHF iter 11: -152.12640485000017 -1.16245e-11 1.56018e-08 DIIS @DF-RHF iter 12: -152.12640485000088 -7.10543e-13 4.12528e-09 DIIS @DF-RHF iter 13: -152.12640485000085 2.84217e-14 9.42729e-10 DIIS @DF-RHF iter 14: -152.12640485000060 2.55795e-13 2.22136e-10 DIIS @DF-RHF iter 15: -152.12640485000082 -2.27374e-13 4.48611e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592639 2A -20.534919 3A -1.380432 4A -1.321320 5A -0.742668 6A -0.694493 7A -0.614726 8A -0.558688 9A -0.530886 10A -0.480522 Virtual: 11A 0.022827 12A 0.045522 13A 0.046908 14A 0.076142 15A 0.121609 16A 0.142404 17A 0.164020 18A 0.169605 19A 0.177406 20A 0.186737 21A 0.215293 22A 0.218561 23A 0.234953 24A 0.244012 25A 0.270783 26A 0.272708 27A 0.299801 28A 0.313258 29A 0.367464 30A 0.371856 31A 0.372690 32A 0.413332 33A 0.414002 34A 0.440684 35A 0.443291 36A 0.456423 37A 0.486702 38A 0.580697 39A 0.593300 40A 0.610683 41A 0.671409 42A 0.706954 43A 0.718390 44A 0.729698 45A 0.753954 46A 0.777438 47A 0.785328 48A 0.797014 49A 0.828565 50A 0.831155 51A 0.860570 52A 0.893616 53A 0.906671 54A 0.933281 55A 0.945824 56A 0.961874 57A 0.968158 58A 0.972668 59A 0.988407 60A 1.000788 61A 1.019577 62A 1.024162 63A 1.036542 64A 1.053586 65A 1.071817 66A 1.126786 67A 1.155221 68A 1.186946 69A 1.188218 70A 1.233693 71A 1.239674 72A 1.247184 73A 1.293887 74A 1.308040 75A 1.395461 76A 1.430790 77A 1.490727 78A 1.513629 79A 1.563314 80A 1.571039 81A 1.638718 82A 1.650132 83A 1.710307 84A 1.728317 85A 1.816490 86A 1.828134 87A 1.951226 88A 1.997151 89A 2.061842 90A 2.095263 91A 2.135373 92A 2.263104 93A 2.310640 94A 2.317738 95A 2.328192 96A 2.416276 97A 2.448038 98A 2.463154 99A 2.478461 100A 2.493439 101A 2.506203 102A 2.509075 103A 2.567802 104A 2.614827 105A 2.667002 106A 2.688515 107A 2.752462 108A 2.753469 109A 2.780829 110A 2.823935 111A 2.858639 112A 2.910605 113A 2.931952 114A 3.011283 115A 3.014471 116A 3.024182 117A 3.750320 118A 3.788125 119A 3.789279 120A 4.032355 121A 4.083466 122A 4.088014 123A 4.191483 124A 4.233112 125A 4.242479 126A 4.256910 127A 4.286819 128A 4.311803 129A 4.341115 130A 4.413594 131A 4.417810 132A 4.476579 133A 4.481756 134A 4.482121 135A 4.502075 136A 4.559032 137A 4.606741 138A 4.733745 139A 4.749706 140A 4.850587 141A 4.890167 142A 5.042042 143A 5.113897 144A 5.174557 145A 5.182024 146A 5.241102 147A 5.285445 148A 5.320310 149A 5.360738 150A 5.435986 151A 5.597964 152A 5.650074 153A 5.743898 154A 5.773088 155A 6.242752 156A 6.373568 157A 6.515149 158A 6.569453 159A 6.791747 160A 6.792465 161A 6.928050 162A 6.993584 163A 7.164427 164A 7.174024 165A 7.284238 166A 7.309747 167A 7.311839 168A 7.334541 169A 7.359318 170A 7.369158 171A 7.394483 172A 7.443752 173A 7.468700 174A 7.545526 175A 7.598816 176A 7.740548 177A 7.932815 178A 7.936519 179A 8.019402 180A 8.090880 181A 8.890406 182A 8.920348 183A 15.868938 184A 16.993819 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12640485000082 => Energetics <= Nuclear Repulsion Energy = 36.7552882042511797 One-Electron Energy = -282.8607991917883737 Two-Electron Energy = 93.9791061375363626 Total Energy = -152.1264048500008244 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: 1.0663 Y: 0.0429 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0275 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0153 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7376 Y: 0.0390 Z: -0.0080 Total: 2.7379 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:53:41 2019 Module time: user time = 65.97 seconds = 1.10 minutes system time = 2.77 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2370.84 seconds = 39.51 minutes system time = 124.77 seconds = 2.08 minutes total time = 187 seconds = 3.12 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052875637675 0.005103174960 15.994914619560 H -1.833380085744 0.837353373183 -0.016174776042 1.007825032070 H -0.520973950053 0.066034875640 -0.000247086153 1.007825032070 O 1.407311149641 0.049993045915 -0.004848711881 15.994914619560 H 1.748106160023 -0.409857188708 0.765772607275 1.007825032070 H 1.744012829378 -0.447782237046 -0.753389258803 1.007825032070 Nuclear repulsion = 36.755288204251180 Reference energy = -152.126404850000824 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.583E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.360E-03 CGR 4 0 1 5.455E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.332E-05 CGR 7 0 1 1.340E-05 CGR 8 0 1 1.712E-06 CGR 9 1 0 4.477E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264048500008244 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318207800026169 [Eh] Opposite-Spin Energy = -0.4078801471508317 [Eh] Correlation Energy = -0.5397009271534485 [Eh] Total Energy = -152.6661057771542858 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439402600008723 [Eh] SCS Opposite-Spin Energy = -0.4894561765809980 [Eh] SCS Correlation Energy = -0.5333964365818703 [Eh] SCS Total Energy = -152.6598012865827059 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002688440881 0.002342957229 -0.000065223765 2 0.000690581849 -0.001812885559 0.000043381656 3 -0.002974187160 -0.000604845452 0.000022668950 4 0.001376116329 -0.002267399116 0.000052876862 5 -0.000895275292 0.001125532248 -0.001852118326 6 -0.000885676601 0.001216640649 0.001798414622 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:53:54 2019 Module time: user time = 205.30 seconds = 3.42 minutes system time = 9.24 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 2510.17 seconds = 41.84 minutes system time = 131.24 seconds = 2.19 minutes total time = 200 seconds = 3.33 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052789959732 0.005102560325 15.994914619560 H -1.833578199963 0.836533541685 -0.016166573092 1.007825032070 H -0.520979831064 0.065542067636 -0.000246464234 1.007825032070 O 1.407309207911 0.049980968676 -0.004848129869 15.994914619560 H 1.748218793733 -0.409791953384 0.765768642177 1.007825032070 H 1.744135007552 -0.447702929447 -0.753393600829 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25914 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217623.47811 B = 6509.27499 C = 6508.84608 [MHz] Nuclear repulsion = 36.759114012809789 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2827621505E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06669332357117 -1.52067e+02 3.60094e-02 @DF-RHF iter 1: -152.05761679975387 9.07652e-03 6.86110e-03 @DF-RHF iter 2: -152.11002576379755 -5.24090e-02 4.45444e-03 DIIS @DF-RHF iter 3: -152.12511974829550 -1.50940e-02 1.15449e-03 DIIS @DF-RHF iter 4: -152.12625705252597 -1.13730e-03 2.40382e-04 DIIS @DF-RHF iter 5: -152.12642372606032 -1.66674e-04 9.65066e-05 DIIS @DF-RHF iter 6: -152.12643820521015 -1.44791e-05 3.47939e-05 DIIS @DF-RHF iter 7: -152.12643927076357 -1.06555e-06 9.87008e-06 DIIS @DF-RHF iter 8: -152.12643940175820 -1.30995e-07 1.81266e-06 DIIS @DF-RHF iter 9: -152.12643940805691 -6.29871e-09 3.20688e-07 DIIS @DF-RHF iter 10: -152.12643940838618 -3.29266e-10 1.14882e-07 DIIS @DF-RHF iter 11: -152.12643940840832 -2.21405e-11 1.91747e-08 DIIS @DF-RHF iter 12: -152.12643940840877 -4.54747e-13 3.97489e-09 DIIS @DF-RHF iter 13: -152.12643940840880 -2.84217e-14 5.45849e-10 DIIS @DF-RHF iter 14: -152.12643940840900 -1.98952e-13 2.22565e-10 DIIS @DF-RHF iter 15: -152.12643940840900 0.00000e+00 4.39607e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592645 2A -20.534813 3A -1.380438 4A -1.321489 5A -0.742672 6A -0.694811 7A -0.614753 8A -0.558658 9A -0.530881 10A -0.480535 Virtual: 11A 0.022826 12A 0.045520 13A 0.046915 14A 0.076135 15A 0.121609 16A 0.142406 17A 0.164029 18A 0.169588 19A 0.177395 20A 0.186744 21A 0.215310 22A 0.218569 23A 0.234974 24A 0.244003 25A 0.270772 26A 0.272715 27A 0.299853 28A 0.313300 29A 0.367462 30A 0.371860 31A 0.372696 32A 0.413341 33A 0.414020 34A 0.440694 35A 0.443327 36A 0.456420 37A 0.486798 38A 0.580723 39A 0.593301 40A 0.610726 41A 0.671418 42A 0.706941 43A 0.718408 44A 0.729710 45A 0.753942 46A 0.777406 47A 0.785311 48A 0.796981 49A 0.828588 50A 0.831156 51A 0.860580 52A 0.893658 53A 0.906665 54A 0.933281 55A 0.945829 56A 0.962014 57A 0.968162 58A 0.972691 59A 0.988408 60A 1.000817 61A 1.019584 62A 1.024172 63A 1.036598 64A 1.053881 65A 1.071841 66A 1.126810 67A 1.155270 68A 1.186948 69A 1.188211 70A 1.233685 71A 1.239640 72A 1.247278 73A 1.293944 74A 1.308043 75A 1.395477 76A 1.430925 77A 1.490819 78A 1.513448 79A 1.563652 80A 1.571094 81A 1.638781 82A 1.650472 83A 1.710471 84A 1.728330 85A 1.816393 86A 1.828125 87A 1.950963 88A 1.997613 89A 2.061856 90A 2.095260 91A 2.135750 92A 2.263089 93A 2.310651 94A 2.317809 95A 2.328108 96A 2.416338 97A 2.448060 98A 2.463062 99A 2.478371 100A 2.493424 101A 2.506383 102A 2.508993 103A 2.567769 104A 2.614843 105A 2.667049 106A 2.688521 107A 2.752471 108A 2.753464 109A 2.780859 110A 2.824019 111A 2.858639 112A 2.910725 113A 2.932363 114A 3.011654 115A 3.014770 116A 3.023947 117A 3.751296 118A 3.788153 119A 3.789368 120A 4.032413 121A 4.083529 122A 4.088059 123A 4.191517 124A 4.234098 125A 4.242549 126A 4.257025 127A 4.287163 128A 4.312059 129A 4.342028 130A 4.413802 131A 4.418141 132A 4.476907 133A 4.481769 134A 4.482399 135A 4.502168 136A 4.558895 137A 4.606743 138A 4.733916 139A 4.749703 140A 4.851154 141A 4.890169 142A 5.042945 143A 5.114345 144A 5.174567 145A 5.181914 146A 5.242001 147A 5.285646 148A 5.320850 149A 5.361635 150A 5.437509 151A 5.598778 152A 5.650152 153A 5.745038 154A 5.773711 155A 6.242762 156A 6.373484 157A 6.515146 158A 6.569659 159A 6.791731 160A 6.792495 161A 6.928129 162A 6.993513 163A 7.164848 164A 7.174205 165A 7.284408 166A 7.309661 167A 7.312742 168A 7.335332 169A 7.359441 170A 7.369080 171A 7.395103 172A 7.444115 173A 7.468870 174A 7.545736 175A 7.599024 176A 7.742014 177A 7.932926 178A 7.936525 179A 8.019844 180A 8.092350 181A 8.890411 182A 8.922095 183A 15.872798 184A 17.003334 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12643940840900 => Energetics <= Nuclear Repulsion Energy = 36.7591140128097891 One-Electron Energy = -282.8677154979251327 Two-Electron Energy = 93.9821620767063308 Total Energy = -152.1264394084089986 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: 1.0663 Y: 0.0418 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0269 Z: 0.0006 Dipole Moment: [e a0] X: 1.0771 Y: 0.0149 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7378 Y: 0.0379 Z: -0.0080 Total: 2.7381 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:53:59 2019 Module time: user time = 69.68 seconds = 1.16 minutes system time = 2.75 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2580.29 seconds = 43.00 minutes system time = 134.03 seconds = 2.23 minutes total time = 205 seconds = 3.42 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052789959732 0.005102560325 15.994914619560 H -1.833578199963 0.836533541685 -0.016166573092 1.007825032070 H -0.520979831064 0.065542067636 -0.000246464234 1.007825032070 O 1.407309207911 0.049980968676 -0.004848129869 15.994914619560 H 1.748218793733 -0.409791953384 0.765768642177 1.007825032070 H 1.744135007552 -0.447702929447 -0.753393600829 1.007825032070 Nuclear repulsion = 36.759114012809789 Reference energy = -152.126439408408999 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.580E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.358E-03 CGR 4 0 1 5.443E-04 CGR 5 0 1 1.585E-04 CGR 6 0 1 5.092E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.707E-06 CGR 9 1 0 4.457E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264394084089986 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318115572682150 [Eh] Opposite-Spin Energy = -0.4078506814266475 [Eh] Correlation Energy = -0.5396622386948624 [Eh] Total Energy = -152.6661016471038579 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439371857560717 [Eh] SCS Opposite-Spin Energy = -0.4894208177119770 [Eh] SCS Correlation Energy = -0.5333580034680486 [Eh] SCS Total Energy = -152.6597974118770367 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002490460995 0.003155652199 -0.000084910006 2 0.000912111276 -0.002549380378 0.000061195748 3 -0.003000140019 -0.000685386766 0.000024541025 4 0.001382018313 -0.002262150065 0.000052880798 5 -0.000896957142 0.001125086662 -0.001852320128 6 -0.000887493421 0.001216178350 0.001798612563 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:54:12 2019 Module time: user time = 208.72 seconds = 3.48 minutes system time = 9.56 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 2719.33 seconds = 45.32 minutes system time = 140.84 seconds = 2.35 minutes total time = 218 seconds = 3.63 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005066659397 15.994914619560 H -1.833480519930 0.836942410780 -0.015867284770 1.007825032070 H -0.520976305890 0.065790238852 0.000031189483 1.007825032070 O 1.407310067558 0.049986714147 -0.004854987481 15.994914619560 H 1.748277224190 -0.409654544196 0.765814881304 1.007825032070 H 1.743961728665 -0.447908678179 -0.753338172937 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25646 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217543.32734 B = 6509.27151 C = 6508.90121 [MHz] Nuclear repulsion = 36.757241363830218 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830448137E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.11546995922191 -1.52115e+02 7.37253e-02 @DF-RHF iter 1: -152.05748980870609 5.79802e-02 1.21225e-02 @DF-RHF iter 2: -152.10994147648159 -5.24517e-02 6.57990e-03 DIIS @DF-RHF iter 3: -152.12513052010422 -1.51890e-02 1.21095e-03 DIIS @DF-RHF iter 4: -152.12624920977751 -1.11869e-03 3.32596e-04 DIIS @DF-RHF iter 5: -152.12640761694345 -1.58407e-04 9.97114e-05 DIIS @DF-RHF iter 6: -152.12642115810954 -1.35412e-05 4.18874e-05 DIIS @DF-RHF iter 7: -152.12642250197302 -1.34386e-06 9.69395e-06 DIIS @DF-RHF iter 8: -152.12642264549413 -1.43521e-07 1.99746e-06 DIIS @DF-RHF iter 9: -152.12642265247209 -6.97796e-09 4.14812e-07 DIIS @DF-RHF iter 10: -152.12642265271577 -2.43688e-10 9.07197e-08 DIIS @DF-RHF iter 11: -152.12642265272891 -1.31308e-11 1.36158e-08 DIIS @DF-RHF iter 12: -152.12642265272905 -1.42109e-13 2.60736e-09 DIIS @DF-RHF iter 13: -152.12642265272905 0.00000e+00 6.42538e-10 DIIS @DF-RHF iter 14: -152.12642265272899 5.68434e-14 1.71987e-10 DIIS @DF-RHF iter 15: -152.12642265272905 -5.68434e-14 3.98570e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534865 3A -1.380435 4A -1.321406 5A -0.742670 6A -0.694655 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215302 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270777 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413335 33A 0.414012 34A 0.440689 35A 0.443310 36A 0.456422 37A 0.486751 38A 0.580710 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785320 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945827 56A 0.961946 57A 0.968160 58A 0.972680 59A 0.988408 60A 1.000803 61A 1.019581 62A 1.024167 63A 1.036571 64A 1.053736 65A 1.071829 66A 1.126798 67A 1.155246 68A 1.186945 69A 1.188216 70A 1.233689 71A 1.239657 72A 1.247232 73A 1.293916 74A 1.308042 75A 1.395469 76A 1.430859 77A 1.490774 78A 1.513537 79A 1.563486 80A 1.571067 81A 1.638750 82A 1.650305 83A 1.710390 84A 1.728323 85A 1.816441 86A 1.828129 87A 1.951092 88A 1.997387 89A 2.061849 90A 2.095262 91A 2.135565 92A 2.263096 93A 2.310646 94A 2.317774 95A 2.328150 96A 2.416308 97A 2.448049 98A 2.463107 99A 2.478415 100A 2.493431 101A 2.506294 102A 2.509034 103A 2.567785 104A 2.614836 105A 2.667026 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780844 110A 2.823977 111A 2.858639 112A 2.910666 113A 2.932162 114A 3.011471 115A 3.014625 116A 3.024061 117A 3.750819 118A 3.788139 119A 3.789324 120A 4.032385 121A 4.083498 122A 4.088037 123A 4.191500 124A 4.233616 125A 4.242515 126A 4.256969 127A 4.286996 128A 4.311933 129A 4.341580 130A 4.413698 131A 4.417981 132A 4.476746 133A 4.481763 134A 4.482263 135A 4.502122 136A 4.558963 137A 4.606742 138A 4.733833 139A 4.749705 140A 4.850878 141A 4.890168 142A 5.042503 143A 5.114126 144A 5.174562 145A 5.181967 146A 5.241561 147A 5.285546 148A 5.320588 149A 5.361194 150A 5.436762 151A 5.598379 152A 5.650114 153A 5.744485 154A 5.773401 155A 6.242757 156A 6.373525 157A 6.515147 158A 6.569558 159A 6.791735 160A 6.792484 161A 6.928090 162A 6.993548 163A 7.164643 164A 7.174117 165A 7.284328 166A 7.309704 167A 7.312295 168A 7.334947 169A 7.359380 170A 7.369119 171A 7.394798 172A 7.443937 173A 7.468785 174A 7.545633 175A 7.598923 176A 7.741295 177A 7.932871 178A 7.936522 179A 8.019628 180A 8.091628 181A 8.890408 182A 8.921240 183A 15.870915 184A 16.998665 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642265272905 => Energetics <= Nuclear Repulsion Energy = 36.7572413638302180 One-Electron Energy = -282.8643306780067519 Two-Electron Energy = 93.9806666614474864 Total Energy = -152.1264226527290475 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: 1.0663 Y: 0.0423 Z: -0.0031 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0005 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0027 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0067 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:54:16 2019 Module time: user time = 64.42 seconds = 1.07 minutes system time = 2.67 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2784.20 seconds = 46.40 minutes system time = 143.54 seconds = 2.39 minutes total time = 222 seconds = 3.70 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005066659397 15.994914619560 H -1.833480519930 0.836942410780 -0.015867284770 1.007825032070 H -0.520976305890 0.065790238852 0.000031189483 1.007825032070 O 1.407310067558 0.049986714147 -0.004854987481 15.994914619560 H 1.748277224190 -0.409654544196 0.765814881304 1.007825032070 H 1.743961728665 -0.447908678179 -0.753338172937 1.007825032070 Nuclear repulsion = 36.757241363830218 Reference energy = -152.126422652729048 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.211E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.709E-06 CGR 9 1 0 4.466E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264226527290475 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318160707593958 [Eh] Opposite-Spin Energy = -0.4078651017699948 [Eh] Correlation Energy = -0.5396811725293906 [Eh] Total Energy = -152.6661038252584319 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439386902531319 [Eh] SCS Opposite-Spin Energy = -0.4894381221239937 [Eh] SCS Correlation Energy = -0.5333768123771256 [Eh] SCS Total Energy = -152.6597994651061754 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002587794366 0.002757265711 -0.000076652183 2 0.000803365150 -0.002188334211 0.000051840932 3 -0.002987539166 -0.000645853172 0.000028359917 4 0.001379103865 -0.002264792898 0.000049307053 5 -0.000897740058 0.001124995011 -0.001851762586 6 -0.000884984155 0.001216719559 0.001798906867 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:54:29 2019 Module time: user time = 199.03 seconds = 3.32 minutes system time = 9.58 seconds = 0.16 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 2918.81 seconds = 48.65 minutes system time = 150.45 seconds = 2.51 minutes total time = 235 seconds = 3.92 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005139075888 15.994914619560 H -1.833477765777 0.836944504087 -0.016474064363 1.007825032070 H -0.520977475227 0.065786704424 -0.000524739869 1.007825032070 O 1.407310289994 0.049987300444 -0.004841854269 15.994914619560 H 1.748047729566 -0.409994597896 0.765726368147 1.007825032070 H 1.744186108265 -0.447576488314 -0.753444686695 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25635 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217539.88745 B = 6509.26715 C = 6508.90509 [MHz] Nuclear repulsion = 36.757158715326483 