----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1a2.dev143 Git: Rev {master} c32d185 dirty J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012) (doi: 10.1002/wcms.93) Additional Contributions by A. E. DePrince, U. Bozkaya, A. Yu. Sokolov, D. G. A. Smith, R. Di Remigio, R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, and B. P. Pritchard ----------------------------------------------------------------------- Psi4 started on: Monday, 26 December 2016 05:29PM Process ID: 3482 PSIDATADIR: /home/leonid/psi4conda/envs/p4py27/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 2 Gb molecule dimer { 0 1 Ne 0.00000 0.00000 0.000000 -- 0 1 Gh(Be) 0.00000 0.00000 1.00 Ne 0.00000 0.00000 2.00 } basis { assign Ne aug-cc-pVtZ assign Be mb1 } energy('sapt0',sapt_basis='monomer')-------------------------------------------------------------------------- Memory set to 2.000 GiB by Python script. SAPT does not make use of molecular symmetry, further calculations in C1 point group. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Geometry <== Molecular point group: c1 Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- NE 0.000000000000 0.000000000000 -1.000000000000 19.992440175420 BE(Gh) 0.000000000000 0.000000000000 0.000000000000 9.012182201000 NE 0.000000000000 0.000000000000 1.000000000000 19.992440175420 Running in c1 symmetry. Rotational constants: A = ************ B = 0.42160 C = 0.42160 [cm^-1] Rotational constants: A = ************ B = 12639.25265 C = 12639.25265 [MHz] Nuclear repulsion = 26.458860429499993 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: file /home/leonid/psi4conda/envs/p4py27/share/psi4/basis/aug-cc-pvtz.gbs + file /home/leonid/psi4conda/envs/p4py27/share/psi4/basis/mb1.gbs Number of shells: 38 Number of basis function: 130 Number of Cartesian functions: 159 Spherical Harmonics?: true Max angular momentum: 4 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 1430 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /home/leonid/psi4conda/envs/p4py27/share/psi4/basis/def2-qzvpp-jkfit.gbs Number of shells: 67 Number of basis function: 205 Number of Cartesian functions: 246 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.2308758598E-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: -257.09264577787388 -2.57093e+02 1.79822e-03 @DF-RHF iter 1: -257.05352745513079 3.91183e-02 1.61919e-04 @DF-RHF iter 2: -257.05367139927603 -1.43944e-04 5.12147e-05 DIIS @DF-RHF iter 3: -257.05368328278342 -1.18835e-05 1.75052e-05 DIIS @DF-RHF iter 4: -257.05368491664689 -1.63386e-06 2.10858e-06 DIIS @DF-RHF iter 5: -257.05368496600175 -4.93549e-08 2.58040e-07 DIIS @DF-RHF iter 6: -257.05368496657633 -5.74573e-10 4.16611e-08 DIIS @DF-RHF iter 7: -257.05368496659383 -1.75078e-11 7.06604e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -32.770515 2A -32.770499 3A -1.943273 4A -1.918911 5A -0.895354 6A -0.857406 7A -0.857406 8A -0.837610 9A -0.837610 10A -0.803069 Virtual: 11A 0.110776 12A 0.143160 13A 0.211126 14A 0.211126 15A 0.260078 16A 0.262801 17A 0.262801 18A 0.382990 19A 0.382990 20A 0.412334 21A 0.483649 22A 0.540876 23A 0.596088 24A 0.596088 25A 0.728151 26A 0.809601 27A 0.809601 28A 0.876878 29A 0.876878 30A 1.171769 31A 1.171769 32A 1.177629 33A 1.248009 34A 1.277521 35A 1.277521 36A 1.327493 37A 1.327493 38A 1.334732 39A 1.365605 40A 1.365605 41A 1.457960 42A 1.457960 43A 1.502711 44A 1.504454 45A 1.603120 46A 1.603120 47A 1.641770 48A 1.641770 49A 1.765320 50A 1.765320 51A 1.779714 52A 1.779714 53A 1.797426 54A 1.830383 55A 1.830383 56A 1.914718 57A 1.914718 58A 2.182657 59A 2.182657 60A 2.225038 61A 2.456746 62A 2.456746 63A 2.666802 64A 2.848481 65A 2.848481 66A 2.938449 67A 3.172968 68A 3.172968 69A 3.533183 70A 3.639829 71A 3.639829 72A 3.671158 73A 3.671158 74A 3.756840 75A 3.860618 76A 3.860618 77A 4.111767 78A 4.401306 79A 4.401306 80A 4.405288 81A 4.405288 82A 4.450000 83A 4.581091 84A 4.581091 85A 4.670710 86A 4.670710 87A 4.692765 88A 4.873683 89A 4.873683 90A 5.146114 91A 5.330596 92A 5.330596 93A 5.788422 94A 5.788422 95A 5.903471 96A 6.006155 97A 6.006155 98A 6.499715 99A 6.573441 100A 6.573441 101A 7.369261 102A 7.369261 103A 8.769496 104A 9.287835 105A 11.864416 106A 11.864416 107A 11.998812 108A 11.998812 109A 12.140731 110A 12.140731 111A 12.144886 112A 12.144886 113A 12.309502 114A 12.327538 115A 12.327538 116A 12.445287 117A 12.445287 118A 12.511813 119A 12.511813 120A 12.628516 