!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 13:27:33 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file h2o-loprop.inp... * Info * @jobs * Info * task: loprop * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: ANO-S-VDZP * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O 0.000000000000 0.000000000000 -0.165350700000 H 0.749368200000 0.000000000000 0.442432900000 H -0.749368200000 0.000000000000 0.442432900000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 3 Number of alpha electrons : 5 Number of beta electrons : 5 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/ANO-S-VDZP Molecular Basis (Atomic Basis) ================================ Basis: ANO-S-VDZP Atom Contracted GTOs Primitive GTOs O (3S,2P,1D) (30S,12P,3D) H (2S,1P) (14S,3P) Contracted Basis Functions : 24 Primitive Basis Functions : 127 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 9.1282837280 a.u. * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 40768 points generated in 0.02 sec. * Info * Restarting from checkpoint file: h2o-loprop_scf.h5 * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -76.450842843987 0.0000000000 0.23214666 0.02891805 0.00000000 2 -76.453487679017 -0.0026448350 0.02126146 0.00305311 0.06620275 3 -76.453434685831 0.0000529932 0.03169684 0.00474581 0.01075149 4 -76.453532281172 -0.0000975953 0.00185138 0.00026474 0.00682127 5 -76.453532621018 -0.0000003398 0.00027564 0.00003869 0.00052037 6 -76.453532628032 -0.0000000070 0.00000705 0.00000134 0.00007120 7 -76.453532628038 -0.0000000000 0.00000073 0.00000012 0.00000352 * Info * Checkpoint written to file: h2o-loprop_scf.h5 * Info * SCF results written to file: h2o-loprop.h5 *** SCF converged in 7 iterations. Time: 0.14 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -76.4535326280 a.u. Electronic Energy : -85.5818163560 a.u. Nuclear Repulsion Energy : 9.1282837280 a.u. ------------------------------------ Gradient Norm : 0.0000007285 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 1: -------------------------- Occupation: 2.000 Energy: -19.14673 a.u. ( 1 O 1s : -1.00) Molecular Orbital No. 2: -------------------------- Occupation: 2.000 Energy: -1.02291 a.u. ( 1 O 2s : 0.71) ( 2 H 1s : 0.21) ( 3 H 1s : 0.21) Molecular Orbital No. 3: -------------------------- Occupation: 2.000 Energy: -0.53734 a.u. ( 1 O 1p+1: -0.66) ( 2 H 1s : -0.37) ( 3 H 1s : 0.37) Molecular Orbital No. 4: -------------------------- Occupation: 2.000 Energy: -0.40491 a.u. ( 1 O 2s : 0.48) ( 1 O 1p0 : -0.79) ( 2 H 1s : -0.22) ( 3 H 1s : -0.22) Molecular Orbital No. 5: -------------------------- Occupation: 2.000 Energy: -0.32484 a.u. ( 1 O 1p-1: -0.96) Molecular Orbital No. 6: -------------------------- Occupation: 0.000 Energy: 0.00096 a.u. ( 1 O 2s : -0.82) ( 1 O 3s : -0.23) ( 1 O 1p0 : -0.38) ( 2 H 1s : 0.68) ( 2 H 2s : 0.40) ( 3 H 1s : 0.68) ( 3 H 2s : 0.40) Molecular Orbital No. 7: -------------------------- Occupation: 0.000 Energy: 0.11443 a.u. ( 1 O 1p+1: -1.06) ( 1 O 2p+1: -0.49) ( 2 H 1s : 1.79) ( 2 H 2s : 1.08) ( 3 H 1s : -1.79) ( 3 H 2s : -1.08) Molecular Orbital No. 8: -------------------------- Occupation: 0.000 Energy: 0.31225 a.u. ( 1 O 2s : -0.69) ( 1 O 3s : -0.34) ( 1 O 2p0 : -1.04) ( 2 H 1s : 0.37) ( 2 H 2s : 0.23) ( 2 H 1p+1: -0.21) ( 3 H 1s : 0.37) ( 3 H 2s : 0.23) ( 3 H 1p+1: 0.21) Molecular Orbital No. 9: -------------------------- Occupation: 0.000 Energy: 0.37278 a.u. ( 1 O 2p-1: 1.02) Molecular Orbital No. 10: -------------------------- Occupation: 0.000 Energy: 0.38881 a.u. ( 1 O 1p+1: -1.12) ( 1 O 2p+1: -1.50) ( 2 H 1s : 1.56) ( 2 H 2s : 0.39) ( 3 H 1s : -1.56) ( 3 H 2s : -0.39) Ground State Dipole Moment ---------------------------- X : 0.000000 a.u. 0.000000 Debye Y : 0.000000 a.u. 0.000000 Debye Z : 0.780785 a.u. 1.984557 Debye Total : 0.780785 a.u. 1.984557 Debye Linear Response Solver Setup ============================== Number of Frequencies : 1 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 40768 points generated in 0.01 sec. * Info * Processing 3 Fock builds... * Info * 0 gerade trial vectors in reduced space * Info * 3 