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830580777E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.15956747179837 -1.52160e+02 7.39530e-02 @DF-RHF iter 1: -152.05071345541006 1.08854e-01 1.26239e-02 @DF-RHF iter 2: -152.10805488231370 -5.73414e-02 6.92154e-03 DIIS @DF-RHF iter 3: -152.12494437103715 -1.68895e-02 1.27847e-03 DIIS @DF-RHF iter 4: -152.12623008830710 -1.28572e-03 3.53716e-04 DIIS @DF-RHF iter 5: -152.12640659009293 -1.76502e-04 1.02462e-04 DIIS @DF-RHF iter 6: -152.12642042650185 -1.38364e-05 4.29994e-05 DIIS @DF-RHF iter 7: -152.12642177185089 -1.34535e-06 9.67700e-06 DIIS @DF-RHF iter 8: -152.12642191396085 -1.42110e-07 2.02410e-06 DIIS @DF-RHF iter 9: -152.12642192133717 -7.37631e-09 3.73414e-07 DIIS @DF-RHF iter 10: -152.12642192155027 -2.13106e-10 8.07022e-08 DIIS @DF-RHF iter 11: -152.12642192155874 -8.46967e-12 1.43798e-08 DIIS @DF-RHF iter 12: -152.12642192155920 -4.54747e-13 3.68408e-09 DIIS @DF-RHF iter 13: -152.12642192155906 1.42109e-13 8.01853e-10 DIIS @DF-RHF iter 14: -152.12642192155897 8.52651e-14 1.60903e-10 DIIS @DF-RHF iter 15: -152.12642192155940 -4.26326e-13 3.34126e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534867 3A -1.380435 4A -1.321403 5A -0.742670 6A -0.694649 7A -0.614739 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076139 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234963 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299826 28A 0.313278 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486749 38A 0.580710 39A 0.593301 40A 0.610704 41A 0.671413 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777423 47A 0.785320 48A 0.796998 49A 0.828576 50A 0.831156 51A 0.860575 52A 0.893636 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961943 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000802 61A 1.019581 62A 1.024167 63A 1.036570 64A 1.053730 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186945 69A 1.188216 70A 1.233689 71A 1.239658 72A 1.247229 73A 1.293915 74A 1.308042 75A 1.395469 76A 1.430856 77A 1.490772 78A 1.513540 79A 1.563479 80A 1.571066 81A 1.638749 82A 1.650298 83A 1.710387 84A 1.728323 85A 1.816443 86A 1.828129 87A 1.951097 88A 1.997378 89A 2.061849 90A 2.095262 91A 2.135557 92A 2.263097 93A 2.310646 94A 2.317773 95A 2.328152 96A 2.416306 97A 2.448049 98A 2.463109 99A 2.478417 100A 2.493431 101A 2.506291 102A 2.509035 103A 2.567786 104A 2.614835 105A 2.667025 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780844 110A 2.823976 111A 2.858639 112A 2.910664 113A 2.932153 114A 3.011464 115A 3.014618 116A 3.024066 117A 3.750799 118A 3.788139 119A 3.789322 120A 4.032384 121A 4.083497 122A 4.088036 123A 4.191499 124A 4.233595 125A 4.242513 126A 4.256966 127A 4.286988 128A 4.311928 129A 4.341561 130A 4.413694 131A 4.417973 132A 4.476739 133A 4.481762 134A 4.482257 135A 4.502120 136A 4.558965 137A 4.606742 138A 4.733829 139A 4.749705 140A 4.850866 141A 4.890168 142A 5.042484 143A 5.114117 144A 5.174562 145A 5.181969 146A 5.241542 147A 5.285542 148A 5.320577 149A 5.361175 150A 5.436730 151A 5.598361 152A 5.650112 153A 5.744461 154A 5.773388 155A 6.242757 156A 6.373527 157A 6.515147 158A 6.569554 159A 6.791737 160A 6.792483 161A 6.928088 162A 6.993549 163A 7.164634 164A 7.174113 165A 7.284325 166A 7.309706 167A 7.312276 168A 7.334931 169A 7.359378 170A 7.369120 171A 7.394785 172A 7.443929 173A 7.468781 174A 7.545629 175A 7.598918 176A 7.741264 177A 7.932869 178A 7.936522 179A 8.019619 180A 8.091597 181A 8.890408 182A 8.921204 183A 15.870833 184A 16.998463 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642192155940 => Energetics <= Nuclear Repulsion Energy = 36.7571587153264829 One-Electron Energy = -282.8641808538839655 Two-Electron Energy = 93.9806002169980701 Total Energy = -152.1264219215594267 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: 1.0663 Y: 0.0423 Z: -0.0044 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0008 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0036 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0384 Z: -0.0092 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:54:34 2019 Module time: user time = 61.98 seconds = 1.03 minutes system time = 3.02 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2981.26 seconds = 49.69 minutes system time = 153.50 seconds = 2.56 minutes total time = 240 seconds = 4.00 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005139075888 15.994914619560 H -1.833477765777 0.836944504087 -0.016474064363 1.007825032070 H -0.520977475227 0.065786704424 -0.000524739869 1.007825032070 O 1.407310289994 0.049987300444 -0.004841854269 15.994914619560 H 1.748047729566 -0.409994597896 0.765726368147 1.007825032070 H 1.744186108265 -0.447576488314 -0.753444686695 1.007825032070 Nuclear repulsion = 36.757158715326483 Reference energy = -152.126421921559398 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.216E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.467E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264219215593982 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318162663332398 [Eh] Opposite-Spin Energy = -0.4078657255731834 [Eh] Correlation Energy = -0.5396819919064232 [Eh] Total Energy = -152.6661039134658324 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387554444133 [Eh] SCS Opposite-Spin Energy = -0.4894388706878200 [Eh] SCS Correlation Energy = -0.5333776261322333 [Eh] SCS Total Energy = -152.6597995476916196 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002591634881 0.002740344114 -0.000073443692 2 0.000798777350 -0.002172958241 0.000052701062 3 -0.002986761997 -0.000644351867 0.000018847523 4 0.001379005753 -0.002264726737 0.000056447113 5 -0.000894480514 0.001125608888 -0.001852632293 6 -0.000888175469 0.001216083843 0.001798080287 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:54:47 2019 Module time: user time = 201.12 seconds = 3.35 minutes system time = 9.99 seconds = 0.17 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 3120.40 seconds = 52.01 minutes system time = 160.47 seconds = 2.67 minutes total time = 253 seconds = 4.22 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833980915258 0.837034877844 -0.016172102383 1.007825032070 H -0.520948309674 0.065840090410 -0.000247617192 1.007825032070 O 1.407338282779 0.049980153108 -0.004848308150 15.994914619560 H 1.748176255485 -0.409841826115 0.765770867733 1.007825032070 H 1.744087300455 -0.447759586429 -0.753391192028 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25589 B = 0.21712 C = 0.21710 [cm^-1] Rotational constants: A = 217526.22719 B = 6508.98200 C = 6508.64008 [MHz] Nuclear repulsion = 36.755320470911592 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2835409299E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.01803142294023 -1.52018e+02 7.32362e-02 @DF-RHF iter 1: -152.06749304731562 -4.94616e-02 1.03681e-02 @DF-RHF iter 2: -152.11176935864853 -4.42763e-02 6.22608e-03 DIIS @DF-RHF iter 3: -152.12532165953587 -1.35523e-02 9.63395e-04 DIIS @DF-RHF iter 4: -152.12626410672763 -9.42447e-04 2.83805e-04 DIIS @DF-RHF iter 5: -152.12639965943151 -1.35553e-04 8.98521e-05 DIIS @DF-RHF iter 6: -152.12641174226320 -1.20828e-05 3.48507e-05 DIIS @DF-RHF iter 7: -152.12641273927727 -9.97014e-07 7.37846e-06 DIIS @DF-RHF iter 8: -152.12641283364604 -9.43688e-08 1.57364e-06 DIIS @DF-RHF iter 9: -152.12641283769722 -4.05117e-09 3.21717e-07 DIIS @DF-RHF iter 10: -152.12641283789540 -1.98185e-10 1.03135e-07 DIIS @DF-RHF iter 11: -152.12641283791393 -1.85310e-11 1.65831e-08 DIIS @DF-RHF iter 12: -152.12641283791419 -2.55795e-13 3.21932e-09 DIIS @DF-RHF iter 13: -152.12641283791450 -3.12639e-13 6.11966e-10 DIIS @DF-RHF iter 14: -152.12641283791487 -3.69482e-13 5.86286e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592640 2A -20.534886 3A -1.380431 4A -1.321312 5A -0.742667 6A -0.694619 7A -0.614727 8A -0.558616 9A -0.530871 10A -0.480512 Virtual: 11A 0.022828 12A 0.045522 13A 0.046908 14A 0.076142 15A 0.121607 16A 0.142406 17A 0.164024 18A 0.169600 19A 0.177402 20A 0.186731 21A 0.215301 22A 0.218570 23A 0.234971 24A 0.244001 25A 0.270771 26A 0.272693 27A 0.299827 28A 0.313286 29A 0.367463 30A 0.371849 31A 0.372688 32A 0.413336 33A 0.414007 34A 0.440684 35A 0.443291 36A 0.456424 37A 0.486719 38A 0.580728 39A 0.593297 40A 0.610705 41A 0.671420 42A 0.706942 43A 0.718357 44A 0.729721 45A 0.753962 46A 0.777405 47A 0.785319 48A 0.796978 49A 0.828562 50A 0.831155 51A 0.860550 52A 0.893609 53A 0.906641 54A 0.933270 55A 0.945833 56A 0.961922 57A 0.968160 58A 0.972674 59A 0.988416 60A 1.000812 61A 1.019562 62A 1.024163 63A 1.036575 64A 1.053628 65A 1.071847 66A 1.126780 67A 1.155226 68A 1.186937 69A 1.188198 70A 1.233663 71A 1.239643 72A 1.247259 73A 1.293855 74A 1.307985 75A 1.395433 76A 1.430855 77A 1.490806 78A 1.513494 79A 1.563379 80A 1.571129 81A 1.638761 82A 1.650406 83A 1.710380 84A 1.728259 85A 1.816462 86A 1.828132 87A 1.950908 88A 1.997224 89A 2.061839 90A 2.095266 91A 2.135455 92A 2.263079 93A 2.310618 94A 2.317734 95A 2.328143 96A 2.416297 97A 2.448043 98A 2.463067 99A 2.478443 100A 2.493363 101A 2.506205 102A 2.508980 103A 2.567766 104A 2.614775 105A 2.667077 106A 2.688519 107A 2.752476 108A 2.753507 109A 2.780886 110A 2.823948 111A 2.858643 112A 2.910644 113A 2.932142 114A 3.011468 115A 3.014526 116A 3.024122 117A 3.750470 118A 3.788106 119A 3.789330 120A 4.032366 121A 4.083380 122A 4.087810 123A 4.191511 124A 4.233777 125A 4.242496 126A 4.256838 127A 4.286898 128A 4.311763 129A 4.341761 130A 4.413725 131A 4.417892 132A 4.476564 133A 4.481767 134A 4.482412 135A 4.502081 136A 4.558760 137A 4.606731 138A 4.733738 139A 4.749672 140A 4.850405 141A 4.890165 142A 5.042067 143A 5.114025 144A 5.174560 145A 5.181490 146A 5.241290 147A 5.285457 148A 5.320450 149A 5.361151 150A 5.436180 151A 5.597907 152A 5.650032 153A 5.744407 154A 5.773480 155A 6.242366 156A 6.373510 157A 6.515149 158A 6.569688 159A 6.791696 160A 6.792436 161A 6.927929 162A 6.993115 163A 7.164569 164A 7.174071 165A 7.284196 166A 7.309690 167A 7.311973 168A 7.334942 169A 7.359322 170A 7.369083 171A 7.394627 172A 7.443758 173A 7.468771 174A 7.545656 175A 7.598888 176A 7.741073 177A 7.932854 178A 7.936521 179A 8.019164 180A 8.091413 181A 8.890405 182A 8.920204 183A 15.869583 184A 16.995261 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12641283791487 => Energetics <= Nuclear Repulsion Energy = 36.7553204709115917 One-Electron Energy = -282.8609055160829371 Two-Electron Energy = 93.9791722072564681 Total Energy = -152.1264128379148701 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: 1.0659 Y: 0.0424 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0109 Y: -0.0273 Z: 0.0007 Dipole Moment: [e a0] X: 1.0768 Y: 0.0152 Z: -0.0031 Total: 1.0769 Dipole Moment: [D] X: 2.7369 Y: 0.0386 Z: -0.0080 Total: 2.7372 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:54:51 2019 Module time: user time = 63.49 seconds = 1.06 minutes system time = 3.35 seconds = 0.06 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3184.29 seconds = 53.07 minutes system time = 163.88 seconds = 2.73 minutes total time = 257 seconds = 4.28 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833980915258 0.837034877844 -0.016172102383 1.007825032070 H -0.520948309674 0.065840090410 -0.000247617192 1.007825032070 O 1.407338282779 0.049980153108 -0.004848308150 15.994914619560 H 1.748176255485 -0.409841826115 0.765770867733 1.007825032070 H 1.744087300455 -0.447759586429 -0.753391192028 1.007825032070 Nuclear repulsion = 36.755320470911592 Reference energy = -152.126412837914870 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.582E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.360E-03 CGR 4 0 1 5.452E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.289E-05 CGR 7 0 1 1.339E-05 CGR 8 0 1 1.712E-06 CGR 9 1 0 4.476E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264128379148701 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318185868660981 [Eh] Opposite-Spin Energy = -0.4078737331861260 [Eh] Correlation Energy = -0.5396923200522240 [Eh] Total Energy = -152.6661051579670811 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439395289553660 [Eh] SCS Opposite-Spin Energy = -0.4894484798233512 [Eh] SCS Correlation Energy = -0.5333880087787172 [Eh] SCS Total Energy = -152.6598008466935994 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002691070368 0.002528060049 -0.000069810570 2 0.000653020523 -0.001921745352 0.000046196089 3 -0.002942324930 -0.000683745645 0.000024462786 4 0.001380701442 -0.002264500436 0.000052860824 5 -0.000896001965 0.001125413055 -0.001852320261 6 -0.000886465437 0.001216518329 0.001798611132 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:55:04 2019 Module time: user time = 197.06 seconds = 3.28 minutes system time = 10.59 seconds = 0.18 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 3317.86 seconds = 55.30 minutes system time = 171.12 seconds = 2.85 minutes total time = 270 seconds = 4.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 8 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.832977370449 0.836852037023 -0.016169246750 1.007825032070 H -0.521005471443 0.065736852866 -0.000245933194 1.007825032070 O 1.407282074773 0.049993861483 -0.004848533600 15.994914619560 H 1.748148698271 -0.409807315977 0.765770381719 1.007825032070 H 1.744060536475 -0.447725580064 -0.753391667603 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25692 B = 0.21714 C = 0.21712 [cm^-1] Rotational constants: A = 217557.03657 B = 6509.54622 C = 6509.17667 [MHz] Nuclear repulsion = 36.759081084562808 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2825585626E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06017442100946 -1.52060e+02 6.79209e-02 @DF-RHF iter 1: -152.05656879708380 3.60562e-03 8.06631e-03 @DF-RHF iter 2: -152.11031062407611 -5.37418e-02 6.40476e-03 DIIS @DF-RHF iter 3: -152.12494696837277 -1.46363e-02 1.23771e-03 DIIS @DF-RHF iter 4: -152.12624011788660 -1.29315e-03 3.49764e-04 DIIS @DF-RHF iter 5: -152.12641780201460 -1.77684e-04 6.13801e-05 DIIS @DF-RHF iter 6: -152.12643100118700 -1.31992e-05 1.23008e-05 DIIS @DF-RHF iter 7: -152.12643149772475 -4.96538e-07 7.36006e-06 DIIS @DF-RHF iter 8: -152.12643154790695 -5.01822e-08 2.44084e-06 DIIS @DF-RHF iter 9: -152.12643155627160 -8.36465e-09 4.30187e-07 DIIS @DF-RHF iter 10: -152.12643155658230 -3.10706e-10 1.07282e-07 DIIS @DF-RHF iter 11: -152.12643155659828 -1.59730e-11 1.09124e-08 DIIS @DF-RHF iter 12: -152.12643155659924 -9.66338e-13 5.07020e-09 DIIS @DF-RHF iter 13: -152.12643155659904 1.98952e-13 1.00188e-09 DIIS @DF-RHF iter 14: -152.12643155659919 -1.42109e-13 2.37518e-10 DIIS @DF-RHF iter 15: -152.12643155659885 3.41061e-13 6.49001e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592644 2A -20.534846 3A -1.380438 4A -1.321497 5A -0.742673 6A -0.694685 7A -0.614752 8A -0.558730 9A -0.530897 10A -0.480546 Virtual: 11A 0.022825 12A 0.045519 13A 0.046916 14A 0.076135 15A 0.121611 16A 0.142403 17A 0.164025 18A 0.169594 19A 0.177399 20A 0.186750 21A 0.215301 22A 0.218559 23A 0.234956 24A 0.244015 25A 0.270784 26A 0.272730 27A 0.299826 28A 0.313271 29A 0.367464 30A 0.371867 31A 0.372698 32A 0.413337 33A 0.414014 34A 0.440694 35A 0.443328 36A 0.456420 37A 0.486780 38A 0.580691 39A 0.593304 40A 0.610705 41A 0.671407 42A 0.706952 43A 0.718441 44A 0.729687 45A 0.753934 46A 0.777440 47A 0.785320 48A 0.797017 49A 0.828591 50A 0.831156 51A 0.860600 52A 0.893665 53A 0.906696 54A 0.933292 55A 0.945820 56A 0.961966 57A 0.968161 58A 0.972685 59A 0.988399 60A 1.000794 61A 1.019600 62A 1.024171 63A 1.036566 64A 1.053838 65A 1.071811 66A 1.126816 67A 1.155265 68A 1.186957 69A 1.188231 70A 1.233715 71A 1.239671 72A 1.247202 73A 1.293976 74A 1.308098 75A 1.395505 76A 1.430860 77A 1.490740 78A 1.513583 79A 1.563586 80A 1.571004 81A 1.638738 82A 1.650197 83A 1.710397 84A 1.728387 85A 1.816421 86A 1.828126 87A 1.951281 88A 1.997541 89A 2.061859 90A 2.095258 91A 2.135668 92A 2.263114 93A 2.310674 94A 2.317814 95A 2.328158 96A 2.416317 97A 2.448055 98A 2.463150 99A 2.478390 100A 2.493499 101A 2.506381 102A 2.509088 103A 2.567805 104A 2.614895 105A 2.666974 106A 2.688517 107A 2.752457 108A 2.753426 109A 2.780801 110A 2.824006 111A 2.858635 112A 2.910686 113A 2.932172 114A 3.011468 115A 3.014715 116A 3.024006 117A 3.751147 118A 3.788171 119A 3.789316 120A 4.032402 121A 4.083615 122A 4.088263 123A 4.191488 124A 4.233433 125A 4.242532 126A 4.257097 127A 4.287086 128A 4.312099 129A 4.341379 130A 4.413671 131A 4.418059 132A 4.476922 133A 4.481758 134A 4.482109 135A 4.502161 136A 4.559168 137A 4.606753 138A 4.733924 139A 4.749737 140A 4.851339 141A 4.890171 142A 5.042921 143A 5.114217 144A 5.174564 145A 5.182447 146A 5.241812 147A 5.285633 148A 5.320715 149A 5.361218 150A 5.437314 151A 5.598834 152A 5.650194 153A 5.744539 154A 5.773310 155A 6.243147 156A 6.373542 157A 6.515145 158A 6.569424 159A 6.791782 160A 6.792525 161A 6.928248 162A 6.993986 163A 7.164708 164A 7.174158 165A 7.284454 166A 7.309717 167A 7.312604 168A 7.334936 169A 7.359437 170A 7.369156 171A 7.394956 172A 7.444109 173A 7.468795 174A 7.545607 175A 7.598952 176A 7.741488 177A 7.932886 178A 7.936523 179A 8.020082 180A 8.091816 181A 8.890412 182A 8.922240 183A 15.872160 184A 17.001880 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12643155659885 => Energetics <= Nuclear Repulsion Energy = 36.7590810845628084 One-Electron Energy = -282.8676083337699652 Two-Electron Energy = 93.9820956926083255 Total Energy = -152.1264315565988454 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: 1.0667 Y: 0.0422 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0107 Y: -0.0271 Z: 0.0006 Dipole Moment: [e a0] X: 1.0774 Y: 0.0151 Z: -0.0031 Total: 1.0775 Dipole Moment: [D] X: 2.7384 Y: 0.0384 Z: -0.0080 Total: 2.7387 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:55:09 2019 Module time: user time = 63.63 seconds = 1.06 minutes system time = 2.95 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3381.95 seconds = 56.37 minutes system time = 174.10 seconds = 2.90 minutes total time = 275 seconds = 4.58 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.832977370449 0.836852037023 -0.016169246750 1.007825032070 H -0.521005471443 0.065736852866 -0.000245933194 1.007825032070 O 1.407282074773 0.049993861483 -0.004848533600 15.994914619560 H 1.748148698271 -0.409807315977 0.765770381719 1.007825032070 H 1.744060536475 -0.447725580064 -0.753391667603 1.007825032070 Nuclear repulsion = 36.759081084562808 Reference energy = -152.126431556598845 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.358E-03 CGR 4 0 1 5.446E-04 CGR 5 0 1 1.586E-04 CGR 6 0 1 5.137E-05 CGR 7 0 1 1.335E-05 CGR 8 0 1 1.707E-06 CGR 9 1 0 4.457E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264315565988454 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318137494807793 [Eh] Opposite-Spin Energy = -0.4078570923619503 [Eh] Correlation Energy = -0.5396708418427296 [Eh] Total Energy = -152.6661023984415806 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439379164935931 [Eh] SCS Opposite-Spin Energy = -0.4894285108343404 [Eh] SCS Correlation Energy = -0.5333664273279335 [Eh] SCS Total Energy = -152.6597979839267794 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002488510082 0.002970074915 -0.000080305542 2 0.000949096855 -0.002440086157 0.000058365176 3 -0.003032105083 -0.000606444968 0.000022745613 4 0.001377438139 -0.002265058063 0.000052894964 5 -0.000896232441 0.001125209156 -0.001852121671 6 -0.000886707549 0.001216305117 0.001798421459 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:55:22 2019 Module time: user time = 206.27 seconds = 3.44 minutes system time = 9.17 seconds = 0.15 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 3524.59 seconds = 