!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Mar 11 11:25:19 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file meth-nonres.inp... * Info * @jobs * Info * task: response * Info * @end * Info * @method_settings * Info * basis: aug-cc-pvdz * Info * @end * Info * @response * Info * property: polarizability * Info * frequencies: 0-0.25 (0.05) * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z H 0.528800000000 0.161000000000 0.935900000000 C 0.000000000000 0.000000000000 0.000000000000 H 0.205100000000 0.824000000000 -0.678600000000 H 0.334500000000 -0.931400000000 -0.449600000000 H -1.068500000000 -0.053700000000 0.192100000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 5 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/AUG-CC-PVDZ Molecular Basis (Atomic Basis) ================================ Basis: AUG-CC-PVDZ Atom Contracted GTOs Primitive GTOs H (3S,2P) (5S,2P) C (4S,3P,2D) (18S,5P,2D) Contracted Basis Functions : 59 Primitive Basis Functions : 87 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Hartree-Fock Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level 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 * Info * Nuclear repulsion energy: 13.4728429761 a.u. * 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. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -40.177695142950 a.u. Time: 0.03 sec. * 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. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -40.199038331846 0.0000000000 0.07070863 0.00937985 0.00000000 2 -40.199608165827 -0.0005698340 0.00804483 0.00092531 0.11757467 3 -40.199616255938 -0.0000080901 0.00212368 0.00021082 0.01042114 4 -40.199617189955 -0.0000009340 0.00031392 0.00004531 0.00269171 5 -40.199617225215 -0.0000000353 0.00003747 0.00000465 0.00019512 6 -40.199617225777 -0.0000000006 0.00000287 0.00000036 0.00009393 7 -40.199617225779 -0.0000000000 0.00000021 0.00000003 0.00000812 * Info * Checkpoint written to file: meth-nonres_scf.h5 * Info * SCF results written to file: meth-nonres.h5 *** SCF converged in 7 iterations. Time: 0.12 sec. Spin-Restricted Hartree-Fock: ----------------------------- Total Energy : -40.1996172258 a.u. Electronic Energy : -53.6724602018 a.u. Nuclear Repulsion Energy : 13.4728429761 a.u. ------------------------------------ Gradient Norm : 0.0000002129 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: -11.21439 a.u. ( 2 C 1s : -1.00) Molecular Orbital No. 2: -------------------------- Occupation: 2.000 Energy: -0.94459 a.u. ( 1 H 1s : 0.19) ( 2 C 2s : 0.37) ( 3 H 1s : 0.19) ( 4 H 1s : 0.19) ( 5 H 1s : 0.19) Molecular Orbital No. 3: -------------------------- Occupation: 2.000 Energy: -0.54448 a.u. ( 1 H 1s : -0.39) ( 1 H 2s : -0.33) ( 2 C 1p+1: -0.22) ( 2 C 1p0 : -0.37) ( 3 H 1s : 0.20) ( 3 H 2s : 0.17) Molecular Orbital No. 4: -------------------------- Occupation: 2.000 Energy: -0.54445 a.u. ( 2 C 1p+1: 0.37) ( 2 C 1p0 : -0.22) ( 3 H 1s : 0.17) ( 4 H 1s : 0.21) ( 4 H 2s : 0.17) ( 5 H 1s : -0.37) ( 5 H 2s : -0.31) Molecular Orbital No. 5: -------------------------- Occupation: 2.000 Energy: -0.54444 a.u. ( 2 C 1p-1: 0.42) ( 3 H 1s : 0.30) ( 3 H 2s : 0.25) ( 4 H 1s : -0.33) ( 4 H 2s : -0.28) Molecular Orbital No. 6: -------------------------- Occupation: 0.000 Energy: 0.03700 a.u. ( 1 H 2s : -0.53) ( 1 H 3s : -0.88) ( 2 C 