ungerade trial vectors in reduced space * Info * 11.76 kB of memory used for subspace procedure on the master node * Info * 119.92 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 9.05e-01 and 3.77e-01 <>_0.0000 : -7.49918964 Residual Norm: 0.48739852 <>_0.0000 : -5.70422536 Residual Norm: 0.37658310 <>_0.0000 : -6.50268953 Residual Norm: 0.90494405 * Info * Processing 3 Fock builds... * Info * 0 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 16.32 kB of memory used for subspace procedure on the master node * Info * 119.88 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.97e-01 and 5.07e-02 <>_0.0000 : -7.76110574 Residual Norm: 0.06051824 <>_0.0000 : -5.92435429 Residual Norm: 0.05073616 <>_0.0000 : -7.22641332 Residual Norm: 0.19675509 * Info * Processing 3 Fock builds... * Info * 0 gerade trial vectors in reduced space * Info * 9 ungerade trial vectors in reduced space * Info * 20.88 kB of memory used for subspace procedure on the master node * Info * 119.84 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.17e-02 and 2.44e-03 <>_0.0000 : -7.76446439 Residual Norm: 0.00371609 <>_0.0000 : -5.92793562 Residual Norm: 0.00243938 <>_0.0000 : -7.28478983 Residual Norm: 0.03165042 * Info * Processing 3 Fock builds... * Info * 0 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 25.44 kB of memory used for subspace procedure on the master node * Info * 119.81 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 1.98e-03 and 1.78e-04 <>_0.0000 : -7.76447880 Residual Norm: 0.00017913 <>_0.0000 : -5.92794555 Residual Norm: 0.00017793 <>_0.0000 : -7.28595396 Residual Norm: 0.00197554 * Info * Processing 3 Fock builds... * Info * 0 gerade trial vectors in reduced space * Info * 15 ungerade trial vectors in reduced space * Info * 30.19 kB of memory used for subspace procedure on the master node * Info * 119.78 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.09e-04 and 4.44e-06 <>_0.0000 : -7.76447884 Residual Norm: 0.00000857 <>_0.0000 : -5.92794558 Residual Norm: 0.00000444 <>_0.0000 : -7.28595910 Residual Norm: 0.00010871 * Info * Processing 1 Fock build... * Info * 0 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 31.52 kB of memory used for subspace procedure on the master node * Info * 119.78 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.57e-06 and 4.44e-06 <>_0.0000 : -7.28595912 Residual Norm: 0.00000715 * Info * Checkpoint written to file: h2o-loprop_rsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Linear response converged in 6 iterations. Time: 0.26 sec * Info * Response solution vectors written to file: h2o-loprop.h5 Polarizability (w=0.0000) ------------------------- X Y Z X 7.76447884 -0.00000000 -0.00000000 Y -0.00000000 5.92794558 -0.00000000 Z 0.00000000 -0.00000000 7.28595912 Local Properties (LoProp) =========================== Reference: L. Gagliardi, R. Lindh, G. Karlström, J. Chem. Phys. 2004, 121, 4494-4500. Molecular Polarizabilities -------------------------- alpha_xx : 7.7645 alpha_yy : 5.9279 alpha_zz : 7.2860 Atomic Partial Charges (a.u.) ----------------------------- O : -0.6791 H : 0.3396 H : 0.3396 Atomic Polarizabilities (a.u.) ------------------------------ xx xy xz yy yz zz O : 4.0255 -0.0000 -0.0000 3.1646 -0.0000 3.9143 H : 1.8695 -0.0000 1.1639 1.3817 -0.0000 1.6858 H : 1.8695 0.0000 -1.1639 1.3817 -0.0000 1.6858 !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 13:27:34 2025. ! !========================================================================================================================! ! Total execution time is 0.44 sec. ! !========================================================================================================================! ! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; ! ! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. ! ! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy ! ! Simulations in High-performance Computing Environments. ! ! WIREs Comput Mol Sci 2020, 10 (5), e1457. ! !========================================================================================================================!