58.74 minutes system time = 180.32 seconds = 3.01 minutes total time = 288 seconds = 4.80 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 9 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836657969049 -0.016171107508 1.007825032070 H -0.520962971140 0.066198114539 -0.000247988967 1.007825032070 O 1.407320753618 0.049988096708 -0.004848234802 15.994914619560 H 1.748075053366 -0.409897458103 0.765770016277 1.007825032070 H 1.743979592137 -0.447811140462 -0.753392127759 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25734 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217569.70059 B = 6509.30445 C = 6508.92362 [MHz] Nuclear repulsion = 36.758260292318873 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2827161035E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.01870443249393 -1.52019e+02 7.32584e-02 @DF-RHF iter 1: -152.06751501034148 -4.88106e-02 6.29368e-03 @DF-RHF iter 2: -152.11179171909322 -4.42767e-02 6.22511e-03 DIIS @DF-RHF iter 3: -152.12533829104393 -1.35466e-02 9.63185e-04 DIIS @DF-RHF iter 4: -152.12627978837989 -9.41497e-04 2.83601e-04 DIIS @DF-RHF iter 5: -152.12641513185042 -1.35343e-04 8.97183e-05 DIIS @DF-RHF iter 6: -152.12642719772862 -1.20659e-05 3.75290e-05 DIIS @DF-RHF iter 7: -152.12642818839731 -9.90669e-07 7.38448e-06 DIIS @DF-RHF iter 8: -152.12642828275031 -9.43530e-08 1.57427e-06 DIIS @DF-RHF iter 9: -152.12642828680751 -4.05720e-09 2.45600e-07 DIIS @DF-RHF iter 10: -152.12642828700530 -1.97787e-10 1.03044e-07 DIIS @DF-RHF iter 11: -152.12642828702400 -1.87015e-11 1.53314e-08 DIIS @DF-RHF iter 12: -152.12642828702420 -1.98952e-13 2.97569e-09 DIIS @DF-RHF iter 13: -152.12642828702405 1.42109e-13 6.10658e-10 DIIS @DF-RHF iter 14: -152.12642828702386 1.98952e-13 1.53109e-10 DIIS @DF-RHF iter 15: -152.12642828702437 -5.11591e-13 3.53888e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592641 2A -20.534855 3A -1.380434 4A -1.321470 5A -0.742669 6A -0.694672 7A -0.614745 8A -0.558714 9A -0.530891 10A -0.480542 Virtual: 11A 0.022827 12A 0.045522 13A 0.046913 14A 0.076148 15A 0.121599 16A 0.142405 17A 0.164029 18A 0.169601 19A 0.177402 20A 0.186748 21A 0.215301 22A 0.218560 23A 0.234962 24A 0.244007 25A 0.270785 26A 0.272710 27A 0.299840 28A 0.313292 29A 0.367461 30A 0.371875 31A 0.372674 32A 0.413319 33A 0.414009 34A 0.440756 35A 0.443312 36A 0.456423 37A 0.486778 38A 0.580715 39A 0.593294 40A 0.610689 41A 0.671414 42A 0.706947 43A 0.718498 44A 0.729734 45A 0.753956 46A 0.777439 47A 0.785347 48A 0.796994 49A 0.828526 50A 0.831170 51A 0.860537 52A 0.893596 53A 0.906670 54A 0.933296 55A 0.945828 56A 0.961992 57A 0.968139 58A 0.972670 59A 0.988398 60A 1.000808 61A 1.019595 62A 1.024180 63A 1.036586 64A 1.053833 65A 1.071842 66A 1.126799 67A 1.155181 68A 1.186931 69A 1.188266 70A 1.233691 71A 1.239676 72A 1.247251 73A 1.293907 74A 1.308046 75A 1.395427 76A 1.430896 77A 1.490825 78A 1.513511 79A 1.563579 80A 1.571160 81A 1.638754 82A 1.650180 83A 1.710308 84A 1.728452 85A 1.816438 86A 1.828133 87A 1.951277 88A 1.997467 89A 2.061848 90A 2.095336 91A 2.135653 92A 2.263070 93A 2.310675 94A 2.317814 95A 2.328120 96A 2.416284 97A 2.448032 98A 2.463119 99A 2.478366 100A 2.493415 101A 2.506411 102A 2.509104 103A 2.567730 104A 2.614755 105A 2.667022 106A 2.688511 107A 2.752450 108A 2.753440 109A 2.780937 110A 2.823803 111A 2.858640 112A 2.910711 113A 2.932274 114A 3.011306 115A 3.014679 116A 3.023992 117A 3.751162 118A 3.788136 119A 3.789331 120A 4.032405 121A 4.083497 122A 4.088203 123A 4.191481 124A 4.233490 125A 4.242512 126A 4.257063 127A 4.287056 128A 4.311989 129A 4.341428 130A 4.413751 131A 4.418029 132A 4.476773 133A 4.481758 134A 4.482192 135A 4.502180 136A 4.559087 137A 4.606746 138A 4.734013 139A 4.749737 140A 4.851302 141A 4.890165 142A 5.042744 143A 5.114112 144A 5.174568 145A 5.182277 146A 5.241777 147A 5.285656 148A 5.320726 149A 5.361175 150A 5.437172 151A 5.598635 152A 5.650103 153A 5.744383 154A 5.773348 155A 6.242977 156A 6.373604 157A 6.515148 158A 6.569489 159A 6.791768 160A 6.792537 161A 6.928130 162A 6.993901 163A 7.164652 164A 7.174146 165A 7.284453 166A 7.309715 167A 7.312589 168A 7.334822 169A 7.359420 170A 7.369201 171A 7.394945 172A 7.443920 173A 7.468804 174A 7.545582 175A 7.598991 176A 7.741342 177A 7.932850 178A 7.936520 179A 8.019813 180A 8.091858 181A 8.890406 182A 8.921926 183A 15.872049 184A 16.999673 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642828702437 => Energetics <= Nuclear Repulsion Energy = 36.7582602923188730 One-Electron Energy = -282.8661115534138162 Two-Electron Energy = 93.9814229740705684 Total Energy = -152.1264282870243676 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: 1.0661 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0769 Y: 0.0151 Z: -0.0031 Total: 1.0770 Dipole Moment: [D] X: 2.7372 Y: 0.0385 Z: -0.0080 Total: 2.7375 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:55:27 2019 Module time: user time = 66.50 seconds = 1.11 minutes system time = 3.06 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3591.57 seconds = 59.86 minutes system time = 183.43 seconds = 3.06 minutes total time = 293 seconds = 4.88 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836657969049 -0.016171107508 1.007825032070 H -0.520962971140 0.066198114539 -0.000247988967 1.007825032070 O 1.407320753618 0.049988096708 -0.004848234802 15.994914619560 H 1.748075053366 -0.409897458103 0.765770016277 1.007825032070 H 1.743979592137 -0.447811140462 -0.753392127759 1.007825032070 Nuclear repulsion = 36.758260292318873 Reference energy = -152.126428287024368 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.447E-04 CGR 5 0 1 1.587E-04 CGR 6 0 1 5.161E-05 CGR 7 0 1 1.335E-05 CGR 8 0 1 1.707E-06 CGR 9 1 0 4.458E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264282870243676 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318148055039705 [Eh] Opposite-Spin Energy = -0.4078600754079371 [Eh] Correlation Energy = -0.5396748809119076 [Eh] Total Energy = -152.6661031679362850 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439382685013235 [Eh] SCS Opposite-Spin Energy = -0.4894320904895245 [Eh] SCS Correlation Energy = -0.5333703589908481 [Eh] SCS Total Energy = -152.6597986460152185 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002397477245 0.002960799534 -0.000079918178 2 0.000940191678 -0.002436763575 0.000058309412 3 -0.002934586640 -0.000598104548 0.000022445872 4 0.001377107766 -0.002268424813 0.000052862437 5 -0.000894906168 0.001125699278 -0.001852087989 6 -0.000885283880 0.001216794124 0.001798388447 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:55:40 2019 Module time: user time = 206.61 seconds = 3.44 minutes system time = 9.50 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 3731.68 seconds = 62.19 minutes system time = 189.87 seconds = 3.16 minutes total time = 306 seconds = 5.10 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 10 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.837228945819 -0.016170241625 1.007825032070 H -0.520990809976 0.065378828737 -0.000245561420 1.007825032070 O 1.407299603934 0.049985917884 -0.004848606947 15.994914619560 H 1.748249900390 -0.409751683989 0.765771233174 1.007825032070 H 1.744168244793 -0.447674026031 -0.753390731873 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25547 B = 0.21712 C = 0.21711 [cm^-1] Rotational constants: A = 217513.51991 B = 6509.22375 C = 6508.89313 [MHz] Nuclear repulsion = 36.756140924812804 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2833845810E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.09104348765720 -1.52091e+02 5.20445e-02 @DF-RHF iter 1: -152.05308513026839 3.79584e-02 8.28766e-03 @DF-RHF iter 2: -152.10918439212011 -5.60993e-02 4.74831e-03 DIIS @DF-RHF iter 3: -152.12502317742778 -1.58388e-02 8.49445e-04 DIIS @DF-RHF iter 4: -152.12622837056281 -1.20519e-03 3.49280e-04 DIIS @DF-RHF iter 5: -152.12640065216073 -1.72282e-04 6.85933e-05 DIIS @DF-RHF iter 6: -152.12641491460028 -1.42624e-05 3.75443e-05 DIIS @DF-RHF iter 7: -152.12641597267950 -1.05808e-06 1.01581e-05 DIIS @DF-RHF iter 8: -152.12641611067045 -1.37991e-07 2.08869e-06 DIIS @DF-RHF iter 9: -152.12641611800154 -7.33110e-09 4.84949e-07 DIIS @DF-RHF iter 10: -152.12641611838123 -3.79686e-10 1.17060e-07 DIIS @DF-RHF iter 11: -152.12641611840363 -2.23963e-11 1.96620e-08 DIIS @DF-RHF iter 12: -152.12641611840422 -5.96856e-13 4.27985e-09 DIIS @DF-RHF iter 13: -152.12641611840414 8.52651e-14 8.44397e-10 DIIS @DF-RHF iter 14: -152.12641611840439 -2.55795e-13 2.49004e-10 DIIS @DF-RHF iter 15: -152.12641611840456 -1.70530e-13 3.57826e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592643 2A -20.534877 3A -1.380436 4A -1.321339 5A -0.742671 6A -0.694633 7A -0.614734 8A -0.558632 9A -0.530876 10A -0.480515 Virtual: 11A 0.022825 12A 0.045520 13A 0.046910 14A 0.076129 15A 0.121619 16A 0.142404 17A 0.164020 18A 0.169593 19A 0.177398 20A 0.186733 21A 0.215302 22A 0.218570 23A 0.234965 24A 0.244008 25A 0.270770 26A 0.272713 27A 0.299814 28A 0.313266 29A 0.367465 30A 0.371841 31A 0.372712 32A 0.413353 33A 0.414013 34A 0.440621 35A 0.443307 36A 0.456420 37A 0.486721 38A 0.580704 39A 0.593307 40A 0.610720 41A 0.671413 42A 0.706948 43A 0.718300 44A 0.729675 45A 0.753940 46A 0.777405 47A 0.785292 48A 0.797000 49A 0.828627 50A 0.831142 51A 0.860613 52A 0.893677 53A 0.906666 54A 0.933266 55A 0.945825 56A 0.961897 57A 0.968182 58A 0.972688 59A 0.988418 60A 1.000797 61A 1.019567 62A 1.024153 63A 1.036555 64A 1.053633 65A 1.071816 66A 1.126797 67A 1.155310 68A 1.186962 69A 1.188163 70A 1.233687 71A 1.239638 72A 1.247210 73A 1.293924 74A 1.308037 75A 1.395511 76A 1.430819 77A 1.490721 78A 1.513566 79A 1.563387 80A 1.570973 81A 1.638745 82A 1.650424 83A 1.710469 84A 1.728194 85A 1.816445 86A 1.828125 87A 1.950911 88A 1.997298 89A 2.061850 90A 2.095188 91A 2.135469 92A 2.263123 93A 2.310616 94A 2.317734 95A 2.328181 96A 2.416329 97A 2.448066 98A 2.463098 99A 2.478467 100A 2.493446 101A 2.506176 102A 2.508964 103A 2.567841 104A 2.614915 105A 2.667029 106A 2.688524 107A 2.752483 108A 2.753493 109A 2.780751 110A 2.824150 111A 2.858638 112A 2.910619 113A 2.932041 114A 3.011630 115A 3.014562 116A 3.024136 117A 3.750456 118A 3.788142 119A 3.789316 120A 4.032363 121A 4.083498 122A 4.087870 123A 4.191517 124A 4.233721 125A 4.242516 126A 4.256873 127A 4.286927 128A 4.311873 129A 4.341712 130A 4.413644 131A 4.417923 132A 4.476713 133A 4.481767 134A 4.482328 135A 4.502062 136A 4.558843 137A 4.606738 138A 4.733649 139A 4.749672 140A 4.850442 141A 4.890170 142A 5.042242 143A 5.114131 144A 5.174557 145A 5.181659 146A 5.241326 147A 5.285434 148A 5.320438 149A 5.361194 150A 5.436322 151A 5.598106 152A 5.650123 153A 5.744563 154A 5.773442 155A 6.242536 156A 6.373449 157A 6.515147 158A 6.569623 159A 6.791710 160A 6.792424 161A 6.928049 162A 6.993198 163A 7.164625 164A 7.174083 165A 7.284198 166A 7.309694 167A 7.311985 168A 7.335056 169A 7.359339 170A 7.369036 171A 7.394639 172A 7.443947 173A 7.468761 174A 7.545681 175A 7.598850 176A 7.741219 177A 7.932890 178A 7.936524 179A 8.019431 180A 8.091371 181A 8.890411 182A 8.920517 183A 15.869700 184A 16.997461 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12641611840456 => Energetics <= Nuclear Repulsion Energy = 36.7561409248128044 One-Electron Energy = -282.8624017919627249 Two-Electron Energy = 93.9798447487453501 Total Energy = -152.1264161184045633 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: 1.0664 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0773 Y: 0.0151 Z: -0.0031 Total: 1.0774 Dipole Moment: [D] X: 2.7381 Y: 0.0384 Z: -0.0080 Total: 2.7384 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:55:44 2019 Module time: user time = 67.19 seconds = 1.12 minutes system time = 3.22 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3799.31 seconds = 63.32 minutes system time = 193.12 seconds = 3.22 minutes total time = 310 seconds = 5.17 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.837228945819 -0.016170241625 1.007825032070 H -0.520990809976 0.065378828737 -0.000245561420 1.007825032070 O 1.407299603934 0.049985917884 -0.004848606947 15.994914619560 H 1.748249900390 -0.409751683989 0.765771233174 1.007825032070 H 1.744168244793 -0.447674026031 -0.753390731873 1.007825032070 Nuclear repulsion = 36.756140924812804 Reference energy = -152.126416118404563 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.582E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.452E-04 CGR 5 0 1 1.592E-04 CGR 6 0 1 5.265E-05 CGR 7 0 1 1.338E-05 CGR 8 0 1 1.712E-06 CGR 9 1 0 4.475E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264161184045633 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318175300547560 [Eh] Opposite-Spin Energy = -0.4078707487687078 [Eh] Correlation Energy = -0.5396882788234637 [Eh] Total Energy = -152.6661043972280254 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439391766849187 [Eh] SCS Opposite-Spin Energy = -0.4894448985224493 [Eh] SCS Correlation Energy = -0.5333840752073680 [Eh] SCS Total Energy = -152.6598001936119431 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002781667808 0.002537323470 -0.000070202647 2 0.000662232450 -0.001925066452 0.000046256550 3 -0.003039711419 -0.000692076195 0.000024762553 4 0.001381015874 -0.002261114803 0.000052894178 5 -0.000897322199 0.001124914297 -0.001852345191 6 -0.000887882514 0.001216019682 0.001798634558 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:55:57 2019 Module time: user time = 204.44 seconds = 3.41 minutes system time = 9.42 seconds = 0.16 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 3936.56 seconds = 65.61 minutes system time = 199.32 seconds = 3.32 minutes total time = 323 seconds = 5.38 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 11 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016461942234 1.007825032070 H -0.520976390794 0.065786461951 0.000101983664 1.007825032070 O 1.407309886585 0.049987220481 -0.004839158563 15.994914619560 H 1.748297583349 -0.409908007956 0.765670086705 1.007825032070 H 1.743942949517 -0.447660520053 -0.753495382594 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25638 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217540.90430 B = 6509.26407 C = 6508.90779 [MHz] Nuclear repulsion = 36.757175259107463 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830595472E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.05987684468457 -1.52060e+02 7.33504e-02 @DF-RHF iter 1: -152.05655776645398 3.31908e-03 1.18731e-02 @DF-RHF iter 2: -152.11029874909786 -5.37410e-02 6.40506e-03 DIIS @DF-RHF iter 3: -152.12493715333335 -1.46384e-02 1.23782e-03 DIIS @DF-RHF iter 4: -152.12623059773779 -1.29344e-03 3.49826e-04 DIIS @DF-RHF iter 5: -152.12640837581719 -1.77778e-04 8.68228e-05 DIIS @DF-RHF iter 6: -152.12642158771405 -1.32119e-05 1.80641e-05 DIIS @DF-RHF iter 7: -152.12642208538159 -4.97668e-07 7.85582e-06 DIIS @DF-RHF iter 8: -152.12642213465176 -4.92702e-08 2.44648e-06 DIIS @DF-RHF iter 9: -152.12642214298856 -8.33680e-09 4.65568e-07 DIIS @DF-RHF iter 10: -152.12642214330003 -3.11474e-10 1.07451e-07 DIIS @DF-RHF iter 11: -152.12642214331657 -1.65414e-11 1.89528e-08 DIIS @DF-RHF iter 12: -152.12642214331686 -2.84217e-13 5.08860e-09 DIIS @DF-RHF iter 13: -152.12642214331672 1.42109e-13 1.08486e-09 DIIS @DF-RHF iter 14: -152.12642214331674 -2.84217e-14 2.56913e-10 DIIS @DF-RHF iter 15: -152.12642214331686 -1.13687e-13 6.50402e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321403 5A -0.742670 6A -0.694652 7A -0.614739 8A -0.558672 9A -0.530884 10A -0.480528 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186740 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270777 26A 0.272712 27A 0.299826 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440687 35A 0.443309 36A 0.456422 37A 0.486749 38A 0.580709 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718397 44A 0.729703 45A 0.753948 46A 0.777422 47A 0.785319 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860576 52A 0.893638 53A 0.906668 54A 0.933280 55A 0.945826 56A 0.961943 57A 0.968161 58A 0.972680 59A 0.988408 60A 1.000802 61A 1.019580 62A 1.024167 63A 1.036570 64A 1.053731 65A 1.071829 66A 1.126798 67A 1.155247 68A 1.186947 69A 1.188213 70A 1.233688 71A 1.239657 72A 1.247230 73A 1.293915 74A 1.308042 75A 1.395470 76A 1.430857 77A 1.490771 78A 1.513539 79A 1.563480 80A 1.571064 81A 1.638749 82A 1.650305 83A 1.710390 84A 1.728320 85A 1.816442 86A 1.828129 87A 1.951090 88A 1.997381 89A 2.061849 90A 2.095260 91A 2.135559 92A 2.263097 93A 2.310645 94A 2.317773 95A 2.328152 96A 2.416308 97A 2.448049 98A 2.463108 99A 2.478418 100A 2.493432 101A 2.506289 102A 2.509033 103A 2.567787 104A 2.614838 105A 2.667025 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780841 110A 2.823981 111A 2.858639 112A 2.910664 113A 2.932154 114A 3.011470 115A 3.014621 116A 3.024066 117A 3.750800 118A 3.788139 119A 3.789323 120A 4.032384 121A 4.083498 122A 4.088032 123A 4.191500 124A 4.233608 125A 4.242514 126A 4.256965 127A 4.286990 128A 4.311929 129A 4.341574 130A 4.413695 131A 4.417975 132A 4.476742 133A 4.481762 134A 4.482262 135A 4.502120 136A 4.558961 137A 4.606742 138A 4.733827 139A 4.749704 140A 4.850862 141A 4.890168 142A 5.042487 143A 5.114122 144A 5.174562 145A 5.181961 146A 5.241547 147A 5.285542 148A 5.320579 149A 5.361185 150A 5.436736 151A 5.598364 152A 5.650113 153A 5.744475 154A 5.773396 155A 6.242751 156A 6.373524 157A 6.515147 158A 6.569557 159A 6.791737 160A 6.792481 161A 6.928088 162A 6.993540 163A 7.164638 164A 7.174114 165A 7.284323 166A 7.309705 167A 7.312278 168A 7.334942 169A 7.359378 170A 7.369117 171A 7.394788 172A 7.443933 173A 7.468783 174A 7.545632 175A 7.598919 176A 7.741278 177A 7.932871 178A 7.936522 179A 8.019619 180A 8.091607 181A 8.890408 182A 8.921205 183A 15.870846 184A 16.998540 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642214331686 => Energetics <= Nuclear Repulsion Energy = 36.7571752591074628 One-Electron Energy = -282.8642125098992324 Two-Electron Energy = 93.9806151074749039 Total Energy = -152.1264221433168586 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: 1.0663 Y: 0.0423 Z: -0.0039 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0033 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0384 Z: -0.0083 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:56:02 2019 Module time: user time = 66.40 seconds = 1.11 minutes system time = 2.78 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 4003.44 seconds = 66.72 minutes system time = 202.12 seconds = 3.37 minutes total time = 328 seconds = 5.47 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016461942234 1.007825032070 H -0.520976390794 0.065786461951 0.000101983664 1.007825032070 O 1.407309886585 0.049987220481 -0.004839158563 15.994914619560 H 1.748297583349 -0.409908007956 0.765670086705 1.007825032070 H 1.743942949517 -0.447660520053 -0.753495382594 1.007825032070 Nuclear repulsion = 36.757175259107463 Reference energy = -152.126422143316859 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.215E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.467E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264221433168586 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318162001632128 [Eh] Opposite-Spin Energy = -0.4078655393306743 [Eh] Correlation Energy = -0.5396817394938871 [Eh] Total Energy = -152.6661038828107451 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387333877376 [Eh] SCS Opposite-Spin Energy = -0.4894386471968091 [Eh] SCS Correlation Energy = -0.5333773805845466 [Eh] SCS Total Energy = -152.6597995239013983 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002594501230 0.002743619221 -0.000077435881 2 0.000797673335 -0.002174418177 0.000052205106 3 -0.002988514629 -0.000646141387 0.000029165786 4 0.001379091690 -0.002264773777 0.000048559082 5 -0.000897914494 0.001125294608 -0.001851595732 6 -0.000884837126 0.001216419512 0.001799101639 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:56:15 2019 Module time: user time = 203.94 seconds = 3.40 minutes system time = 9.12 seconds = 0.15 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 4140.98 seconds = 69.02 minutes system time = 208.46 seconds = 3.47 minutes total time = 341 seconds = 5.68 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 12 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.015879406899 1.007825032070 H -0.520977390323 0.065790481325 -0.000595534051 1.007825032070 O 1.407310470967 0.049986794111 -0.004857683187 15.994914619560 H 1.748027370407 -0.409741134136 0.765871162747 1.007825032070 H 1.744204887413 -0.447824646440 -0.753287477038 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25643 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217542.31263 B = 6509.26661 C = 6508.90649 [MHz] Nuclear repulsion = 36.757224854712788 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830433236E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.08742847927414 -1.52087e+02 7.35762e-02 @DF-RHF iter 1: -152.06090197716139 2.65265e-02 1.17973e-02 @DF-RHF iter 2: -152.11080916123203 -4.99072e-02 6.38367e-03 DIIS @DF-RHF iter 3: -152.12513902155905 -1.43299e-02 1.18111e-03 DIIS @DF-RHF iter 4: -152.12624362922031 -1.10461e-03 3.34337e-04 DIIS @DF-RHF iter 5: -152.12640731466286 -1.63685e-04 9.06564e-05 DIIS @DF-RHF iter 6: -152.12642120512078 -1.38905e-05 3.97175e-05 DIIS @DF-RHF iter 7: -152.12642231389788 -1.10878e-06 6.49639e-06 DIIS @DF-RHF iter 8: -152.12642242756607 -1.13668e-07 1.66502e-06 DIIS @DF-RHF iter 9: -152.12642243294118 -5.37511e-09 3.98759e-07 DIIS @DF-RHF iter 10: -152.12642243317350 -2.32319e-10 6.90354e-08 DIIS @DF-RHF iter 11: -152.12642243318675 -1.32445e-11 1.45691e-08 DIIS @DF-RHF iter 12: -152.12642243318729 -5.40012e-13 3.65437e-09 DIIS @DF-RHF iter 13: -152.12642243318720 8.52651e-14 8.76375e-10 DIIS @DF-RHF iter 14: -152.12642243318740 -1.98952e-13 1.93589e-10 DIIS @DF-RHF iter 15: -152.12642243318757 -1.70530e-13 4.81904e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321406 5A -0.742670 6A -0.694652 7A -0.614740 8A -0.558674 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076139 15A 0.121609 16A 0.142405 17A 0.164025 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371859 31A 0.372692 32A 0.413336 33A 0.414011 34A 0.440691 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610704 41A 0.671414 42A 0.706947 43A 0.718402 44A 0.729705 45A 0.753948 46A 0.777423 47A 0.785320 48A 0.796997 49A 0.828575 50A 0.831157 51A 0.860574 52A 0.893636 53A 0.906668 54A 0.933281 55A 0.945827 56A 0.961945 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000803 61A 1.019581 62A 1.024167 63A 1.036571 64A 1.053736 65A 1.071829 66A 1.126798 67A 1.155244 68A 1.186946 69A 1.188216 70A 1.233689 71A 1.239658 72A 1.247231 73A 1.293915 74A 1.308042 75A 1.395468 76A 1.430859 77A 1.490774 78A 1.513538 79A 1.563485 80A 1.571069 81A 1.638749 82A 1.650299 83A 1.710386 84A 1.728326 85A 1.816442 86A 1.828129 87A 1.951099 88A 1.997385 89A 2.061849 90A 2.095264 91A 2.135563 92A 2.263096 93A 2.310647 94A 2.317775 95A 2.328150 96A 2.416306 97A 2.448049 98A 2.463109 99A 2.478415 100A 2.493431 101A 2.506295 102A 2.509036 103A 2.567784 104A 2.614833 105A 2.667026 106A 2.688518 107A 2.752466 108A 2.753466 109A 2.780846 110A 2.823972 111A 2.858639 112A 2.910666 113A 2.932160 114A 3.011463 115A 3.014623 116A 3.024062 117A 3.750818 118A 3.788139 119A 3.789323 120A 4.032385 121A 4.083498 122A 4.088040 123A 4.191499 124A 4.233603 125A 4.242514 126A 4.256970 127A 4.286993 128A 4.311932 129A 4.341567 130A 4.413699 131A 4.417977 132A 4.476743 133A 4.481762 134A 4.482259 135A 4.502123 136A 4.558967 137A 4.606742 138A 4.733836 139A 4.749705 140A 4.850882 141A 4.890168 142A 5.042499 143A 5.114121 144A 5.174562 145A 5.181976 146A 5.241557 147A 5.285547 148A 5.320586 149A 5.361184 150A 5.436756 151A 5.598376 152A 5.650113 153A 5.744471 154A 5.773394 155A 6.242762 156A 6.373528 157A 6.515147 158A 6.569554 159A 6.791739 160A 6.792483 161A 6.928090 162A 6.993557 163A 7.164639 164A 7.174115 165A 7.284330 166A 7.309705 167A 7.312293 168A 7.334936 169A 7.359380 170A 7.369122 171A 7.394795 172A 7.443932 173A 7.468784 174A 7.545630 175A 7.598922 176A 7.741281 177A 7.932870 178A 7.936522 179A 8.019628 180A 8.091619 181A 8.890408 182A 8.921239 183A 15.870903 184A 16.998588 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642243318757 => Energetics <= Nuclear Repulsion Energy = 36.7572248547127884 One-Electron Energy = -282.8642991392913473 Two-Electron Energy = 93.9806518513909879 Total Energy = -152.1264224331875994 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: 1.0663 Y: 0.0423 Z: -0.0036 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0006 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0030 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0076 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:56:19 2019 Module time: user time = 65.25 seconds = 1.09 minutes system time = 2.51 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4206.65 seconds = 70.11 minutes system time = 211.02 seconds = 3.52 minutes total time = 345 seconds = 5.75 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.015879406899 1.007825032070 H -0.520977390323 0.065790481325 -0.000595534051 1.007825032070 O 1.407310470967 0.049986794111 -0.004857683187 15.994914619560 H 1.748027370407 -0.409741134136 0.765871162747 1.007825032070 H 1.744204887413 -0.447824646440 -0.753287477038 1.007825032070 Nuclear repulsion = 36.757224854712788 Reference energy = -152.126422433187571 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.212E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.709E-06 CGR 9 1 0 4.466E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264224331875710 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161361290263 [Eh] Opposite-Spin Energy = -0.4078652857767012 [Eh] Correlation Energy = -0.5396814219057275 [Eh] Total Energy = -152.6661038550932972 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387120430088 [Eh] SCS Opposite-Spin Energy = -0.4894383429320415 [Eh] SCS Correlation Energy = -0.5333770549750503 [Eh] SCS Total Energy = -152.6597994881626335 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002584916242 0.002754058001 -0.000072663218 2 0.000804439980 -0.002186907312 0.000052339199 3 -0.002985745729 -0.000644098425 0.000018042583 4 0.001379017335 -0.002264747599 0.000057195829 5 -0.000894305876 0.001125310263 -0.001852809435 6 -0.000888321952 0.001216385073 0.001797895041 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:56:32 2019 Module time: user time = 202.48 seconds = 3.37 minutes system time = 8.37 seconds = 0.14 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 4343.88 seconds = 72.40 minutes system time = 216.88 seconds = 3.61 minutes total time = 358 seconds = 5.97 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 13 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.521489578850 0.065803970839 -0.000246185631 1.007825032070 O 1.407339313101 0.049986455488 -0.004848447282 15.994914619560 H 1.748188030679 -0.409827880029 0.765770536873 1.007825032070 H 1.744098670076 -0.447746015877 -0.753391512424 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25639 B = 0.21712 C = 0.21711 [cm^-1] Rotational constants: A = 217541.07406 B = 6509.09357 C = 6508.73835 [MHz] Nuclear repulsion = 36.758751829785439 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2807807736E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06025475786601 -1.52060e+02 7.33676e-02 @DF-RHF iter 1: -152.05657178828784 3.68297e-03 8.06695e-03 @DF-RHF iter 2: -152.11031708806871 -5.37453e-02 6.40572e-03 DIIS @DF-RHF iter 3: -152.12495734792233 -1.46403e-02 8.75150e-04 DIIS @DF-RHF iter 4: -152.12625045853315 -1.29311e-03 2.37625e-04 DIIS @DF-RHF iter 5: -152.12642815783883 -1.77699e-04 8.68295e-05 DIIS @DF-RHF iter 6: -152.12644136245709 -1.32046e-05 1.81692e-05 DIIS @DF-RHF iter 7: -152.12644185960988 -4.97153e-07 5.68821e-06 DIIS @DF-RHF iter 8: -152.12644191083098 -5.12211e-08 2.44053e-06 DIIS @DF-RHF iter 9: -152.12644191925554 -8.42456e-09 4.64837e-07 DIIS @DF-RHF iter 10: -152.12644191956707 -3.11530e-10 1.07394e-07 DIIS @DF-RHF iter 11: -152.12644191958336 -1.62856e-11 1.89336e-08 DIIS @DF-RHF iter 12: -152.12644191958350 -1.42109e-13 5.08337e-09 DIIS @DF-RHF iter 13: -152.12644191958358 -8.52651e-14 1.08396e-09 DIIS @DF-RHF iter 14: -152.12644191958384 -2.55795e-13 2.56780e-10 DIIS @DF-RHF iter 15: -152.12644191958378 5.68434e-14 6.50237e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592609 2A -20.534856 3A -1.380400 4A -1.321556 5A -0.742637 6A -0.694772 7A -0.614714 8A -0.558710 9A -0.530904 10A -0.480577 Virtual: 11A 0.022833 12A 0.045525 13A 0.046907 14A 0.076135 15A 0.121615 16A 0.142411 17A 0.164026 18A 0.169588 19A 0.177402 20A 0.186733 21A 0.215305 22A 0.218575 23A 0.234965 24A 0.244007 25A 0.270778 26A 0.272710 27A 0.299823 28A 0.313272 29A 0.367471 30A 0.371864 31A 0.372707 32A 0.413330 33A 0.414055 34A 0.440685 35A 0.443327 36A 0.456438 37A 0.486769 38A 0.580705 39A 0.593308 40A 0.610776 41A 0.671430 42A 0.706962 43A 0.718412 44A 0.729704 45A 0.753929 46A 0.777396 47A 0.785338 48A 0.797014 49A 0.828589 50A 0.831181 51A 0.860591 52A 0.893683 53A 0.906670 54A 0.933229 55A 0.945824 56A 0.961928 57A 0.968135 58A 0.972713 59A 0.988436 60A 1.000797 61A 1.019551 62A 1.024191 63A 1.036559 64A 1.053706 65A 1.071810 66A 1.126785 67A 1.155251 68A 1.186972 69A 1.188218 70A 1.233688 71A 1.239607 72A 1.247235 73A 1.293936 74A 1.308058 75A 1.395267 76A 1.430989 77A 1.490730 78A 1.513500 79A 1.563448 80A 1.571069 81A 1.638737 82A 1.650346 83A 1.710579 84A 1.728359 85A 1.816407 86A 1.828143 87A 1.951218 88A 1.997398 89A 2.061834 90A 2.095287 91A 2.135507 92A 2.263092 93A 2.310615 94A 2.317753 95A 2.328192 96A 2.416335 97A 2.448073 98A 2.463125 99A 2.478419 100A 2.493317 101A 2.506195 102A 2.509064 103A 2.567847 104A 2.614848 105A 2.667215 106A 2.688573 107A 2.752498 108A 2.753366 109A 2.780483 110A 2.824232 111A 2.858662 112A 2.910637 113A 2.932171 114A 3.011404 115A 3.014539 116A 3.024059 117A 3.750829 118A 3.788075 119A 3.789342 120A 4.032393 121A 4.083725 122A 4.088222 123A 4.191532 124A 4.233739 125A 4.242552 126A 4.257200 127A 4.287190 128A 4.312011 129A 4.341595 130A 4.413688 131A 4.418089 132A 4.477045 133A 4.481773 134A 4.482246 135A 4.502062 136A 4.558995 137A 4.606791 138A 4.734009 139A 4.749747 140A 4.851032 141A 4.890190 142A 5.042926 143A 5.114468 144A 5.174576 145A 5.182594 146A 5.241609 147A 5.285597 148A 5.320711 149A 5.361262 150A 5.437336 151A 5.599140 152A 5.650368 153A 5.744874 154A 5.773449 155A 6.243056 156A 6.373553 157A 6.515166 158A 6.569411 159A 6.791725 160A 6.792559 161A 6.928256 162A 6.993917 163A 7.164945 164A 7.174125 165A 7.284397 166A 7.309771 167A 7.312284 168A 7.335079 169A 7.359433 170A 7.369182 171A 7.394834 172A 7.444580 173A 7.469083 174A 7.545333 175A 7.598863 176A 7.741929 177A 7.932900 178A 7.936540 179A 8.020689 180A 8.091620 181A 8.890389 182A 8.922232 183A 15.873281 184A 17.005430 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12644191958378 => Energetics <= Nuclear Repulsion Energy = 36.7587518297854388 One-Electron Energy = -282.8669168297807346 Two-Electron Energy = 93.9817230804114843 Total Energy = -152.1264419195838116 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: 1.0659 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0106 Y: -0.0271 Z: 0.0007 Dipole Moment: [e a0] X: 1.0765 Y: 0.0152 Z: -0.0031 Total: 1.0766 Dipole Moment: [D] X: 2.7361 Y: 0.0386 Z: -0.0080 Total: 2.7364 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:56:36 2019 Module time: user time = 63.41 seconds = 1.06 minutes system time = 2.55 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4407.69 seconds = 73.46 minutes system time = 219.48 seconds = 3.66 minutes total time = 362 seconds = 6.03 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.521489578850 0.065803970839 -0.000246185631 1.007825032070 O 1.407339313101 0.049986455488 -0.004848447282 15.994914619560 H 1.748188030679 -0.409827880029 0.765770536873 1.007825032070 H 1.744098670076 -0.447746015877 -0.753391512424 1.007825032070 Nuclear repulsion = 36.758751829785439 Reference energy = -152.126441919583783 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.358E-03 CGR 4 0 1 5.446E-04 CGR 5 0 1 1.585E-04 CGR 6 0 1 5.103E-05 CGR 7 0 1 1.334E-05 CGR 8 0 1 1.711E-06 CGR 9 1 0 4.469E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264419195837831 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318095237003047 [Eh] Opposite-Spin Energy = -0.4078493347801163 [Eh] Correlation Energy = -0.5396588584804209 [Eh] Total Energy = -152.6661007780641910 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439365079001016 [Eh] SCS Opposite-Spin Energy = -0.4894192017361396 [Eh] SCS Correlation Energy = -0.5333557096362411 [Eh] SCS Total Energy = -152.6597976292200372 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003066869142 0.002777775347 -0.000076960541 2 0.000817982087 -0.002169390813 0.000051951835 3 -0.003480401485 -0.000684740338 0.000025811742 4 0.001378491707 -0.002264883509 0.000052889773 5 -0.000896226371 0.001125129566 -0.001849788637 6 -0.000886715076 0.001216109747 0.001796095829 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:56:49 2019 Module time: user time = 199.39 seconds = 3.32 minutes system time = 9.18 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 4543.67 seconds = 75.73 minutes system time = 226.11 seconds = 3.77 minutes total time = 375 seconds = 6.25 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 14 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520464202267 0.065772972437 -0.000247364755 1.007825032070 O 1.407281044451 0.049987559103 -0.004848394468 15.994914619560 H 1.748136923077 -0.409821262063 0.765770712579 1.007825032070 H 1.744049166854 -0.447739150616 -0.753391347208 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25643 B = 0.21713 C = 0.21712 [cm^-1] Rotational constants: A = 217542.18811 B = 6509.43463 C = 6509.07838 [MHz] Nuclear repulsion = 36.755652612116499 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2853184050E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.09169190636325 -1.52092e+02 6.80960e-02 @DF-RHF iter 1: -152.05750069957168 3.41912e-02 8.41836e-03 @DF-RHF iter 2: -152.11009567137137 -5.25950e-02 5.95825e-03 DIIS @DF-RHF iter 3: -152.12485937519844 -1.47637e-02 1.24346e-03 DIIS @DF-RHF iter 4: -152.12618524794067 -1.32587e-03 3.37961e-04 DIIS @DF-RHF iter 5: -152.12638634200448 -2.01094e-04 9.52465e-05 DIIS @DF-RHF iter 6: -152.12640155131879 -1.52093e-05 2.72579e-05 DIIS @DF-RHF iter 7: -152.12640209197838 -5.40660e-07 9.39752e-06 DIIS @DF-RHF iter 8: -152.12640218286643 -9.08881e-08 1.79944e-06 DIIS @DF-RHF iter 9: -152.12640218816432 -5.29789e-09 3.56519e-07 DIIS @DF-RHF iter 10: -152.12640218835662 -1.92301e-10 8.53842e-08 DIIS @DF-RHF iter 11: -152.12640218836680 -1.01750e-11 1.63783e-08 DIIS @DF-RHF iter 12: -152.12640218836765 -8.52651e-13 4.31209e-09 DIIS @DF-RHF iter 13: -152.12640218836751 1.42109e-13 9.56340e-10 DIIS @DF-RHF iter 14: -152.12640218836725 2.55795e-13 1.66612e-10 DIIS @DF-RHF iter 15: -152.12640218836739 -1.42109e-13 5.22002e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592676 2A -20.534875 3A -1.380470 4A -1.321253 5A -0.742703 6A -0.694532 7A -0.614765 8A -0.558636 9A -0.530863 10A -0.480481 Virtual: 11A 0.022820 12A 0.045517 13A 0.046917 14A 0.076142 15A 0.121603 16A 0.142398 17A 0.164023 18A 0.169606 19A 0.177398 20A 0.186748 21A 0.215298 22A 0.218555 23A 0.234962 24A 0.244009 25A 0.270777 26A 0.272713 27A 0.299830 28A 0.313285 29A 0.367455 30A 0.371852 31A 0.372679 32A 0.413343 33A 0.413966 34A 0.440693 35A 0.443292 36A 0.456405 37A 0.486730 38A 0.580715 39A 0.593293 40A 0.610633 41A 0.671397 42A 0.706933 43A 0.718387 44A 0.729704 45A 0.753967 46A 0.777449 47A 0.785301 48A 0.796981 49A 0.828565 50A 0.831131 51A 0.860559 52A 0.893591 53A 0.906666 54A 0.933332 55A 0.945829 56A 0.961960 57A 0.968186 58A 0.972646 59A 0.988380 60A 1.000808 61A 1.019610 62A 1.024143 63A 1.036582 64A 1.053761 65A 1.071848 66A 1.126811 67A 1.155240 68A 1.186922 69A 1.188210 70A 1.233690 71A 1.239707 72A 1.247227 73A 1.293895 74A 1.308026 75A 1.395671 76A 1.430727 77A 1.490815 78A 1.513578 79A 1.563517 80A 1.571064 81A 1.638762 82A 1.650257 83A 1.710198 84A 1.728287 85A 1.816476 86A 1.828115 87A 1.950971 88A 1.997367 89A 2.061864 90A 2.095237 91A 2.135615 92A 2.263101 93A 2.310677 94A 2.317794 95A 2.328108 96A 2.416279 97A 2.448025 98A 2.463091 99A 2.478414 100A 2.493545 101A 2.506392 102A 2.509005 103A 2.567724 104A 2.614823 105A 2.666836 106A 2.688463 107A 2.752434 108A 2.753567 109A 2.781206 110A 2.823723 111A 2.858617 112A 2.910693 113A 2.932144 114A 3.011531 115A 3.014701 116A 3.024070 117A 3.750789 118A 3.788203 119A 3.789304 120A 4.032375 121A 4.083269 122A 4.087852 123A 4.191467 124A 4.233469 125A 4.242477 126A 4.256737 127A 4.286794 128A 4.311851 129A 4.341546 130A 4.413707 131A 4.417864 132A 4.476439 133A 4.481754 134A 4.482273 135A 4.502181 136A 4.558933 137A 4.606693 138A 4.733653 139A 4.749663 140A 4.850713 141A 4.890146 142A 5.042060 143A 5.113774 144A 5.174548 145A 5.181341 146A 5.241495 147A 5.285492 148A 5.320453 149A 5.361108 150A 5.436158 151A 5.597602 152A 5.649859 153A 5.744072 154A 5.773343 155A 6.242459 156A 6.373498 157A 6.515128 158A 6.569702 159A 6.791753 160A 6.792403 161A 6.927922 162A 6.993183 163A 7.164331 164A 7.174104 165A 7.284257 166A 7.309639 167A 7.312287 168A 7.334799 169A 7.359325 170A 7.369057 171A 7.394748 172A 7.443291 173A 7.468486 174A 7.545929 175A 7.598978 176A 7.740633 177A 7.932840 178A 7.936504 179A 8.018565 180A 8.091606 181A 8.890427 182A 8.920211 183A 15.868442 184A 16.991754 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12640218836739 => Energetics <= Nuclear Repulsion Energy = 36.7556526121164993 One-Electron Energy = -282.8616015689564165 Two-Electron Energy = 93.9795467684725025 Total Energy = -152.1264021883674218 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: 1.0667 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0110 Y: -0.0273 Z: 0.0007 Dipole Moment: [e a0] X: 1.0777 Y: 0.0151 Z: -0.0031 Total: 1.0778 Dipole Moment: [D] X: 2.7393 Y: 0.0383 Z: -0.0080 Total: 2.7395 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:56:54 2019 Module time: user time = 65.07 seconds = 1.08 minutes system time = 2.83 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 4609.23 seconds = 76.82 minutes system time = 228.98 seconds = 3.82 minutes total time = 380 seconds = 6.33 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520464202267 0.065772972437 -0.000247364755 1.007825032070 O 1.407281044451 0.049987559103 -0.004848394468 15.994914619560 H 1.748136923077 -0.409821262063 0.765770712579 1.007825032070 H 1.744049166854 -0.447739150616 -0.753391347208 1.007825032070 Nuclear repulsion = 36.755652612116499 Reference energy = -152.126402188367393 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.360E-03 CGR 4 0 1 5.452E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.321E-05 CGR 7 0 1 1.339E-05 CGR 8 0 1 1.708E-06 CGR 9 1 0 4.464E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264021883673934 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318228122396218 [Eh] Opposite-Spin Energy = -0.4078814858366336 [Eh] Correlation Energy = -0.5397042980762553 [Eh] Total Energy = -152.6661064864436526 