3s : 1.03) ( 2 C 4s : 3.49) ( 3 H 2s : -0.53) ( 3 H 3s : -0.88) ( 4 H 2s : -0.53) ( 4 H 3s : -0.88) ( 5 H 2s : -0.53) ( 5 H 3s : -0.88) Molecular Orbital No. 7: -------------------------- Occupation: 0.000 Energy: 0.06368 a.u. ( 1 H 3s : 4.88) ( 2 C 3p+1: -0.70) ( 2 C 3p0 : -1.33) ( 3 H 3s : -2.69) ( 4 H 3s : -0.69) ( 5 H 3s : -1.49) Molecular Orbital No. 8: -------------------------- Occupation: 0.000 Energy: 0.06368 a.u. ( 2 C 3p+1: 1.33) ( 2 C 3p0 : -0.71) ( 3 H 3s : -2.15) ( 4 H 3s : -2.54) ( 5 H 3s : 4.76) Molecular Orbital No. 9: -------------------------- Occupation: 0.000 Energy: 0.06368 a.u. ( 1 H 3s : 1.23) ( 2 C 3p-1: -1.50) ( 3 H 3s : 3.67) ( 4 H 3s : -4.29) ( 5 H 3s : -0.61) Molecular Orbital No. 10: -------------------------- Occupation: 0.000 Energy: 0.14625 a.u. ( 1 H 2s : -1.07) ( 1 H 3s : -1.78) ( 1 H 2p0 : 0.23) ( 2 C 2p+1: 0.55) ( 2 C 2p-1: 1.44) ( 2 C 3p+1: 1.44) ( 2 C 3p-1: 3.73) ( 2 C 2d-1: -0.25) ( 2 C 2d0 : 0.15) ( 3 H 2s : -2.69) ( 3 H 3s : -4.50) ( 3 H 2p-1: 0.38) ( 3 H 2p0 : -0.42) ( 4 H 2s : 2.37) ( 4 H 3s : 3.97) ( 4 H 2p+1: -0.23) ( 4 H 2p-1: 0.38) ( 4 H 2p0 : 0.24) ( 5 H 2s : 1.38) ( 5 H 3s : 2.31) ( 5 H 2p+1: 0.29) Ground State Dipole Moment ---------------------------- X : -0.000015 a.u. -0.000038 Debye Y : -0.000010 a.u. -0.000025 Debye Z : -0.000006 a.u. -0.000015 Debye Total : 0.000019 a.u. 0.000048 Debye Linear Response Solver Setup ============================== Number of Frequencies : 6 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 * Info * Processing 9 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 9 ungerade trial vectors in reduced space * Info * 171.94 kB of memory used for subspace procedure on the master node * Info * 99.25 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.23e-01 and 2.66e-01 <>_0.0000 : -15.36835912 Residual Norm: 0.32256376 <>_0.0500 : -15.48067247 Residual Norm: 0.32017174 <>_0.1000 : -15.83012652 Residual Norm: 0.31309593 <>_0.1500 : -16.45855314 Residual Norm: 0.30158839 <>_0.2000 : -17.45335043 Residual Norm: 0.28591554 <>_0.2500 : -18.99112439 Residual Norm: 0.26615963 <>_0.0000 : -15.36880010 Residual Norm: 0.32255704 <>_0.0500 : -15.48112297 Residual Norm: 0.32016492 <>_0.1000 : -15.83060760 Residual Norm: 0.31308880 <>_0.1500 : -16.45909317 Residual Norm: 0.30158076 <>_0.2000 : -17.45399505 Residual Norm: 0.28590711 <>_0.2500 : -18.99196164 Residual Norm: 0.26615000 <>_0.0000 : -15.36851409 Residual Norm: 0.32256559 <>_0.0500 : -15.48082672 Residual Norm: 0.32017365 <>_0.1000 : -15.83027799 Residual Norm: 0.31309808 <>_0.1500 : -16.45869746 Residual Norm: 0.30159100 <>_0.2000 : -17.45347700 Residual Norm: 0.28591887 <>_0.2500 : -18.99120482 Residual Norm: 0.26616411 * Info * Processing 9 Fock builds... * Info * 15 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 249.70 kB of memory used for subspace procedure on the master node * Info * 99.22 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 3.75e-02 and 3.50e-02 <>_0.0000 : -15.92374512 Residual Norm: 0.03504001 <>_0.0500 : -16.04896682 Residual Norm: 0.03505274 <>_0.1000 : -16.44015847 Residual Norm: 0.03512330 <>_0.1500 : -17.15002858 Residual Norm: 0.03536055 <>_0.2000 : -18.29261282 Residual Norm: 0.03599367 <>_0.2500 : -20.11411441 Residual Norm: 0.03748016 <>_0.0000 : -15.92420786 Residual Norm: 0.03503908 <>_0.0500 : -16.04944068 