121A 12.628516 122A 12.809460 123A 12.980465 124A 12.980465 125A 13.138921 126A 13.253176 127A 13.383537 128A 13.383537 129A 20.939666 130A 21.084231 Final Occupation by Irrep: A DOCC [ 10 ] Energy converged. @DF-RHF Final Energy: -257.05368496659383 => Energetics <= Nuclear Repulsion Energy = 26.4588604294999925 One-Electron Energy = -418.0417847577211887 Two-Electron Energy = 134.5292393616273898 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -257.0536849665938348 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: (a.u.) X: -0.0000 Y: -0.0000 Z: 0.0000 Dipole Moment: (a.u.) X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: (Debye) X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Geometry <== Molecular point group: c1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- NE 0.000000000000 0.000000000000 -1.000000000000 19.992440175420 Running in c1 symmetry. Rotational constants: A = ************ B = 0.84320 C = 0.84320 [cm^-1] Rotational constants: A = ************ B = 25278.50530 C = 25278.50530 [MHz] Nuclear repulsion = 0.000000000000000 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 CORE. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: file /home/leonid/psi4conda/envs/p4py27/share/psi4/basis/aug-cc-pvtz.gbs Number of shells: 14 Number of basis function: 46 Number of Cartesian functions: 55 Spherical Harmonics?: true Max angular momentum: 3 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 46 46 0 0 0 0 ------------------------------------------------------- Total 46 46 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 1430 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /home/leonid/psi4conda/envs/p4py27/share/psi4/basis/def2-qzvpp-jkfit.gbs Number of shells: 25 Number of basis function: 77 Number of Cartesian functions: 93 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.8714054887E-02. Using Symmetric Orthogonalization. SCF Guess: Core (One-Electron) Hamiltonian. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 1: -113.90771057114047 -1.13908e+02 2.10889e-01 @DF-RHF iter 2: -113.29643747360538 6.11273e-01 8.99273e-02 DIIS @DF-RHF iter 3: -126.27586411166786 -1.29794e+01 7.65171e-02 DIIS @DF-RHF iter 4: -128.29923837736982 -2.02337e+00 2.08739e-02 DIIS @DF-RHF iter 5: -128.53203560520203 -2.32797e-01 1.13473e-03 DIIS @DF-RHF iter 6: -128.53326039297625 -1.22479e-03 1.64540e-04 DIIS @DF-RHF iter 7: -128.53327157818330 -1.11852e-05 1.32870e-05 DIIS @DF-RHF iter 8: -128.53327167495863 -9.67753e-08 9.93405e-07 DIIS @DF-RHF iter 9: -128.53327167560198 -6.43354e-10 3.23608e-07 DIIS @DF-RHF iter 10: -128.53327167565635 -5.43707e-11 8.85592e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -32.779015 2A -1.933417 3A -0.851215 4A -0.851215 5A -0.851215 Virtual: 6A 0.240853 7A 0.240853 8A 0.240853 9A 0.242500 10A 1.134231 11A 1.134231 12A 1.134231 13A 1.134231 14A 1.134231 15A 1.354720 16A 1.354720 17A 1.354720 18A 1.986563 19A 3.611761 20A 3.611761 21A 3.611761 22A 3.611761 23A 3.611761 24A 4.201286 25A 4.201286 26A 4.201286 27A 4.201286 28A 4.201286 29A 4.201286 30A 4.201286 31A 6.344044 32A 6.344044 33A 6.344044 34A 11.833473 35A 11.833473 36A 11.833473 37A 11.833473 38A 11.833473 39A 12.012036 40A 12.012036 41A 12.012036 42A 12.012036 43A 12.012036 44A 12.012036 45A 12.012036 46A 12.910413 Final Occupation by Irrep: A DOCC [ 5 ] Energy converged. @DF-RHF Final Energy: -128.53327167565635 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -182.5343856868303476 Two-Electron Energy = 54.0011140111740033 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -128.5332716756563514 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: -18.8973 Electronic Dipole Moment: (a.u.) X: -0.0000 Y: 0.0000 Z: 18.8973 Dipole Moment: (a.u.) X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: (Debye) X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Geometry <== Molecular point group: c1 Full point group: C_inf_v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- BE(Gh) 0.000000000000 0.000000000000 0.000000000000 9.012182201000 NE 0.000000000000 0.000000000000 1.000000000000 19.992440175420 Running in c1 symmetry. Rotational constants: A = ************ B = 0.84320 C = 0.84320 [cm^-1] Rotational constants: A = ************ B = 25278.50530 C = 25278.50530 [MHz] Nuclear repulsion = 0.000000000000000 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: file /home/leonid/psi4conda/envs/p4py27/share/psi4/basis/aug-cc-pvtz.gbs + file /home/leonid/psi4conda/envs/p4py27/share/psi4/basis/mb1.gbs Number of shells: 24 Number of basis function: 84 Number of Cartesian functions: 104 Spherical Harmonics?: true Max angular momentum: 4 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 84 84 0 0 0 0 ------------------------------------------------------- Total 84 84 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 1430 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /home/leonid/psi4conda/envs/p4py27/share/psi4/basis/def2-qzvpp-jkfit.gbs Number of shells: 42 Number of basis function: 128 Number of Cartesian functions: 153 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.3238303679E-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: -128.53326704573632 -1.28533e+02 6.58181e-04 @DF-RHF iter 1: -128.53386455518978 -5.97509e-04 6.09460e-05 @DF-RHF iter 2: -128.53387344810776 -8.89292e-06 1.08358e-05 DIIS @DF-RHF iter 3: -128.53387370097485 -2.52867e-07 5.24503e-06 DIIS @DF-RHF iter 4: -128.53387373616457 -3.51897e-08 1.72319e-07 DIIS @DF-RHF iter 5: -128.53387373630869 -1.44126e-10 2.23306e-08 DIIS @DF-RHF iter 6: -128.53387373631125 -2.55795e-12 3.59833e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -32.777753 2A -1.932625 3A -0.850593 4A -0.850515 5A -0.850515 Virtual: 6A 0.132614 7A 0.173492 8A 0.228322 9A 0.228322 10A 0.290953 11A 0.290953 12A 0.303261 13A 0.501279 14A 0.637535 15A 0.637535 16A 0.706375 17A 0.706375 18A 0.735903 19A 0.783123 20A 0.967238 21A 0.967238 22A 1.214674 23A 1.234333 24A 1.234333 25A 1.271906 26A 1.271906 27A 1.339042 28A 1.339042 29A 1.396022 30A 1.520524 31A 1.545207 32A 1.545207 33A 1.577831 34A 1.577831 35A 1.628080 36A 1.628080 37A 1.646733 38A 1.646733 39A 1.655819 40A 1.655819 41A 1.737619 42A 1.883878 43A 1.883878 44A 1.962629 45A 2.161400 46A 2.161400 47A 2.603180 48A 2.603180 49A 2.674627 50A 3.056721 51A 3.056721 52A 3.338363 53A 3.572883 54A 3.572883 55A 3.771686 56A 3.771686 57A 3.842308 58A 3.970963 59A 4.213764 60A 4.213764 61A 4.527116 62A 4.527116 63A 4.704696 64A 5.039750 65A 5.039750 66A 5.701149 67A 5.701149 68A 5.768662 69A 6.782687 70A 6.782687 71A 8.470991 72A 11.924352 73A 11.924352 74A 12.180964 75A 12.180964 76A 12.222588 77A 12.222588 78A 12.382334 79A 12.539178 80A 12.539178 81A 12.786364 82A 12.844058 83A 12.844058 84A 19.352304 Final Occupation by Irrep: A DOCC [ 5 ] Energy converged. @DF-RHF Final Energy: -128.53387373631125 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -182.5437451495996015 Two-Electron Energy = 54.0098714132883444 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -128.5338737363112500 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: 0.0000 Y: 0.0000 Z: 18.8973 Electronic Dipole Moment: (a.u.) X: -0.0000 Y: -0.0000 Z: -18.9008 Dipole Moment: (a.u.) X: -0.0000 Y: -0.0000 Z: -0.0036 Total: 0.0036 Dipole Moment: (Debye) X: -0.0000 Y: -0.0000 Z: -0.0091 Total: 0.0091 Traceback (most recent call last): File "/home/leonid/psi4conda/envs/p4py27/bin/psi4", line 210, in exec(content) File "", line 38, in File "/home/leonid/psi4conda/envs/p4py27/bin/../lib//python2.7/site-packages/psi4/driver/driver.py", line 447, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/leonid/psi4conda/envs/p4py27/bin/../lib//python2.7/site-packages/psi4/driver/procedures/proc.py", line 3216, in run_sapt "RIFIT", core.get_global_option("BASIS")) File "/home/leonid/psi4conda/envs/p4py27/bin/../lib//python2.7/site-packages/psi4/driver/p4util/python_helpers.py", line 62, in pybuild_basis key, target, fitrole, other, return_atomlist=return_atomlist) File "/home/leonid/psi4conda/envs/p4py27/bin/../lib//python2.7/site-packages/psi4/driver/qcdb/libmintsbasisset.py", line 631, in pyconstruct return_atomlist=return_atomlist) File "/home/leonid/psi4conda/envs/p4py27/bin/../lib//python2.7/site-packages/psi4/driver/qcdb/libmintsbasisset.py", line 776, in construct shells, msg = parser.parse(entry, lines) File "/home/leonid/psi4conda/envs/p4py27/bin/../lib//python2.7/site-packages/psi4/driver/qcdb/libmintsbasissetparser.py", line 216, in parse raise ValidationError("""Gaussian94BasisSetParser::parse: Unable to match an exponent with one contraction: line %d: %s""" % (lineno, line)) ValidationError: Gaussian94BasisSetParser::parse: Unable to match an exponent with one contraction: line 545: 110 1.0 *** Psi4 encountered an error. 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