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439409374132072 [Eh] SCS Opposite-Spin Energy = -0.4894577830039603 [Eh] SCS Correlation Energy = -0.5333987204171675 [Eh] SCS Total Energy = -152.6598009087845469 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002114343706 0.002720228686 -0.000073157090 2 0.000784208304 -0.002192013042 0.000052599088 3 -0.002495746582 -0.000605746937 0.000021408571 4 0.001379656001 -0.002264677388 0.000052866637 5 -0.000896005893 0.001125493848 -0.001854657411 6 -0.000886455541 0.001216714833 0.001800940204 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:57:07 2019 Module time: user time = 200.86 seconds = 3.35 minutes system time = 9.07 seconds = 0.15 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 4745.02 seconds = 79.08 minutes system time = 235.22 seconds = 3.92 minutes total time = 393 seconds = 6.55 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 15 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065594394407 -0.000250935902 1.007825032070 O 1.407343611003 0.050021519638 -0.004848468137 15.994914619560 H 1.747907411515 -0.409999835479 0.765773013526 1.007825032070 H 1.743798390127 -0.447920977500 -0.753388907823 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25533 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217509.33152 B = 6509.26640 C = 6508.93954 [MHz] Nuclear repulsion = 36.757337809561797 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830576250E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.09211449176573 -1.52092e+02 7.35701e-02 @DF-RHF iter 1: -152.05753026775523 3.45842e-02 1.10226e-02 @DF-RHF iter 2: -152.11012136720211 -5.25911e-02 6.43520e-03 DIIS @DF-RHF iter 3: -152.12488174016519 -1.47604e-02 1.15096e-03 DIIS @DF-RHF iter 4: -152.12620683404595 -1.32509e-03 3.64881e-04 DIIS @DF-RHF iter 5: -152.12640775386814 -2.00920e-04 8.80736e-05 DIIS @DF-RHF iter 6: -152.12642295179276 -1.51979e-05 2.69815e-05 DIIS @DF-RHF iter 7: -152.12642348531841 -5.33526e-07 1.01628e-05 DIIS @DF-RHF iter 8: -152.12642357561498 -9.02966e-08 1.80008e-06 DIIS @DF-RHF iter 9: -152.12642358091628 -5.30130e-09 3.56631e-07 DIIS @DF-RHF iter 10: -152.12642358110864 -1.92358e-10 8.54000e-08 DIIS @DF-RHF iter 11: -152.12642358111856 -9.91918e-12 1.63684e-08 DIIS @DF-RHF iter 12: -152.12642358111933 -7.67386e-13 4.65324e-09 DIIS @DF-RHF iter 13: -152.12642358111952 -1.98952e-13 9.55347e-10 DIIS @DF-RHF iter 14: -152.12642358111947 5.68434e-14 1.66644e-10 DIIS @DF-RHF iter 15: -152.12642358111970 -2.27374e-13 3.69366e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592644 2A -20.534866 3A -1.380437 4A -1.321410 5A -0.742671 6A -0.694681 7A -0.614741 8A -0.558675 9A -0.530876 10A -0.480534 Virtual: 11A 0.022828 12A 0.045522 13A 0.046911 14A 0.076134 15A 0.121606 16A 0.142408 17A 0.164028 18A 0.169597 19A 0.177399 20A 0.186734 21A 0.215304 22A 0.218547 23A 0.234956 24A 0.244003 25A 0.270787 26A 0.272707 27A 0.299823 28A 0.313285 29A 0.367457 30A 0.371867 31A 0.372701 32A 0.413343 33A 0.413999 34A 0.440676 35A 0.443321 36A 0.456426 37A 0.486748 38A 0.580707 39A 0.593287 40A 0.610727 41A 0.671389 42A 0.706953 43A 0.718381 44A 0.729688 45A 0.753937 46A 0.777413 47A 0.785342 48A 0.797022 49A 0.828579 50A 0.831153 51A 0.860548 52A 0.893634 53A 0.906675 54A 0.933276 55A 0.945832 56A 0.961929 57A 0.968160 58A 0.972674 59A 0.988434 60A 1.000791 61A 1.019598 62A 1.024183 63A 1.036577 64A 1.053719 65A 1.071857 66A 1.126770 67A 1.155256 68A 1.186951 69A 1.188220 70A 1.233748 71A 1.239651 72A 1.247236 73A 1.293876 74A 1.307877 75A 1.395468 76A 1.430854 77A 1.490853 78A 1.513622 79A 1.563489 80A 1.570996 81A 1.638686 82A 1.650340 83A 1.710371 84A 1.728295 85A 1.816398 86A 1.828088 87A 1.950970 88A 1.997430 89A 2.061946 90A 2.095364 91A 2.135553 92A 2.263127 93A 2.310619 94A 2.317777 95A 2.328199 96A 2.416261 97A 2.448000 98A 2.463120 99A 2.478455 100A 2.493387 101A 2.506260 102A 2.509025 103A 2.567922 104A 2.614776 105A 2.667085 106A 2.688509 107A 2.752460 108A 2.753507 109A 2.780804 110A 2.823913 111A 2.858673 112A 2.910579 113A 2.932147 114A 3.011609 115A 3.014574 116A 3.024051 117A 3.750803 118A 3.788394 119A 3.789313 120A 4.032345 121A 4.083395 122A 4.087953 123A 4.191574 124A 4.233729 125A 4.242509 126A 4.256951 127A 4.287145 128A 4.311972 129A 4.341697 130A 4.413710 131A 4.417982 132A 4.476751 133A 4.481727 134A 4.482307 135A 4.502125 136A 4.558959 137A 4.606595 138A 4.733725 139A 4.749661 140A 4.850854 141A 4.890147 142A 5.042541 143A 5.114232 144A 5.174658 145A 5.181844 146A 5.241565 147A 5.285489 148A 5.320615 149A 5.361282 150A 5.436674 151A 5.598292 152A 5.650305 153A 5.744667 154A 5.773446 155A 6.242753 156A 6.373396 157A 6.515136 158A 6.569588 159A 6.791499 160A 6.792460 161A 6.928224 162A 6.993363 163A 7.164670 164A 7.174138 165A 7.284279 166A 7.309703 167A 7.312285 168A 7.335101 169A 7.359404 170A 7.369003 171A 7.394807 172A 7.443919 173A 7.468742 174A 7.545631 175A 7.598956 176A 7.741381 177A 7.932896 178A 7.936607 179A 8.019596 180A 8.091679 181A 8.890533 182A 8.921182 183A 15.870911 184A 16.999247 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642358111970 => Energetics <= Nuclear Repulsion Energy = 36.7573378095617969 One-Electron Energy = -282.8644552292840899 Two-Electron Energy = 93.9806938386026047 Total Energy = -152.1264235811196954 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: 1.0658 Y: 0.0418 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0109 Y: -0.0270 Z: 0.0007 Dipole Moment: [e a0] X: 1.0767 Y: 0.0148 Z: -0.0031 Total: 1.0768 Dipole Moment: [D] X: 2.7367 Y: 0.0376 Z: -0.0080 Total: 2.7369 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:57:11 2019 Module time: user time = 64.64 seconds = 1.08 minutes system time = 3.03 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4810.12 seconds = 80.17 minutes system time = 238.28 seconds = 3.97 minutes total time = 397 seconds = 6.62 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065594394407 -0.000250935902 1.007825032070 O 1.407343611003 0.050021519638 -0.004848468137 15.994914619560 H 1.747907411515 -0.409999835479 0.765773013526 1.007825032070 H 1.743798390127 -0.447920977500 -0.753388907823 1.007825032070 Nuclear repulsion = 36.757337809561797 Reference energy = -152.126423581119695 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.208E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.708E-06 CGR 9 1 0 4.464E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264235811196954 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318157355200784 [Eh] Opposite-Spin Energy = -0.4078642612905238 [Eh] Correlation Energy = -0.5396799968106022 [Eh] Total Energy = -152.6661035779303006 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439385785066928 [Eh] SCS Opposite-Spin Energy = -0.4894371135486285 [Eh] SCS Correlation Energy = -0.5333756920553213 [Eh] SCS Total Energy = -152.6597992731750253 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002623430568 0.002770259430 -0.000075523947 2 0.000782881698 -0.002180431729 0.000052322341 3 -0.003003063617 -0.000669744478 0.000023909626 4 0.001383300196 -0.002263459498 0.000053037865 5 -0.000897942065 0.001126123952 -0.001852461799 6 -0.000888606777 0.001217252324 0.001798715914 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:57:24 2019 Module time: user time = 199.07 seconds = 3.32 minutes system time = 9.47 seconds = 0.16 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 4944.55 seconds = 82.41 minutes system time = 244.72 seconds = 4.08 minutes total time = 410 seconds = 6.83 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 16 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065982548869 -0.000242614485 1.007825032070 O 1.407276746549 0.049952494953 -0.004848373613 15.994914619560 H 1.748417542241 -0.409649306613 0.765768235925 1.007825032070 H 1.744349446802 -0.447564188993 -0.753393951809 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25748 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217573.91800 B = 6509.26180 C = 6508.87720 [MHz] Nuclear repulsion = 36.757062350190914 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830452215E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.08751667622789 -1.52088e+02 7.35761e-02 @DF-RHF iter 1: -152.06088540826863 2.66313e-02 1.17983e-02 @DF-RHF iter 2: -152.11080388305248 -4.99185e-02 6.38437e-03 DIIS @DF-RHF iter 3: -152.12513711514188 -1.43332e-02 1.18130e-03 DIIS @DF-RHF iter 4: -152.12624211951197 -1.10500e-03 3.34399e-04 DIIS @DF-RHF iter 5: -152.12640585930222 -1.63740e-04 9.79434e-05 DIIS @DF-RHF iter 6: -152.12641975332670 -1.38940e-05 3.97349e-05 DIIS @DF-RHF iter 7: -152.12642086317629 -1.10985e-06 9.18860e-06 DIIS @DF-RHF iter 8: -152.12642097692003 -1.13744e-07 1.79899e-06 DIIS @DF-RHF iter 9: -152.12642098229958 -5.37955e-09 3.98776e-07 DIIS @DF-RHF iter 10: -152.12642098253221 -2.32632e-10 9.03758e-08 DIIS @DF-RHF iter 11: -152.12642098254523 -1.30171e-11 1.34880e-08 DIIS @DF-RHF iter 12: -152.12642098254588 -6.53699e-13 3.65415e-09 DIIS @DF-RHF iter 13: -152.12642098254562 2.55795e-13 8.11503e-10 DIIS @DF-RHF iter 14: -152.12642098254597 -3.41061e-13 1.93686e-10 DIIS @DF-RHF iter 15: -152.12642098254534 6.25278e-13 4.82073e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592640 2A -20.534865 3A -1.380433 4A -1.321399 5A -0.742668 6A -0.694624 7A -0.614739 8A -0.558671 9A -0.530892 10A -0.480524 Virtual: 11A 0.022824 12A 0.045520 13A 0.046913 14A 0.076143 15A 0.121612 16A 0.142401 17A 0.164021 18A 0.169597 19A 0.177401 20A 0.186747 21A 0.215298 22A 0.218582 23A 0.234971 24A 0.244012 25A 0.270769 26A 0.272716 27A 0.299830 28A 0.313273 29A 0.367469 30A 0.371849 31A 0.372685 32A 0.413330 33A 0.414023 34A 0.440702 35A 0.443297 36A 0.456418 37A 0.486752 38A 0.580713 39A 0.593314 40A 0.610682 41A 0.671438 42A 0.706941 43A 0.718418 44A 0.729720 45A 0.753959 46A 0.777431 47A 0.785297 48A 0.796973 49A 0.828574 50A 0.831159 51A 0.860602 52A 0.893640 53A 0.906661 54A 0.933286 55A 0.945821 56A 0.961960 57A 0.968160 58A 0.972685 59A 0.988382 60A 1.000814 61A 1.019564 62A 1.024151 63A 1.036563 64A 1.053748 65A 1.071801 66A 1.126826 67A 1.155235 68A 1.186943 69A 1.188208 70A 1.233630 71A 1.239663 72A 1.247225 73A 1.293955 74A 1.308206 75A 1.395470 76A 1.430861 77A 1.490692 78A 1.513455 79A 1.563476 80A 1.571137 81A 1.638813 82A 1.650264 83A 1.710406 84A 1.728351 85A 1.816486 86A 1.828170 87A 1.951218 88A 1.997336 89A 2.061752 90A 2.095160 91A 2.135569 92A 2.263067 93A 2.310672 94A 2.317771 95A 2.328102 96A 2.416352 97A 2.448098 98A 2.463097 99A 2.478378 100A 2.493475 101A 2.506325 102A 2.509043 103A 2.567649 104A 2.614895 105A 2.666967 106A 2.688527 107A 2.752472 108A 2.753426 109A 2.780884 110A 2.824040 111A 2.858605 112A 2.910751 113A 2.932168 114A 3.011327 115A 3.014667 116A 3.024075 117A 3.750815 118A 3.787884 119A 3.789333 120A 4.032423 121A 4.083600 122A 4.088120 123A 4.191425 124A 4.233482 125A 4.242519 126A 4.256983 127A 4.286839 128A 4.311889 129A 4.341444 130A 4.413685 131A 4.417969 132A 4.476735 133A 4.481798 134A 4.482212 135A 4.502117 136A 4.558969 137A 4.606889 138A 4.733936 139A 4.749749 140A 4.850891 141A 4.890189 142A 5.042446 143A 5.114010 144A 5.174466 145A 5.182092 146A 5.241538 147A 5.285600 148A 5.320549 149A 5.361087 150A 5.436817 151A 5.598449 152A 5.649920 153A 5.744279 154A 5.773343 155A 6.242760 156A 6.373655 157A 6.515159 158A 6.569523 159A 6.791979 160A 6.792501 161A 6.927955 162A 6.993734 163A 7.164608 164A 7.174091 165A 7.284374 166A 7.309707 167A 7.312285 168A 7.334777 169A 7.359354 170A 7.369236 171A 7.394776 172A 7.443947 173A 7.468825 174A 7.545632 175A 7.598884 176A 7.741179 177A 7.932844 178A 7.936437 179A 8.019651 180A 8.091548 181A 8.890283 182A 8.921263 183A 15.870836 184A 16.997883 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642098254534 => Energetics <= Nuclear Repulsion Energy = 36.7570623501909139 One-Electron Energy = -282.8640563668469099 Two-Electron Energy = 93.9805730341106482 Total Energy = -152.1264209825453406 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: 1.0668 Y: 0.0428 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0107 Y: -0.0274 Z: 0.0007 Dipole Moment: [e a0] X: 1.0775 Y: 0.0155 Z: -0.0031 Total: 1.0776 Dipole Moment: [D] X: 2.7387 Y: 0.0394 Z: -0.0080 Total: 2.7390 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:57:29 2019 Module time: user time = 66.23 seconds = 1.10 minutes system time = 3.01 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 5011.27 seconds = 83.52 minutes system time = 247.77 seconds = 4.13 minutes total time = 415 seconds = 6.92 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065982548869 -0.000242614485 1.007825032070 O 1.407276746549 0.049952494953 -0.004848373613 15.994914619560 H 1.748417542241 -0.409649306613 0.765768235925 1.007825032070 H 1.744349446802 -0.447564188993 -0.753393951809 1.007825032070 Nuclear repulsion = 36.757062350190914 Reference energy = -152.126420982545341 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.219E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.711E-06 CGR 9 1 0 4.470E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264209825453406 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318166020479547 [Eh] Opposite-Spin Energy = -0.4078665670112102 [Eh] Correlation Energy = -0.5396831690591649 [Eh] Total Energy = -152.6661041516045145 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439388673493182 [Eh] SCS Opposite-Spin Energy = -0.4894398804134522 [Eh] SCS Correlation Energy = -0.5333787477627705 [Eh] SCS Total Energy = -152.6597997303081229 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002556032908 0.002727486535 -0.000074583284 2 0.000819288667 -0.002180977610 0.000052229090 3 -0.002971297565 -0.000620482169 0.000023299702 4 0.001374722550 -0.002265936123 0.000052726050 5 -0.000894238729 0.001124424182 -0.001851894142 6 -0.000884507831 0.001215485184 0.001798222585 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:57:41 2019 Module time: user time = 203.12 seconds = 3.39 minutes system time = 9.54 seconds = 0.16 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 5148.16 seconds = 85.80 minutes system time = 254.30 seconds = 4.24 minutes total time = 427 seconds = 7.12 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 17 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000510850830 1.007825032070 O 1.407309069937 0.049986492817 -0.004821923820 15.994914619560 H 1.748471444160 -0.409774037176 0.765690431533 1.007825032070 H 1.743782549266 -0.447784951962 -0.753467688476 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25644 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217542.73756 B = 6509.26508 C = 6508.90668 [MHz] Nuclear repulsion = 36.757193489284290 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830541231E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06115951702563 -1.52061e+02 6.78841e-02 @DF-RHF iter 1: -152.05578312565200 5.37639e-03 1.10751e-02 @DF-RHF iter 2: -152.11019984594168 -5.44167e-02 6.44800e-03 DIIS @DF-RHF iter 3: -152.12500787267828 -1.48080e-02 1.15305e-03 DIIS @DF-RHF iter 4: -152.12626229470968 -1.25442e-03 3.33890e-04 DIIS @DF-RHF iter 5: -152.12641321555338 -1.50921e-04 5.40035e-05 DIIS @DF-RHF iter 6: -152.12642190196965 -8.68642e-06 1.98709e-05 DIIS @DF-RHF iter 7: -152.12642216711833 -2.65149e-07 5.69834e-06 DIIS @DF-RHF iter 8: -152.12642221225167 -4.51333e-08 9.29458e-07 DIIS @DF-RHF iter 9: -152.12642221483446 -2.58279e-09 3.16204e-07 DIIS @DF-RHF iter 10: -152.12642221499118 -1.56717e-10 7.53870e-08 DIIS @DF-RHF iter 11: -152.12642221500010 -8.92442e-12 1.35015e-08 DIIS @DF-RHF iter 12: -152.12642221500059 -4.83169e-13 3.46158e-09 DIIS @DF-RHF iter 13: -152.12642221500028 3.12639e-13 8.85476e-10 DIIS @DF-RHF iter 14: -152.12642221500028 0.00000e+00 2.05402e-10 DIIS @DF-RHF iter 15: -152.12642221500082 -5.40012e-13 4.34455e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321404 5A -0.742670 6A -0.694651 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076139 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270777 26A 0.272712 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413335 33A 0.414012 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610704 41A 0.671414 42A 0.706947 43A 0.718400 44A 0.729705 45A 0.753948 46A 0.777423 47A 0.785319 48A 0.796996 49A 0.828577 50A 0.831156 51A 0.860576 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961945 57A 0.968160 58A 0.972680 59A 0.988407 60A 1.000803 61A 1.019580 62A 1.024166 63A 1.036570 64A 1.053734 65A 1.071828 66A 1.126799 67A 1.155245 68A 1.186946 69A 1.188215 70A 1.233687 71A 1.239658 72A 1.247230 73A 1.293917 74A 1.308047 75A 1.395470 76A 1.430858 77A 1.490770 78A 1.513536 79A 1.563482 80A 1.571069 81A 1.638751 82A 1.650301 83A 1.710388 84A 1.728324 85A 1.816443 86A 1.828131 87A 1.951098 88A 1.997381 89A 2.061845 90A 2.095259 91A 2.135561 92A 2.263096 93A 2.310647 94A 2.317774 95A 2.328149 96A 2.416308 97A 2.448051 98A 2.463108 99A 2.478415 100A 2.493433 101A 2.506293 102A 2.509035 103A 2.567781 104A 2.614837 105A 2.667023 106A 2.688518 107A 2.752465 108A 2.753466 109A 2.780846 110A 2.823978 111A 2.858638 112A 2.910668 113A 2.932158 114A 3.011464 115A 3.014622 116A 3.024064 117A 3.750809 118A 3.788130 119A 3.789324 120A 4.032385 121A 4.083501 122A 4.088040 123A 4.191497 124A 4.233601 125A 4.242514 126A 4.256968 127A 4.286986 128A 4.311929 129A 4.341566 130A 4.413697 131A 4.417976 132A 4.476742 133A 4.481764 134A 4.482258 135A 4.502121 136A 4.558964 137A 4.606747 138A 4.733834 139A 4.749706 140A 4.850872 141A 4.890168 142A 5.042491 143A 5.114117 144A 5.174559 145A 5.181972 146A 5.241552 147A 5.285545 148A 5.320582 149A 5.361181 150A 5.436748 151A 5.598371 152A 5.650106 153A 5.744466 154A 5.773393 155A 6.242756 156A 6.373530 157A 6.515148 158A 6.569555 159A 6.791744 160A 6.792484 161A 6.928084 162A 6.993555 163A 7.164638 164A 7.174113 165A 7.284328 166A 7.309705 167A 7.312285 168A 7.334933 169A 7.359378 170A 7.369123 171A 7.394791 172A 7.443933 173A 7.468784 174A 7.545632 175A 7.598919 176A 7.741276 177A 7.932868 178A 7.936520 179A 8.019623 180A 8.091611 181A 8.890404 182A 8.921222 183A 15.870870 184A 16.998532 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642221500082 => Energetics <= Nuclear Repulsion Energy = 36.7571934892842904 One-Electron Energy = -282.8642457852212146 Two-Electron Energy = 93.9806300809361090 Total Energy = -152.1264222150007868 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: 1.0663 Y: 0.0423 Z: -0.0042 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0008 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0034 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0086 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:57:46 2019 Module time: user time = 63.52 seconds = 1.06 minutes system time = 3.23 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 5212.16 seconds = 86.87 minutes system time = 257.57 seconds = 4.29 minutes total time = 432 seconds = 7.20 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000510850830 1.007825032070 O 1.407309069937 0.049986492817 -0.004821923820 15.994914619560 H 1.748471444160 -0.409774037176 0.765690431533 1.007825032070 H 1.743782549266 -0.447784951962 -0.753467688476 1.007825032070 Nuclear repulsion = 36.757193489284290 Reference energy = -152.126422215000815 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.214E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.467E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264222150008152 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161915059016 [Eh] Opposite-Spin Energy = -0.4078654725971368 [Eh] Correlation Energy = -0.5396816641030384 [Eh] Total Energy = -152.6661038791038436 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387305019672 [Eh] SCS Opposite-Spin Energy = -0.4894385671165642 [Eh] SCS Correlation Energy = -0.5333772976185314 [Eh] SCS Total Energy = -152.6597995126193439 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002587961699 0.002748217560 -0.000070730912 2 0.000801682606 -0.002180723603 0.000052505121 3 -0.002986008794 -0.000644480286 0.000013371727 4 0.001378906214 -0.002264631268 0.000058664638 5 -0.000893118362 0.001124952267 -0.001852218013 6 -0.000889423362 0.001216665330 0.001798407439 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:57:59 2019 Module time: user time = 203.63 seconds = 3.39 minutes system time = 14.25 seconds = 0.24 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 5352.27 seconds = 89.20 minutes system time = 268.59 seconds = 4.48 minutes total time = 445 seconds = 7.42 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 18 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 0.000017300443 1.007825032070 O 1.407311287615 0.049987521775 -0.004874917930 15.994914619560 H 1.747853509596 -0.409875104916 0.765850817918 1.007825032070 H 1.744365287664 -0.447700214531 -0.753315171156 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25637 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217540.50824 B = 6509.26402 C = 6508.90914 [MHz] Nuclear repulsion = 36.757206736009323 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830486017E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.14165069401395 -1.52142e+02 6.83821e-02 @DF-RHF iter 1: -152.05363852346176 8.80122e-02 1.24110e-02 @DF-RHF iter 2: -152.10885627966908 -5.52178e-02 6.27019e-03 DIIS @DF-RHF iter 3: -152.12500765690214 -1.61514e-02 1.25371e-03 DIIS @DF-RHF iter 4: -152.12623378406593 -1.22613e-03 3.47337e-04 DIIS @DF-RHF iter 5: -152.12640658545632 -1.72801e-04 9.48976e-05 DIIS @DF-RHF iter 6: -152.12642081408760 -1.42286e-05 4.29776e-05 DIIS @DF-RHF iter 7: -152.12642219901323 -1.38493e-06 9.88050e-06 DIIS @DF-RHF iter 8: -152.12642234742549 -1.48412e-07 2.03654e-06 DIIS @DF-RHF iter 9: -152.12642235475795 -7.33246e-09 3.64613e-07 DIIS @DF-RHF iter 10: -152.12642235498276 -2.24816e-10 8.47106e-08 DIIS @DF-RHF iter 11: -152.12642235499393 -1.11697e-11 1.44625e-08 DIIS @DF-RHF iter 12: -152.12642235499433 -3.97904e-13 2.44031e-09 DIIS @DF-RHF iter 13: -152.12642235499422 1.13687e-13 7.89396e-10 DIIS @DF-RHF iter 14: -152.12642235499456 -3.41061e-13 1.69101e-10 DIIS @DF-RHF iter 15: -152.12642235499436 1.98952e-13 4.17464e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321405 5A -0.742670 6A -0.694653 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164025 18A 0.169597 19A 0.177400 20A 0.186740 21A 0.215301 22A 0.218564 23A 0.234963 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371859 31A 0.372693 32A 0.413336 33A 0.414012 34A 0.440688 35A 0.443310 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593300 40A 0.610705 41A 0.671413 42A 0.706948 43A 0.718399 44A 0.729704 45A 0.753947 46A 0.777422 47A 0.785320 48A 0.796998 49A 0.828577 50A 0.831156 51A 0.860574 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945827 56A 0.961944 57A 0.968160 58A 0.972679 59A 0.988409 60A 1.000802 61A 1.019581 62A 1.024168 63A 1.036570 64A 1.053733 65A 1.071830 66A 1.126797 67A 1.155246 68A 1.186946 69A 1.188215 70A 1.233691 71A 1.239657 72A 1.247231 73A 1.293914 74A 1.308036 75A 1.395469 76A 1.430858 77A 1.490775 78A 1.513541 79A 1.563483 80A 1.571064 81A 1.638747 82A 1.650303 83A 1.710388 84A 1.728322 85A 1.816440 86A 1.828128 87A 1.951090 88A 1.997384 89A 2.061852 90A 2.095266 91A 2.135561 92A 2.263098 93A 2.310645 94A 2.317774 95A 2.328152 96A 2.416305 97A 2.448047 98A 2.463109 99A 2.478418 100A 2.493429 101A 2.506291 102A 2.509034 103A 2.567790 104A 2.614833 105A 2.667028 106A 2.688518 107A 2.752466 108A 2.753468 109A 2.780842 110A 2.823975 111A 2.858640 112A 2.910662 113A 2.932157 114A 3.011472 115A 3.014620 116A 3.024063 117A 3.750809 118A 3.788147 119A 3.789323 120A 4.032383 121A 4.083494 122A 4.088034 123A 4.191502 124A 4.233610 125A 4.242514 126A 4.256967 127A 4.286997 128A 4.311932 129A 4.341575 130A 4.413697 131A 4.417977 132A 4.476744 133A 4.481761 134A 4.482261 135A 4.502121 136A 4.558964 137A 4.606737 138A 4.733828 139A 4.749703 140A 4.850872 141A 4.890167 142A 5.042496 143A 5.114126 144A 5.174565 145A 5.181965 146A 5.241553 147A 5.285542 148A 5.320584 149A 5.361188 150A 5.436744 151A 5.598368 152A 5.650120 153A 5.744480 154A 5.773396 155A 6.242757 156A 6.373521 157A 6.515147 158A 6.569557 159A 6.791727 160A 6.792484 161A 6.928094 162A 6.993543 163A 7.164640 164A 7.174115 165A 7.284325 166A 7.309705 167A 7.312285 168A 7.334945 169A 7.359380 170A 7.369115 171A 7.394792 172A 7.443933 173A 7.468782 174A 7.545631 175A 7.598921 176A 7.741284 177A 7.932870 178A 7.936525 179A 8.019624 180A 8.091615 181A 8.890412 182A 8.921222 183A 15.870878 184A 16.998596 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642235499436 => Energetics <= Nuclear Repulsion Energy = 36.7572067360093229 One-Electron Energy = -282.8642660135168967 Two-Electron Energy = 93.9806369225132130 Total Energy = -152.1264223549943608 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: 1.0663 Y: 0.0423 Z: -0.0034 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0005 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0029 Total: 1.0772 Dipole Moment: [D] X: 2.7376 Y: 0.0384 Z: -0.0073 Total: 2.7379 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:58:04 2019 Module time: user time = 64.47 seconds = 1.07 minutes system time = 2.59 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 5417.19 seconds = 90.29 minutes system time = 271.22 seconds = 4.52 minutes total time = 450 seconds = 7.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 0.000017300443 1.007825032070 O 1.407311287615 0.049987521775 -0.004874917930 15.994914619560 H 1.747853509596 -0.409875104916 0.765850817918 1.007825032070 H 1.744365287664 -0.447700214531 -0.753315171156 1.007825032070 Nuclear repulsion = 36.757206736009323 Reference energy = -152.126422354994361 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.213E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.466E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264223549943608 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161448345801 [Eh] Opposite-Spin Energy = -0.4078653527385801 [Eh] Correlation Energy = -0.5396814975731602 [Eh] Total Energy = -152.6661038525675167 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387149448600 [Eh] SCS Opposite-Spin Energy = -0.4894384232862961 [Eh] SCS Correlation Energy = -0.5333771382311562 [Eh] SCS Total Energy = -152.6597994932255062 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002591460095 0.002749531797 -0.000079374635 2 0.000800486563 -0.002180687184 0.000052045755 3 -0.002988306462 -0.000645747770 0.000033836612 4 0.001379166732 -0.002264836923 0.000047078009 5 -0.000899084058 0.001125624850 -0.001852117469 6 -0.000883722870 0.001216115230 0.001798531728 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:58:17 2019 Module time: user time = 201.17 seconds = 3.35 minutes system time = 9.25 seconds = 0.15 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 5553.89 seconds = 92.56 minutes system time = 277.88 seconds = 4.63 minutes total time = 463 seconds = 7.72 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 19 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407284613702 0.050023129498 -0.004849388540 15.994914619560 H 1.748365822120 -0.410111888026 0.765778319043 1.007825032070 H 1.744276309498 -0.448028551831 -0.753383766586 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25470 B = 0.21712 C = 0.21711 [cm^-1] Rotational constants: A = 217490.48200 B = 6509.19446 C = 6508.88452 [MHz] Nuclear repulsion = 36.754883020382806 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2833990319E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.08708041026242 -1.52087e+02 7.35604e-02 @DF-RHF iter 1: -152.06087375430667 2.62067e-02 1.17972e-02 @DF-RHF iter 2: -152.11078603183861 -4.99123e-02 6.38397e-03 DIIS @DF-RHF iter 3: -152.12511813238427 -1.43321e-02 1.18132e-03 DIIS @DF-RHF iter 4: -152.12622331021828 -1.10518e-03 3.34434e-04 DIIS @DF-RHF iter 5: -152.12638716387454 -1.63854e-04 9.78704e-05 DIIS @DF-RHF iter 6: -152.12640106881474 -1.39049e-05 2.80311e-05 DIIS @DF-RHF iter 7: -152.12640217318554 -1.10437e-06 8.52197e-06 DIIS @DF-RHF iter 8: -152.12640228712485 -1.13939e-07 1.66829e-06 DIIS @DF-RHF iter 9: -152.12640229252378 -5.39893e-09 3.99336e-07 DIIS @DF-RHF iter 10: -152.12640229275715 -2.33371e-10 9.04691e-08 DIIS @DF-RHF iter 11: -152.12640229277054 -1.33866e-11 1.45890e-08 DIIS @DF-RHF iter 12: -152.12640229277068 -1.42109e-13 3.66203e-09 DIIS @DF-RHF iter 13: -152.12640229277068 0.00000e+00 8.77632e-10 DIIS @DF-RHF iter 14: -152.12640229277065 2.84217e-14 1.79294e-10 DIIS @DF-RHF iter 15: -152.12640229277068 -2.84217e-14 3.27753e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592697 2A -20.534861 3A -1.380336 4A -1.321399 5A -0.742463 6A -0.694648 7A -0.614760 8A -0.558670 9A -0.530874 10A -0.480524 Virtual: 11A 0.022819 12A 0.045522 13A 0.046912 14A 0.076139 15A 0.121607 16A 0.142391 17A 0.164026 18A 0.169598 19A 0.177405 20A 0.186743 21A 0.215306 22A 0.218539 23A 0.234964 24A 0.243994 25A 0.270772 26A 0.272696 27A 0.299825 28A 0.313281 29A 0.367464 30A 0.371834 31A 0.372690 32A 0.413329 33A 0.413992 34A 0.440699 35A 0.443291 36A 0.456364 37A 0.486753 38A 0.580712 39A 0.593273 40A 0.610716 41A 0.671378 42A 0.706980 43A 0.718422 44A 0.729716 45A 0.753950 46A 0.777424 47A 0.785293 48A 0.796950 49A 0.828535 50A 0.831144 51A 0.860543 52A 0.893635 53A 0.906657 54A 0.933257 55A 0.945812 56A 0.961945 57A 0.968155 58A 0.972709 59A 0.988403 60A 1.000795 61A 1.019530 62A 1.024102 63A 1.036521 64A 1.053727 65A 1.071806 66A 1.126734 67A 1.155205 68A 1.186923 69A 1.188178 70A 1.233755 71A 1.239627 72A 1.247197 73A 1.293877 74A 1.307987 75A 1.395509 76A 1.430826 77A 1.490756 78A 1.513454 79A 1.563480 80A 1.570943 81A 1.638698 82A 1.650247 83A 1.710383 84A 1.728278 85A 1.816544 86A 1.828156 87A 1.951100 88A 1.997401 89A 2.061593 90A 2.095207 91A 2.135479 92A 2.263131 93A 2.310598 94A 2.317774 95A 2.328118 96A 2.416236 97A 2.448063 98A 2.463139 99A 2.478457 100A 2.493459 101A 2.506311 102A 2.509025 103A 2.567709 104A 2.614850 105A 2.667118 106A 2.688495 107A 2.752311 108A 2.753437 109A 2.780853 110A 2.823956 111A 2.858468 112A 2.910629 113A 2.932174 114A 3.011471 115A 3.014618 116A 3.024075 117A 3.750792 118A 3.787785 119A 3.788745 120A 4.032267 121A 4.083497 122A 4.088017 123A 4.190969 124A 4.233596 125A 4.242379 126A 4.256767 127A 4.286904 128A 4.311763 129A 4.341566 130A 4.413526 131A 4.417983 132A 4.476732 133A 4.481811 134A 4.482096 135A 4.501832 136A 4.558858 137A 4.606321 138A 4.733854 139A 4.749543 140A 4.850837 141A 4.890169 142A 5.042432 143A 5.113754 144A 5.173897 145A 5.181921 146A 5.241366 147A 5.284939 148A 5.319831 149A 5.361056 150A 5.436687 151A 5.598325 152A 5.649451 153A 5.744275 154A 5.773070 155A 6.242784 156A 6.373535 157A 6.515054 158A 6.569557 159A 6.791681 160A 6.792491 161A 6.928077 162A 6.993508 163A 7.164515 164A 7.173679 165A 7.284060 166A 7.308979 167A 7.312033 168A 7.334961 169A 7.359282 170A 7.369216 171A 7.394811 172A 7.443686 173A 7.468682 174A 7.545581 175A 7.598351 176A 7.741246 177A 7.932024 178A 7.936108 179A 8.019623 180A 8.091579 181A 8.889366 182A 8.921212 183A 15.865583 184A 16.996564 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12640229277068 => Energetics <= Nuclear Repulsion Energy = 36.7548830203828061 One-Electron Energy = -282.8601039787889135 Two-Electron Energy = 93.9788186656354299 Total Energy = -152.1264022927706776 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: 1.0667 Y: 0.0418 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0106 Y: -0.0269 Z: 0.0006 Dipole Moment: [e a0] X: 1.0773 Y: 0.0148 Z: -0.0031 Total: 1.0774 Dipole Moment: [D] X: 2.7382 Y: 0.0377 Z: -0.0079 Total: 2.7385 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:58:21 2019 Module time: user time = 64.46 seconds = 1.07 minutes system time = 2.72 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5618.84 seconds = 93.65 minutes system time = 280.63 seconds = 4.68 minutes total time = 467 seconds = 7.78 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407284613702 0.050023129498 -0.004849388540 15.994914619560 H 1.748365822120 -0.410111888026 0.765778319043 1.007825032070 H 1.744276309498 -0.448028551831 -0.753383766586 1.007825032070 Nuclear repulsion = 36.754883020382806 Reference energy = -152.126402292770678 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.583E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.360E-03 CGR 4 0 1 5.447E-04 CGR 5 0 1 1.585E-04 CGR 6 0 1 5.078E-05 CGR 7 0 1 1.335E-05 CGR 8 0 1 1.711E-06 CGR 9 1 0 4.465E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264022927706776 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318214343696598 [Eh] Opposite-Spin Energy = -0.4078821891606066 [Eh] Correlation Energy = -0.5397036235302665 [Eh] Total Energy = -152.6661059163009497 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439404781232199 [Eh] SCS Opposite-Spin Energy = -0.4894586269927280 [Eh] SCS Correlation Energy = -0.5333991051159479 [Eh] SCS Total Energy = -152.6598013978866391 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002590359746 0.002748383569 -0.000075043425 2 0.000801205710 -0.002180622964 0.000052273396 3 -0.002987406834 -0.000643691886 0.000023568394 4 0.001178668557 -0.001988262254 0.000044095235 5 -0.000795221092 0.000989631989 -0.001693598546 6 -0.000787606085 0.001074561546 0.001648704946 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:58:34 2019 Module time: user time = 202.90 seconds = 3.38 minutes system time = 10.32 seconds = 0.17 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 5757.28 seconds = 95.95 minutes system time = 288.23 seconds = 4.80 minutes total time = 480 seconds = 8.00 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 20 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407335743850 0.049950885093 -0.004847453210 15.994914619560 H 1.747959131636 -0.409537254066 0.765762930408 1.007825032070 H 1.743871527432 -0.447456614662 -0.753399093046 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25811 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217592.77014 B = 6509.33373 C = 6508.93223 [MHz] Nuclear repulsion = 36.759518791334735 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2827009064E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06039380260140 -1.52060e+02 7.33673e-02 @DF-RHF iter 1: -152.05659493733242 3.79887e-03 1.18732e-02 @DF-RHF iter 2: -152.11032621789158 -5.37313e-02 6.40407e-03 DIIS @DF-RHF iter 3: -152.12495856028551 -1.46323e-02 1.23749e-03 DIIS @DF-RHF iter 4: -152.12625078258583 -1.29222e-03 3.49585e-04 DIIS @DF-RHF iter 5: -152.12642827230562 -1.77490e-04 8.67464e-05 DIIS @DF-RHF iter 6: -152.12644146671354 -1.31944e-05 1.79492e-05 DIIS @DF-RHF iter 7: -152.12644196413669 -4.97423e-07 5.41196e-06 DIIS @DF-RHF iter 8: -152.12644201140185 -4.72652e-08 2.44942e-06 DIIS @DF-RHF iter 9: -152.12644201962070 -8.21885e-09 4.65743e-07 DIIS @DF-RHF iter 10: -152.12644201993160 -3.10905e-10 1.07454e-07 DIIS @DF-RHF iter 11: -152.12644201994704 -1.54330e-11 1.89737e-08 DIIS @DF-RHF iter 12: -152.12644201994792 -8.81073e-13 5.09670e-09 DIIS @DF-RHF iter 13: -152.12644201994806 -1.42109e-13 1.08460e-09 DIIS @DF-RHF iter 14: -152.12644201994786 1.98952e-13 1.81395e-10 DIIS @DF-RHF iter 15: -152.12644201994826 -3.97904e-13 6.49744e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592587 2A -20.534870 3A -1.380533 4A -1.321410 5A -0.742877 6A -0.694656 7A -0.614719 8A -0.558677 9A -0.530894 10A -0.480533 Virtual: 11A 0.022833 12A 0.045520 13A 0.046911 14A 0.076138 15A 0.121611 16A 0.142419 17A 0.164023 18A 0.169596 19A 0.177396 20A 0.186738 21A 0.215297 22A 0.218590 23A 0.234963 24A 0.244022 25A 0.270783 26A 0.272727 27A 0.299828 28A 0.313277 29A 0.367463 30A 0.371883 31A 0.372696 32A 0.413344 33A 0.414030 34A 0.440678 35A 0.443328 36A 0.456479 37A 0.486746 38A 0.580707 39A 0.593328 40A 0.610693 41A 0.671450 42A 0.706915 43A 0.718377 44A 0.729692 45A 0.753946 46A 0.777421 47A 0.785346 48A 0.797045 49A 0.828619 50A 0.831167 51A 0.860607 52A 0.893639 53A 0.906679 54A 0.933305 55A 0.945841 56A 0.961944 57A 0.968165 58A 0.972650 59A 0.988413 60A 1.000810 61A 1.019632 62A 1.024232 63A 1.036620 64A 1.053739 65A 1.071852 66A 1.126862 67A 1.155286 68A 1.186971 69A 1.188251 70A 1.233623 71A 1.239687 72A 1.247264 73A 1.293954 74A 1.308097 75A 1.395429 76A 1.430889 77A 1.490789 78A 1.513623 79A 1.563485 80A 1.571190 81A 1.638801 82A 1.650357 83A 1.710394 84A 1.728368 85A 1.816340 86A 1.828101 87A 1.951088 88A 1.997364 89A 2.062106 90A 2.095317 91A 2.135644 92A 2.263062 93A 2.310694 94A 2.317773 95A 2.328183 96A 2.416378 97A 2.448034 98A 2.463077 99A 2.478376 100A 2.493404 101A 2.506274 102A 2.509044 103A 2.567862 104A 2.614821 105A 2.666933 106A 2.688541 107A 2.752623 108A 2.753496 109A 2.780834 110A 2.823998 111A 2.858811 112A 2.910701 113A 2.932141 114A 3.011466 115A 3.014623 116A 3.024052 117A 3.750825 118A 3.788493 119A 3.789901 120A 4.032502 121A 4.083499 122A 4.088056 123A 4.192030 124A 4.233615 125A 4.242649 126A 4.257167 127A 4.287080 128A 4.312099 129A 4.341575 130A 4.413869 131A 4.417969 132A 4.476753 133A 4.481714 134A 4.482422 135A 4.502412 136A 4.559070 137A 4.607162 138A 4.733808 139A 4.749865 140A 4.850907 141A 4.890164 142A 5.042555 143A 5.114489 144A 5.175227 145A 5.182015 146A 5.241740 147A 5.286153 148A 5.321329 149A 5.361317 150A 5.436806 151A 5.598416 152A 5.650774 153A 5.744668 154A 5.773724 155A 6.242730 156A 6.373517 157A 6.515240 158A 6.569554 159A 6.791797 160A 6.792470 161A 6.928102 162A 6.993589 163A 7.164762 164A 7.174550 165A 7.284588 166A 7.310271 167A 7.312704 168A 7.334917 169A 7.359476 170A 7.369023 171A 7.394772 172A 7.444181 173A 7.468884 174A 7.545682 175A 7.599492 176A 7.741315 177A 7.933718 178A 7.936937 179A 8.019624 180A 8.091648 181A 8.891449 182A 8.921232 183A 15.876151 184A 17.000588 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12644201994826 => Energetics <= Nuclear Repulsion Energy = 36.7595187913347345 One-Electron Energy = -282.8684101322969013 Two-Electron Energy = 93.9824493210139025 Total Energy = -152.1264420199482856 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: 1.0659 Y: 0.0429 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0110 Y: -0.0274 Z: 0.0007 Dipole Moment: [e a0] X: 1.0769 Y: 0.0154 Z: -0.0031 Total: 1.0770 Dipole Moment: [D] X: 2.7371 Y: 0.0392 Z: -0.0080 Total: 2.7374 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:58:39 2019 Module time: user time = 64.42 seconds = 1.07 minutes system time = 2.91 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 5822.15 seconds = 97.04 minutes system time = 291.18 seconds = 4.85 minutes total time = 485 seconds = 8.08 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407335743850 0.049950885093 -0.004847453210 15.994914619560 H 1.747959131636 -0.409537254066 0.765762930408 1.007825032070 H 1.743871527432 -0.447456614662 -0.753399093046 1.007825032070 Nuclear repulsion = 36.759518791334735 Reference energy = -152.126442019948257 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.580E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.358E-03 CGR 4 0 1 5.451E-04 CGR 5 0 1 1.594E-04 CGR 6 0 1 5.344E-05 CGR 7 0 1 1.338E-05 CGR 8 0 1 1.708E-06 CGR 9 1 0 4.468E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264420199482572 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318109054641483 [Eh] Opposite-Spin Energy = -0.4078486428687842 [Eh] Correlation Energy = -0.5396595483329325 [Eh] Total Energy = -152.6661015682811922 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439369684880494 [Eh] SCS Opposite-Spin Energy = -0.4894183714425410 [Eh] SCS Correlation Energy = -0.5333553399305905 [Eh] SCS Total Energy = -152.6597973598788371 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002589131742 0.002749369651 -0.000075063285 2 0.000800963449 -0.002180784680 0.000052277598 3 -0.002986983570 -0.000646541206 0.000023640879 4 0.001579594520 -0.002541469437 0.000061673905 5 -0.000997078662 0.001261071073 -0.002011167151 6 -0.000985627482 0.001358354598 0.001948638053 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:58:52 2019 Module time: user time = 201.54 seconds = 3.36 minutes system time = 9.33 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 5959.27 seconds = 99.32 minutes system time = 297.60 seconds = 4.96 minutes total time = 498 seconds = 8.30 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 21 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049985978117 -0.004884199170 15.994914619560 H 1.748289126555 -0.409995373156 0.766058664659 1.007825032070 H 1.743947268788 -0.447555447316 -0.753111642241 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.81052 B = 6509.26875 C = 6508.90407 [MHz] Nuclear repulsion = 36.757210968392101 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830483523E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.14166434807925 -1.52142e+02 6.83824e-02 @DF-RHF iter 1: -152.05364227548725 8.80221e-02 1.24109e-02 @DF-RHF iter 2: -152.10885710517931 -5.52148e-02 6.27008e-03 DIIS @DF-RHF iter 3: -152.12500769865142 -1.61506e-02 1.25366e-03 DIIS @DF-RHF iter 4: -152.12623357299933 -1.22587e-03 3.47293e-04 DIIS @DF-RHF iter 5: -152.12640631162330 -1.72739e-04 1.02488e-04 DIIS @DF-RHF iter 6: -152.12642053342890 -1.42218e-05 4.29733e-05 DIIS @DF-RHF iter 7: -152.12642191796331 -1.38453e-06 9.87657e-06 DIIS @DF-RHF iter 8: -152.12642206625537 -1.48292e-07 1.43938e-06 DIIS @DF-RHF iter 9: -152.12642207358152 -7.32615e-09 3.64523e-07 DIIS @DF-RHF iter 10: -152.12642207380631 -2.24787e-10 9.14959e-08 DIIS @DF-RHF iter 11: -152.12642207381788 -1.15676e-11 1.44658e-08 DIIS @DF-RHF iter 12: -152.12642207381811 -2.27374e-13 2.44279e-09 DIIS @DF-RHF iter 13: -152.12642207381751 5.96856e-13 7.90806e-10 DIIS @DF-RHF iter 14: -152.12642207381793 -4.26326e-13 1.29393e-10 DIIS @DF-RHF iter 15: -152.12642207381802 -8.52651e-14 3.88418e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321405 5A -0.742671 6A -0.694652 7A -0.614739 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272712 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785320 48A 0.796998 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945827 56A 0.961944 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000803 61A 1.019579 62A 1.024169 63A 1.036571 64A 1.053733 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186947 69A 1.188214 70A 1.233689 71A 1.239657 72A 1.247231 73A 1.293916 74A 1.308042 75A 1.395469 76A 1.430857 77A 1.490773 78A 1.513539 79A 1.563483 80A 1.571067 81A 1.638750 82A 1.650302 83A 1.710389 84A 1.728323 85A 1.816441 86A 1.828129 87A 1.951094 88A 1.997383 89A 2.061844 90A 2.095267 91A 2.135563 92A 2.263096 93A 2.310646 94A 2.317774 95A 2.328151 96A 2.416306 97A 2.448050 98A 2.463109 99A 2.478416 100A 2.493431 101A 2.506292 102A 2.509034 103A 2.567786 104A 2.614835 105A 2.667025 106A 2.688519 107A 2.752464 108A 2.753469 109A 2.780844 110A 2.823976 111A 2.858641 112A 2.910665 113A 2.932157 114A 3.011468 115A 3.014621 116A 3.024063 117A 3.750809 118A 3.787976 119A 3.789489 120A 4.032384 121A 4.083498 122A 4.088037 123A 4.191500 124A 4.233606 125A 4.242516 126A 4.256969 127A 4.286992 128A 4.311931 129A 4.341571 130A 4.413698 131A 4.417976 132A 4.476743 133A 4.481757 134A 4.482265 135A 4.502123 136A 4.558964 137A 4.606743 138A 4.733831 139A 4.749705 140A 4.850872 141A 4.890167 142A 5.042493 143A 5.114122 144A 5.174545 145A 5.181983 146A 5.241550 147A 5.285546 148A 5.320595 149A 5.361186 150A 5.436747 151A 5.598370 152A 5.650117 153A 5.744474 154A 5.773396 155A 6.242757 156A 6.373525 157A 6.515150 158A 6.569556 159A 6.791739 160A 6.792480 161A 6.928089 162A 6.993549 163A 7.164630 164A 7.174121 165A 7.284329 166A 7.309705 167A 7.312285 168A 7.334943 169A 7.359379 170A 7.369120 171A 7.394792 172A 7.443935 173A 7.468784 174A 7.545632 175A 7.598925 176A 7.741280 177A 7.932771 178A 7.936628 179A 8.019623 180A 8.091613 181A 8.890409 182A 8.921224 183A 15.870903 184A 16.998577 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642207381802 => Energetics <= Nuclear Repulsion Energy = 36.7572109683921013 One-Electron Energy = -282.8642748149816839 Two-Electron Energy = 93.9806417727715768 Total Energy = -152.1264220738180200 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: 1.0663 Y: 0.0423 Z: -0.0033 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0004 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0028 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0071 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:58:56 2019 Module time: user time = 64.98 seconds = 1.08 minutes system time = 2.93 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6024.71 seconds = 100.41 minutes system time = 300.56 seconds = 5.01 minutes total time = 502 seconds = 8.37 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049985978117 -0.004884199170 15.994914619560 H 1.748289126555 -0.409995373156 0.766058664659 1.007825032070 H 1.743947268788 -0.447555447316 -0.753111642241 1.007825032070 Nuclear repulsion = 36.757210968392101 Reference energy = -152.126422073818020 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.214E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.467E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264220738180200 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161450105164 [Eh] Opposite-Spin Energy = -0.4078653454367234 [Eh] Correlation Energy = -0.5396814904472398 [Eh] Total Energy = -152.6661035642652564 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387150035055 [Eh] SCS Opposite-Spin Energy = -0.4894384145240680 [Eh] SCS Correlation Energy = -0.5333771295275734 [Eh] SCS Total Energy = -152.6597992033455853 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002589744075 0.002748874840 -0.000075215942 2 0.000801084219 -0.002180702936 0.000052333095 3 -0.002987197325 -0.000645133337 0.000023167981 4 0.001378478095 -0.002282413258 -0.000590143742 5 -0.000751483562 0.000931254657 -0.001526753697 6 -0.001030625501 0.001428120033 0.002116612305 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:59:09 2019 Module time: user time = 203.16 seconds = 3.39 minutes system time = 9.74 seconds = 0.16 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 6162.89 seconds = 102.71 minutes system time = 307.37 seconds = 5.12 minutes total time = 515 seconds = 8.58 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 22 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049988036475 -0.004812642580 15.994914619560 H 1.748035827201 -0.409653768936 0.765482584792 1.007825032070 H 1.744200568142 -0.447929719177 -0.753671217391 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25640 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.40582 B = 6509.27100 C = 6508.90113 [MHz] Nuclear repulsion = 36.757193486520627 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830513038E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.06708523881349 -1.52067e+02 7.33982e-02 @DF-RHF iter 1: -152.05803789862313 9.04734e-03 1.18028e-02 @DF-RHF iter 2: -152.11040716252566 -5.23693e-02 6.37265e-03 DIIS @DF-RHF iter 3: -152.12491905968466 -1.45119e-02 1.23667e-03 DIIS @DF-RHF iter 4: -152.12622700476902 -1.30795e-03 2.49399e-04 DIIS @DF-RHF iter 5: -152.12640896920288 -1.81964e-04 6.07059e-05 DIIS @DF-RHF iter 6: -152.12642157344777 -1.26042e-05 1.48096e-05 DIIS @DF-RHF iter 7: -152.12642190710253 -3.33655e-07 3.65321e-06 DIIS @DF-RHF iter 8: -152.12642192161277 -1.45102e-08 1.76996e-06 DIIS @DF-RHF iter 9: -152.12642192414512 -2.53235e-09 3.52315e-07 DIIS @DF-RHF iter 10: -152.12642192429783 -1.52710e-10 8.25865e-08 DIIS @DF-RHF iter 11: -152.12642192430695 -9.12337e-12 1.53852e-08 DIIS @DF-RHF iter 12: -152.12642192430749 -5.40012e-13 4.13523e-09 DIIS @DF-RHF iter 13: -152.12642192430718 3.12639e-13 5.92077e-10 DIIS @DF-RHF iter 14: -152.12642192430712 5.68434e-14 1.83196e-10 DIIS @DF-RHF iter 15: -152.12642192430732 -1.98952e-13 4.45984e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321404 5A -0.742669 6A -0.694652 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593300 40A 0.610705 41A 0.671413 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785319 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961944 57A 0.968160 58A 0.972680 59A 0.988408 60A 1.000803 61A 1.019579 62A 1.024168 63A 1.036571 64A 1.053733 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186947 69A 1.188214 70A 1.233689 71A 1.239657 72A 1.247230 73A 1.293915 74A 1.308042 75A 1.395469 76A 1.430857 77A 1.490773 78A 1.513538 79A 1.563483 80A 1.571066 81A 1.638749 82A 1.650302 83A 1.710389 84A 1.728323 85A 1.816441 86A 1.828130 87A 1.951094 88A 1.997383 89A 2.061842 90A 2.095266 91A 2.135562 92A 2.263097 93A 2.310646 94A 2.317774 95A 2.328150 96A 2.416305 97A 2.448050 98A 2.463109 99A 2.478416 100A 2.493431 101A 2.506292 102A 2.509035 103A 2.567785 104A 2.614835 105A 2.667026 106A 2.688519 107A 2.752462 108A 2.753470 109A 2.780844 110A 2.823976 111A 2.858640 112A 2.910665 113A 2.932158 114A 3.011469 115A 3.014620 116A 3.024063 117A 3.750809 118A 3.787971 119A 3.789487 120A 4.032384 121A 4.083498 122A 4.088036 123A 4.191495 124A 4.233605 125A 4.242516 126A 4.256967 127A 4.286992 128A 4.311930 129A 4.341571 130A 4.413696 131A 4.417976 132A 4.476742 133A 4.481759 134A 4.482263 135A 4.502120 136A 4.558964 137A 4.606740 138A 4.733831 139A 4.749704 140A 4.850872 141A 4.890167 142A 5.042493 143A 5.114119 144A 5.174539 145A 5.181983 146A 5.241548 147A 5.285541 148A 5.320589 149A 5.361185 150A 5.436746 151A 5.598370 152A 5.650112 153A 5.744473 154A 5.773394 155A 6.242757 156A 6.373526 157A 6.515149 158A 6.569556 159A 6.791739 160A 6.792480 161A 6.928089 162A 6.993548 163A 7.164631 164A 7.174116 165A 7.284327 166A 7.309701 167A 7.312283 168A 7.334943 169A 7.359379 170A 7.369121 171A 7.394792 172A 7.443934 173A 7.468783 174A 7.545631 175A 7.598920 176A 7.741280 177A 7.932768 178A 7.936622 179A 8.019623 180A 8.091613 181A 8.890401 182A 8.921224 183A 15.870864 184A 16.998562 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642192430732 => Energetics <= Nuclear Repulsion Energy = 36.7571934865206273 One-Electron Energy = -282.8642434857168837 Two-Electron Energy = 93.9806280748889264 Total Energy = -152.1264219243073228 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: 1.0663 Y: 0.0423 Z: -0.0043 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0009 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0035 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0384 Z: -0.0088 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:59:13 2019 Module time: user time = 63.58 seconds = 1.06 minutes system time = 3.12 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6226.92 seconds = 103.78 minutes system time = 310.53 seconds = 5.18 minutes total time = 519 seconds = 8.65 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049988036475 -0.004812642580 15.994914619560 H 1.748035827201 -0.409653768936 0.765482584792 1.007825032070 H 1.744200568142 -0.447929719177 -0.753671217391 1.007825032070 Nuclear repulsion = 36.757193486520627 Reference energy = -152.126421924307323 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.213E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.467E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264219243073228 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161846234761 [Eh] Opposite-Spin Energy = -0.4078654717413654 [Eh] Correlation Energy = -0.5396816563648416 [Eh] Total Energy = -152.6661035806721713 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387282078254 [Eh] SCS Opposite-Spin Energy = -0.4894385660896384 [Eh] SCS Correlation Energy = -0.5333772942974638 [Eh] SCS Total Energy = -152.6597992186047748 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002589747991 0.002748878552 -0.000074890948 2 0.000801084404 -0.002180704273 0.000052218025 3 -0.002987194934 -0.000645100984 0.000024041378 4 0.001380429745 -0.002248228667 0.000695916792 5 -0.001041136337 0.001319887631 -0.002178513008 6 -0.000742930869 0.001005267741 0.001481227761 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:59:26 2019 Module time: user time = 202.08 seconds = 3.37 minutes system time = 9.47 seconds = 0.16 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 6365.42 seconds = 106.09 minutes system time = 316.88 seconds = 5.28 minutes total time = 532 seconds = 8.87 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 23 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748161474058 -0.409833871373 0.765398012799 1.007825032070 H 1.744074921285 -0.447733282920 -0.753018817889 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25997 B = 0.21713 C = 0.21712 [cm^-1] Rotational constants: A = 217648.56713 B = 6509.26415 C = 6509.00404 [MHz] Nuclear repulsion = 36.760173578762362 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2826903628E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.09054134326476 -1.52091e+02 7.36209e-02 @DF-RHF iter 1: -152.05318505434457 3.73563e-02 8.60998e-03 @DF-RHF iter 2: -152.10929216011795 -5.61071e-02 6.67990e-03 DIIS @DF-RHF iter 3: -152.12500534649732 -1.57132e-02 1.21115e-03 DIIS @DF-RHF iter 4: -152.12624263260565 -1.23729e-03 2.41356e-04 DIIS @DF-RHF iter 5: -152.12642466064764 -1.82028e-04 9.86321e-05 DIIS @DF-RHF iter 6: -152.12644011995684 -1.54593e-05 2.59858e-05 DIIS @DF-RHF iter 7: -152.12644117504337 -1.05509e-06 1.08954e-05 DIIS @DF-RHF iter 8: -152.12644132813386 -1.53090e-07 1.51905e-06 DIIS @DF-RHF iter 9: -152.12644133656769 -8.43383e-09 5.08518e-07 DIIS @DF-RHF iter 10: -152.12644133697287 -4.05180e-10 1.19967e-07 DIIS @DF-RHF iter 11: -152.12644133699629 -2.34195e-11 2.05111e-08 DIIS @DF-RHF iter 12: -152.12644133699689 -5.96856e-13 4.74659e-09 DIIS @DF-RHF iter 13: -152.12644133699695 -5.68434e-14 6.98243e-10 DIIS @DF-RHF iter 14: -152.12644133699715 -1.98952e-13 2.99381e-10 DIIS @DF-RHF iter 15: -152.12644133699752 -3.69482e-13 5.59025e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592606 2A -20.534869 3A -1.380605 4A -1.321409 5A -0.742781 6A -0.694664 7A -0.614839 8A -0.558688 9A -0.530912 10A -0.480532 Virtual: 11A 0.022829 12A 0.045524 13A 0.046911 14A 0.076138 15A 0.121603 16A 0.142417 17A 0.164019 18A 0.169597 19A 0.177411 20A 0.186741 21A 0.215318 22A 0.218582 23A 0.234955 24A 0.244013 25A 0.270788 26A 0.272704 27A 0.299835 28A 0.313282 29A 0.367481 30A 0.371851 31A 0.372690 32A 0.413335 33A 0.414036 34A 0.440702 35A 0.443342 36A 0.456483 37A 0.486759 38A 0.580711 39A 0.593297 40A 0.610719 41A 0.671412 42A 0.706958 43A 0.718416 44A 0.729720 45A 0.753949 46A 0.777429 47A 0.785287 48A 0.797014 49A 0.828607 50A 0.831186 51A 0.860616 52A 0.893650 53A 0.906712 54A 0.933264 55A 0.945866 56A 0.961969 57A 0.968182 58A 0.972694 59A 0.988435 60A 1.000806 61A 1.019628 62A 1.024252 63A 1.036610 64A 1.053741 65A 1.071884 66A 1.126819 67A 1.155315 68A 1.187019 69A 1.188243 70A 1.233652 71A 1.239676 72A 1.247243 73A 1.293919 74A 1.308042 75A 1.395432 76A 1.430891 77A 1.490779 78A 1.513550 79A 1.563483 80A 1.570930 81A 1.638781 82A 1.650249 83A 1.710417 84A 1.728327 85A 1.816329 86A 1.828538 87A 1.951114 88A 1.997388 89A 2.062087 90A 2.095414 91A 2.135727 92A 2.263159 93A 2.310689 94A 2.317774 95A 2.328205 96A 2.416475 97A 2.448085 98A 2.463059 99A 2.478402 100A 2.493381 101A 2.506254 102A 2.509030 103A 2.567805 104A 2.614730 105A 2.667017 106A 2.688266 107A 2.752797 108A 2.753437 109A 2.780843 110A 2.824098 111A 2.858597 112A 2.910761 113A 2.932148 114A 3.011431 115A 3.014634 116A 3.024042 117A 3.750818 118A 3.788630 119A 3.789485 120A 4.032741 121A 4.083525 122A 4.088062 123A 4.191379 124A 4.233614 125A 4.243060 126A 4.257097 127A 4.287049 128A 4.312013 129A 4.341574 130A 4.413545 131A 4.417998 132A 4.476754 133A 4.482043 134A 4.482258 135A 4.502149 136A 4.559176 137A 4.607060 138A 4.733980 139A 4.750199 140A 4.850943 141A 4.891008 142A 5.042523 143A 5.114680 144A 5.175466 145A 5.182089 146A 5.241693 147A 5.285653 148A 5.321501 149A 5.361388 150A 5.436936 151A 5.598402 152A 5.650761 153A 5.744587 154A 5.773509 155A 6.242861 156A 6.374443 157A 6.514956 158A 6.569555 159A 6.791877 160A 6.792471 161A 6.928416 162A 6.993747 163A 7.164748 164A 7.174499 165A 7.284734 166A 7.309861 167A 7.312353 168A 7.335133 169A 7.359374 170A 7.369336 171A 7.394899 172A 7.444196 173A 7.468899 174A 7.545675 175A 7.599506 176A 7.741297 177A 7.932979 178A 7.937679 179A 8.019630 180A 8.091621 181A 8.892170 182A 8.921231 183A 15.877122 184A 17.001177 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12644133699752 => Energetics <= Nuclear Repulsion Energy = 36.7601735787623625 One-Electron Energy = -282.8694173833692957 Two-Electron Energy = 93.9828024676094174 Total Energy = -152.1264413369975159 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0383 Z: -0.0080 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:59:31 2019 Module time: user time = 63.73 seconds = 1.06 minutes system time = 2.96 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 6429.66 seconds = 107.16 minutes system time = 319.86 seconds = 5.33 minutes total time = 537 seconds = 8.95 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748161474058 -0.409833871373 0.765398012799 1.007825032070 H 1.744074921285 -0.447733282920 -0.753018817889 1.007825032070 Nuclear repulsion = 36.760173578762362 Reference energy = -152.126441336997516 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.580E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.358E-03 CGR 4 0 1 5.451E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.346E-05 CGR 7 0 1 1.338E-05 CGR 8 0 1 1.709E-06 CGR 9 1 0 4.467E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264413369975159 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318110822371003 [Eh] Opposite-Spin Energy = -0.4078486770251803 [Eh] Correlation Energy = -0.5396597592622806 [Eh] Total Energy = -152.6661010962598084 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439370274123668 [Eh] SCS Opposite-Spin Energy = -0.4894184124302163 [Eh] SCS Correlation Energy = -0.5333554398425830 [Eh] SCS Total Energy = -152.6597967768400963 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002587686919 0.002748998741 -0.000075051583 2 0.000801028993 -0.002180698598 0.000052275637 3 -0.002983749705 -0.000645547520 0.000023606903 4 0.001546453247 -0.002502183747 0.000058353150 5 -0.000981245711 0.001237019323 -0.002141265339 6 -0.000970173742 0.001342411802 0.002082081232 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:59:44 2019 Module time: user time = 198.60 seconds = 3.31 minutes system time = 9.49 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 6564.53 seconds = 109.41 minutes system time = 326.39 seconds = 5.44 minutes total time = 550 seconds = 9.17 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 24 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748163479698 -0.409815270719 0.766143236652 1.007825032070 H 1.744072915645 -0.447751883573 -0.753764041743 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25284 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217434.74770 B = 6509.26410 C = 6508.81267 [MHz] Nuclear repulsion = 36.754229339886038 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2834101868E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.17457939558929 -1.52175e+02 5.02730e-02 @DF-RHF iter 1: -152.04546284786198 1.29117e-01 1.29028e-02 @DF-RHF iter 2: -152.10703760076115 -6.15748e-02 7.10642e-03 DIIS @DF-RHF iter 3: -152.12484470398132 -1.78071e-02 1.30953e-03 DIIS @DF-RHF iter 4: -152.12621169598862 -1.36699e-03 3.62549e-04 DIIS @DF-RHF iter 5: -152.12638951141770 -1.77815e-04 9.72943e-05 DIIS @DF-RHF iter 6: -152.12640170906707 -1.21976e-05 3.98760e-05 DIIS @DF-RHF iter 7: -152.12640273026975 -1.02120e-06 8.68727e-06 DIIS @DF-RHF iter 8: -152.12640283216672 -1.01897e-07 1.82610e-06 DIIS @DF-RHF iter 9: -152.12640283809174 -5.92502e-09 4.08654e-07 DIIS @DF-RHF iter 10: -152.12640283836919 -2.77453e-10 9.84582e-08 DIIS @DF-RHF iter 11: -152.12640283838419 -1.50067e-11 1.84538e-08 DIIS @DF-RHF iter 12: -152.12640283838471 -5.11591e-13 4.95019e-09 DIIS @DF-RHF iter 13: -152.12640283838496 -2.55795e-13 9.79385e-10 DIIS @DF-RHF iter 14: -152.12640283838471 2.55795e-13 2.22301e-10 DIIS @DF-RHF iter 15: -152.12640283838502 -3.12639e-13 4.92426e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592678 2A -20.534863 3A -1.380265 4A -1.321400 5A -0.742558 6A -0.694640 7A -0.614640 8A -0.558658 9A -0.530856 10A -0.480526 Virtual: 11A 0.022824 12A 0.045517 13A 0.046913 14A 0.076139 15A 0.121615 16A 0.142392 17A 0.164030 18A 0.169597 19A 0.177390 20A 0.186740 21A 0.215285 22A 0.218548 23A 0.234972 24A 0.244002 25A 0.270768 26A 0.272719 27A 0.299819 28A 0.313276 29A 0.367445 30A 0.371865 31A 0.372696 32A 0.413338 33A 0.413986 34A 0.440676 35A 0.443277 36A 0.456361 37A 0.486740 38A 0.580708 39A 0.593304 40A 0.610690 41A 0.671416 42A 0.706936 43A 0.718382 44A 0.729688 45A 0.753947 46A 0.777415 47A 0.785352 48A 0.796981 49A 0.828546 50A 0.831125 51A 0.860534 52A 0.893624 53A 0.906624 54A 0.933298 55A 0.945787 56A 0.961919 57A 0.968138 58A 0.972665 59A 0.988381 60A 1.000799 61A 1.019533 62A 1.024082 63A 1.036531 64A 1.053725 65A 1.071774 66A 1.126777 67A 1.155175 68A 1.186874 69A 1.188186 70A 1.233726 71A 1.239639 72A 1.247218 73A 1.293912 74A 1.308041 75A 1.395506 76A 1.430824 77A 1.490766 78A 1.513527 79A 1.563482 80A 1.571203 81A 1.638718 82A 1.650355 83A 1.710360 84A 1.728319 85A 1.816554 86A 1.827721 87A 1.951075 88A 1.997377 89A 2.061611 90A 2.095109 91A 2.135397 92A 2.263035 93A 2.310603 94A 2.317773 95A 2.328096 96A 2.416139 97A 2.448013 98A 2.463157 99A 2.478430 100A 2.493482 101A 2.506331 102A 2.509039 103A 2.567765 104A 2.614941 105A 2.667034 106A 2.688770 107A 2.752136 108A 2.753496 109A 2.780844 110A 2.823856 111A 2.858681 112A 2.910569 113A 2.932166 114A 3.011506 115A 3.014608 116A 3.024085 117A 3.750800 118A 3.787647 119A 3.789159 120A 4.032028 121A 4.083471 122A 4.088011 123A 4.191618 124A 4.233598 125A 4.241969 126A 4.256837 127A 4.286935 128A 4.311849 129A 4.341567 130A 4.413851 131A 4.417954 132A 4.476730 133A 4.481483 134A 4.482263 135A 4.502092 136A 4.558753 137A 4.606423 138A 4.733683 139A 4.749209 140A 4.850801 141A 4.889327 142A 5.042464 143A 5.113560 144A 5.173661 145A 5.181846 146A 5.241411 147A 5.285437 148A 5.319655 149A 5.360990 150A 5.436556 151A 5.598339 152A 5.649465 153A 5.744359 154A 5.773281 155A 6.242652 156A 6.372610 157A 6.515340 158A 6.569557 159A 6.791602 160A 6.792490 161A 6.927764 162A 6.993353 163A 7.164529 164A 7.173730 165A 7.283916 166A 7.309542 167A 7.312227 168A 7.334743 169A 7.359385 170A 7.368904 171A 7.394686 172A 7.443672 173A 7.468667 174A 7.545588 175A 7.598336 176A 7.741263 177A 7.932761 178A 7.935368 179A 8.019617 180A 8.091605 181A 8.888646 182A 8.921213 183A 15.864606 184A 16.995987 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12640283838502 => Energetics <= Nuclear Repulsion Energy = 36.7542293398860380 One-Electron Energy = -282.8590985283642567 Two-Electron Energy = 93.9784663500931998 Total Energy = -152.1264028383850473 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0152 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7376 Y: 0.0386 Z: -0.0080 Total: 2.7379 *** tstop() called on john-Precision-T5600 at Wed Apr 24 05:59:48 2019 Module time: user time = 65.17 seconds = 1.09 minutes system time = 2.64 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 6630.16 seconds = 110.50 minutes system time = 329.06 seconds = 5.48 minutes total time = 554 seconds = 9.23 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748163479698 -0.409815270719 0.766143236652 1.007825032070 H 1.744072915645 -0.447751883573 -0.753764041743 1.007825032070 Nuclear repulsion = 36.754229339886038 Reference energy = -152.126402838385019 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.583E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.360E-03 CGR 4 0 1 5.448E-04 CGR 5 0 1 1.586E-04 CGR 6 0 1 5.076E-05 CGR 7 0 1 1.335E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.466E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264028383850189 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318212541001515 [Eh] Opposite-Spin Energy = -0.4078821485048104 [Eh] Correlation Energy = -0.5397034026049620 [Eh] Total Energy = -152.6661062409899898 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439404180333838 [Eh] SCS Opposite-Spin Energy = -0.4894585782057725 [Eh] SCS Correlation Energy = -0.5333989962391563 [Eh] SCS Total Energy = -152.6598018346241759 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002591807680 0.002748754878 -0.000075055411 2 0.000801140487 -0.002180709825 0.000052275573 3 -0.002990645737 -0.000644685281 0.000023602447 4 0.001212159799 -0.002028044775 0.000047417658 5 -0.000811227182 0.001013926223 -0.001563657354 6 -0.000803235046 0.001090758780 0.001515417087 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:00:01 2019 Module time: user time = 205.50 seconds = 3.42 minutes system time = 9.89 seconds = 0.16 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 6770.49 seconds = 112.84 minutes system time = 336.31 seconds = 5.61 minutes total time = 567 seconds = 9.45 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 25 of 25 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.25641 B = 0.21713 C = 0.21711 [cm^-1] Rotational constants: A = 217541.63109 B = 6509.26412 C = 6508.90838 [MHz] Nuclear repulsion = 36.757200808764374 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.2830511133E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -152.08748142614510 -1.52087e+02 5.20263e-02 @DF-RHF iter 1: -152.06089403969298 2.65874e-02 1.17979e-02 @DF-RHF iter 2: -152.11080740067001 -4.99134e-02 6.38399e-03 DIIS @DF-RHF iter 3: -152.12513874928302 -1.43313e-02 1.18120e-03 DIIS @DF-RHF iter 4: -152.12624348441841 -1.10474e-03 3.34352e-04 DIIS @DF-RHF iter 5: -152.12640717652783 -1.63692e-04 9.79240e-05 DIIS @DF-RHF iter 6: -152.12642106663782 -1.38901e-05 3.97215e-05 DIIS @DF-RHF iter 7: -152.12642217567043 -1.10903e-06 9.18806e-06 DIIS @DF-RHF iter 8: -152.12642228937213 -1.13702e-07 1.79879e-06 DIIS @DF-RHF iter 9: -152.12642229475006 -5.37793e-09 3.98821e-07 DIIS @DF-RHF iter 10: -152.12642229498240 -2.32347e-10 9.76342e-08 DIIS @DF-RHF iter 11: -152.12642229499565 -1.32445e-11 1.45676e-08 DIIS @DF-RHF iter 12: -152.12642229499625 -5.96856e-13 3.65352e-09 DIIS @DF-RHF iter 13: -152.12642229499585 3.97904e-13 8.76373e-10 DIIS @DF-RHF iter 14: -152.12642229499568 1.70530e-13 1.93632e-10 DIIS @DF-RHF iter 15: -152.12642229499585 -1.70530e-13 4.81988e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.592642 2A -20.534866 3A -1.380435 4A -1.321404 5A -0.742670 6A -0.694652 7A -0.614740 8A -0.558673 9A -0.530884 10A -0.480529 Virtual: 11A 0.022826 12A 0.045521 13A 0.046912 14A 0.076138 15A 0.121609 16A 0.142405 17A 0.164024 18A 0.169597 19A 0.177400 20A 0.186741 21A 0.215301 22A 0.218565 23A 0.234964 24A 0.244008 25A 0.270778 26A 0.272711 27A 0.299827 28A 0.313279 29A 0.367463 30A 0.371858 31A 0.372693 32A 0.413336 33A 0.414011 34A 0.440689 35A 0.443309 36A 0.456422 37A 0.486750 38A 0.580710 39A 0.593301 40A 0.610705 41A 0.671414 42A 0.706947 43A 0.718399 44A 0.729704 45A 0.753948 46A 0.777422 47A 0.785320 48A 0.796997 49A 0.828577 50A 0.831156 51A 0.860575 52A 0.893637 53A 0.906668 54A 0.933281 55A 0.945826 56A 0.961944 57A 0.968160 58A 0.972679 59A 0.988408 60A 1.000803 61A 1.019581 62A 1.024167 63A 1.036570 64A 1.053733 65A 1.071829 66A 1.126798 67A 1.155245 68A 1.186947 69A 1.188214 70A 1.233689 71A 1.239657 72A 1.247231 73A 1.293915 74A 1.308042 75A 1.395469 76A 1.430858 77A 1.490773 78A 1.513538 79A 1.563483 80A 1.571066 81A 1.638749 82A 1.650302 83A 1.710389 84A 1.728323 85A 1.816442 86A 1.828129 87A 1.951094 88A 1.997383 89A 2.061849 90A 2.095262 91A 2.135561 92A 2.263097 93A 2.310646 94A 2.317774 95A 2.328151 96A 2.416307 97A 2.448049 98A 2.463108 99A 2.478416 100A 2.493431 101A 2.506292 102A 2.509034 103A 2.567785 104A 2.614835 105A 2.667026 106A 2.688518 107A 2.752466 108A 2.753467 109A 2.780844 110A 2.823977 111A 2.858639 112A 2.910665 113A 2.932157 114A 3.011468 115A 3.014620 116A 3.024063 117A 3.750809 118A 3.788139 119A 3.789323 120A 4.032384 121A 4.083498 122A 4.088036 123A 4.191500 124A 4.233606 125A 4.242514 126A 4.256967 127A 4.286992 128A 4.311930 129A 4.341571 130A 4.413698 131A 4.417976 132A 4.476743 133A 4.481763 134A 4.482260 135A 4.502121 136A 4.558964 137A 4.606742 138A 4.733831 139A 4.749705 140A 4.850872 141A 4.890168 142A 5.042493 143A 5.114122 144A 5.174562 145A 5.181968 146A 5.241552 147A 5.285544 148A 5.320582 149A 5.361185 150A 5.436746 151A 5.598370 152A 5.650113 153A 5.744473 154A 5.773395 155A 6.242757 156A 6.373526 157A 6.515147 158A 6.569556 159A 6.791739 160A 6.792480 161A 6.928089 162A 6.993549 163A 7.164639 164A 7.174114 165A 7.284327 166A 7.309705 167A 7.312285 168A 7.334939 169A 7.359379 170A 7.369119 171A 7.394792 172A 7.443933 173A 7.468783 174A 7.545631 175A 7.598920 176A 7.741280 177A 7.932870 178A 7.936522 179A 8.019623 180A 8.091613 181A 8.890408 182A 8.921222 183A 15.870875 184A 16.998566 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12642229499585 => Energetics <= Nuclear Repulsion Energy = 36.7572008087643738 One-Electron Energy = -282.8642571346776435 Two-Electron Energy = 93.9806340309174431 Total Energy = -152.1264222949958480 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: 1.0663 Y: 0.0423 Z: -0.0038 Electronic Dipole Moment: [e a0] X: 0.0108 Y: -0.0272 Z: 0.0007 Dipole Moment: [e a0] X: 1.0771 Y: 0.0151 Z: -0.0031 Total: 1.0772 Dipole Moment: [D] X: 2.7377 Y: 0.0385 Z: -0.0080 Total: 2.7380 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:00:06 2019 Module time: user time = 65.60 seconds = 1.09 minutes system time = 2.52 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 6836.56 seconds = 113.94 minutes system time = 338.86 seconds = 5.65 minutes total time = 572 seconds = 9.53 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.479000685229 -0.052832798703 0.005102867643 15.994914619560 H -1.833479142853 0.836943457434 -0.016170674567 1.007825032070 H -0.520976890558 0.065788471638 -0.000246775193 1.007825032070 O 1.407310178776 0.049987007296 -0.004848420875 15.994914619560 H 1.748162476878 -0.409824571046 0.765770624726 1.007825032070 H 1.744073918465 -0.447742583247 -0.753391429816 1.007825032070 Nuclear repulsion = 36.757200808764374 Reference energy = -152.126422294995848 ==> Basis Set <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.581E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.449E-04 CGR 5 0 1 1.589E-04 CGR 6 0 1 5.213E-05 CGR 7 0 1 1.337E-05 CGR 8 0 1 1.710E-06 CGR 9 1 0 4.467E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1264222949958480 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1318161668425331 [Eh] Opposite-Spin Energy = -0.4078654083767373 [Eh] Correlation Energy = -0.5396815752192704 [Eh] Total Energy = -152.6661038702151245 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439387222808444 [Eh] SCS Opposite-Spin Energy = -0.4894384900520848 [Eh] SCS Correlation Energy = -0.5333772123329291 [Eh] SCS Total Energy = -152.6597995073287848 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002589748673 0.002748877806 -0.000075053408 2 0.000801085621 -0.002180705427 0.000052275536 3 -0.002987200080 -0.000645116413 0.000023604660 4 0.001379069781 -0.002264778991 0.000052877916 5 -0.000896117435 0.001125311150 -0.001852221589 6 -0.000886586558 0.001216411875 0.001798516885 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:00:19 2019 Module time: user time = 203.43 seconds = 3.39 minutes system time = 9.11 seconds = 0.15 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 6974.39 seconds = 116.24 minutes system time = 345.45 seconds = 5.76 minutes total time = 585 seconds = 9.75 minutes ------------------------------------------------------------- Computing second-derivative from gradients using projected, symmetry-adapted, cartesian coordinates (fd_freq_1). 25 gradients passed in, including the reference geometry. Generating complete list of displacements from unique ones. ------------------------------------------------------------- ==> Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) projection of translations (True) and rotations (True) removed 6 degrees of freedom (6) total projector: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj all modes:['140.1460i' '115.6044i' '102.8720i' '0.0000i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '181.8905' '308.0606' '603.4111' '1622.5282' '1643.4389' '3758.0324' '3844.5774' '3948.1156' '3966.6624'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) post-proj low-frequency mode: 140.1460i [cm^-1] (V) post-proj low-frequency mode: 115.6044i [cm^-1] (V) post-proj low-frequency mode: 102.8720i [cm^-1] (V) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0001 [cm^-1] (TR) post-proj low-frequency mode: 0.0001 [cm^-1] (TR) post-proj all modes:['140.1460i' '115.6044i' '102.8720i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0001' '0.0001' '181.8905' '308.0606' '603.4111' '1622.5282' '1643.4389' '3758.0324' '3844.5774' '3948.1156' '3966.6624'] Vibration 1 2 3 Freq [cm^-1] 140.1460i 115.6044i 102.8720i Irrep A A A Reduced mass [u] 1.0711 1.0330 1.0887 Force const [mDyne/A] -0.0124 -0.0081 -0.0068 Turning point v=0 [a0] 0.0000 0.0000 0.0000 RMS dev v=0 [a0 u^1/2] 0.0000 0.0000 0.0000 Char temp [K] 0.0000 0.0000 0.0000 ---------------------------------------------------------------------------------- 1 O -0.00 -0.00 -0.06 -0.00 -0.00 -0.01 -0.05 0.01 -0.00 2 H 0.00 0.01 0.57 0.00 0.01 0.59 0.33 0.16 -0.00 3 H 0.00 0.01 0.25 -0.00 -0.01 -0.30 0.00 -0.37 0.01 4 O 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.04 -0.04 0.00 5 H 0.43 0.35 0.02 -0.44 0.16 0.25 0.49 0.34 -0.01 6 H -0.43 -0.34 0.04 0.44 -0.15 0.26 0.49 0.34 -0.01 Vibration 10 11 12 Freq [cm^-1] 181.8905 308.0606 603.4111 Irrep A A A Reduced mass [u] 7.0718 1.0855 1.0405 Force const [mDyne/A] 0.1378 0.0607 0.2232 Turning point v=0 [a0] 0.3059 0.6000 0.4379 RMS dev v=0 [a0 u^1/2] 0.5753 0.4421 0.3159 Char temp [K] 261.6995 443.2299 868.1729 ---------------------------------------------------------------------------------- 1 O -0.44 -0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.03 2 H -0.47 -0.02 0.00 0.59 0.24 -0.01 -0.00 -0.00 -0.03 3 H -0.45 0.05 -0.00 0.04 -0.58 0.01 0.00 0.02 0.92 4 O 0.46 0.02 -0.00 0.03 0.06 -0.00 -0.00 -0.00 -0.04 5 H 0.26 -0.14 -0.00 -0.30 -0.18 0.00 -0.26 -0.02 0.07 6 H 0.26 -0.14 0.01 -0.30 -0.18 0.01 0.26 0.02 0.07 Vibration 13 14 15 Freq [cm^-1] 1622.5282 1643.4389 3758.0324 Irrep A A A Reduced mass [u] 1.0840 1.0769 1.0527 Force const [mDyne/A] 1.6814 1.7137 8.7597 Turning point v=0 [a0] 0.2616 0.2608 0.1745 RMS dev v=0 [a0 u^1/2] 0.1926 0.1914 0.1266 Char temp [K] 2334.4533 2364.5391 5406.9637 ---------------------------------------------------------------------------------- 1 O -0.01 -0.02 0.00 -0.03 -0.06 0.00 -0.05 -0.02 0.00 2 H 0.16 0.06 -0.00 0.59 0.24 -0.01 -0.16 0.29 -0.01 3 H -0.02 0.18 -0.00 -0.09 0.72 -0.02 0.93 0.08 -0.00 4 O 0.04 -0.06 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 5 H -0.32 0.45 0.40 0.09 -0.11 -0.11 0.03 -0.03 0.06 6 H -0.32 0.43 -0.42 0.09 -0.10 0.11 0.03 -0.04 -0.06 Vibration 16 17 18 Freq [cm^-1] 3844.5774 3948.1156 3966.6624 Irrep A A A Reduced mass [u] 1.0448 1.0747 1.0818 Force const [mDyne/A] 9.0990 9.8701 10.0286 Turning point v=0 [a0] 0.1731 0.1685 0.1675 RMS dev v=0 [a0 u^1/2] 0.1251 0.1235 0.1232 Char temp [K] 5531.4824 5680.4507 5707.1353 ---------------------------------------------------------------------------------- 1 O 0.00 0.00 -0.00 0.04 -0.05 0.00 -0.00 0.00 -0.00 2 H 0.03 -0.06 0.00 -0.37 0.87 -0.02 0.00 -0.00 0.00 3 H -0.09 -0.00 0.00 -0.32 -0.06 0.00 -0.00 -0.00 -0.00 4 O -0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 5 H 0.23 -0.31 0.59 0.01 -0.01 0.02 0.25 -0.34 0.57 6 H 0.23 -0.33 -0.57 0.01 -0.01 -0.02 -0.25 0.37 0.55 ==> Thermochemistry Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 36.674 [cal/(mol K)] 153.446 [J/(mol K)] 0.05844446 [mEh/K] (mol. weight = 36.0211 [u], P = 101325.00 [Pa]) Rotational S 21.083 [cal/(mol K)] 88.212 [J/(mol K)] 0.03359812 [mEh/K] (symmetry no. = 1) Vibrational S 4.139 [cal/(mol K)] 17.317 [J/(mol K)] 0.00659568 [mEh/K] Total S 61.896 [cal/(mol K)] 258.975 [J/(mol K)] 0.09863825 [mEh/K] Correction S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant volume heat capacity, Cv Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cv 4.641 [cal/(mol K)] 19.417 [J/(mol K)] 0.00739562 [mEh/K] Total Cv 10.602 [cal/(mol K)] 44.361 [J/(mol K)] 0.01689606 [mEh/K] Correction Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant pressure heat capacity, Cp Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.00791704 [mEh/K] Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cp 4.641 [cal/(mol K)] 19.417 [J/(mol K)] 0.00739562 [mEh/K] Total Cp 12.590 [cal/(mol K)] 52.675 [J/(mol K)] 0.02006287 [mEh/K] Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] ==> Thermochemistry Energy Analysis <== Raw electronic energy, E0 Total E0, Electronic energy at well bottom at 0 [K] -152.66610387 [Eh] Zero-point energy, ZPE_vib = Sum_i nu_i / 2 Electronic ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Rotational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Vibrational ZPE 28.415 [kcal/mol] 118.889 [kJ/mol] 0.04528248 [Eh] 9938.355 [cm^-1] Correction ZPE 28.415 [kcal/mol] 118.889 [kJ/mol] 0.04528248 [Eh] 9938.355 [cm^-1] Total ZPE, Electronic energy at 0 [K] -152.62082139 [Eh] Thermal Energy, E (includes ZPE) Electronic E 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational E 29.145 [kcal/mol] 121.944 [kJ/mol] 0.04644605 [Eh] Correction E 30.923 [kcal/mol] 129.381 [kJ/mol] 0.04927860 [Eh] Total E, Electronic energy at 298.15 [K] -152.61682527 [Eh] Enthalpy, H_trans = E_trans + k_B * T Electronic H 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational H 29.145 [kcal/mol] 121.944 [kJ/mol] 0.04644605 [Eh] Correction H 31.515 [kcal/mol] 131.860 [kJ/mol] 0.05022279 [Eh] Total H, Enthalpy at 298.15 [K] -152.61588108 [Eh] Gibbs free energy, G = H - T * S Electronic G 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational G -9.453 [kcal/mol] -39.553 [kJ/mol] -0.01506475 [Eh] Rotational G -5.397 [kcal/mol] -22.582 [kJ/mol] -0.00860100 [Eh] Vibrational G 27.911 [kcal/mol] 116.781 [kJ/mol] 0.04447954 [Eh] Correction G 13.061 [kcal/mol] 54.647 [kJ/mol] 0.02081379 [Eh] Total G, Free enthalpy at 298.15 [K] -152.64529008 [Eh] Psi4 stopped on: Wednesday, 24 April 2019 06:00AM Psi4 wall time for execution: 0:09:44.82 *** Psi4 exiting successfully. 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