Residual Norm: 0.03505180 <>_0.1000 : -16.44066841 Residual Norm: 0.03512235 <>_0.1500 : -17.15060932 Residual Norm: 0.03535958 <>_0.2000 : -18.29332335 Residual Norm: 0.03599271 <>_0.2500 : -20.11507826 Residual Norm: 0.03747927 <>_0.0000 : -15.92390956 Residual Norm: 0.03503996 <>_0.0500 : -16.04913037 Residual Norm: 0.03505270 <>_0.1000 : -16.44031853 Residual Norm: 0.03512328 <>_0.1500 : -17.15017932 Residual Norm: 0.03536055 <>_0.2000 : -18.29273923 Residual Norm: 0.03599370 <>_0.2500 : -20.11417240 Residual Norm: 0.03748013 * Info * Processing 9 Fock builds... * Info * 24 gerade trial vectors in reduced space * Info * 27 ungerade trial vectors in reduced space * Info * 327.46 kB of memory used for subspace procedure on the master node * Info * 99.21 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 4.99e-03 and 3.01e-03 <>_0.0000 : -15.92755654 Residual Norm: 0.00300533 <>_0.0500 : -16.05301222 Residual Norm: 0.00305935 <>_0.1000 : -16.44500863 Residual Norm: 0.00322694 <>_0.1500 : -17.15666054 Residual Norm: 0.00353223 <>_0.2000 : -18.30317828 Residual Norm: 0.00405269 <>_0.2500 : -20.13459570 Residual Norm: 0.00499012 <>_0.0000 : -15.92801953 Residual Norm: 0.00300548 <>_0.0500 : -16.05348636 Residual Norm: 0.00305949 <>_0.1000 : -16.44551893 Residual Norm: 0.00322709 <>_0.1500 : -17.15724188 Residual Norm: 0.00353238 <>_0.2000 : -18.30389001 Residual Norm: 0.00405285 <>_0.2500 : -20.13556271 Residual Norm: 0.00499032 <>_0.0000 : -15.92772088 Residual Norm: 0.00300555 <>_0.0500 : -16.05317564 Residual Norm: 0.00305956 <>_0.1000 : -16.44516850 Residual Norm: 0.00322715 <>_0.1500 : -17.15681093 Residual Norm: 0.00353242 <>_0.2000 : -18.30330392 Residual Norm: 0.00405286 <>_0.2500 : -20.13465146 Residual Norm: 0.00499023 * Info * Processing 12 Fock builds... * Info * 32 gerade trial vectors in reduced space * Info * 39 ungerade trial vectors in reduced space * Info * 413.86 kB of memory used for subspace procedure on the master node * Info * 99.21 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 7.24e-04 and 2.85e-04 <>_0.0000 : -15.92758675 Residual Norm: 0.00028531 <>_0.0500 : -16.05304523 Residual Norm: 0.00029758 <>_0.1000 : -16.44505156 Residual Norm: 0.00033599 <>_0.1500 : -17.15672666 Residual Norm: 0.00040556 <>_0.2000 : -18.30330097 Residual Norm: 0.00051707 <>_0.2500 : -20.13489132 Residual Norm: 0.00072232 <>_0.0000 : -15.92804974 Residual Norm: 0.00028542 <>_0.0500 : -16.05351937 Residual Norm: 0.00029775 <>_0.1000 : -16.44556187 Residual Norm: 0.00033608 <>_0.1500 : -17.15730801 Residual Norm: 0.00040584 <>_0.2000 : -18.30401271 Residual Norm: 0.00051754 <>_0.2500 : -20.13585835 Residual Norm: 0.00071927 <>_0.0000 : -15.92775108 Residual Norm: 0.00028674 <>_0.0500 : -16.05320865 Residual Norm: 0.00029899 <>_0.1000 : -16.44521143 Residual Norm: 0.00033736 <>_0.1500 : -17.15687705 Residual Norm: 0.00040689 <>_0.2000 : -18.30342660 Residual Norm: 0.00051838 <>_0.2500 : -20.13494704 Residual Norm: 0.00072366 * Info * Processing 9 Fock builds... * Info * 41 gerade trial vectors in reduced space * Info * 45 ungerade trial vectors in reduced space * Info * 478.95 kB of memory used for subspace procedure on the master node * Info * 99.20 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.12e-04 and 1.98e-05 <>_0.0000 : -15.92758696 Residual Norm: 0.00001979 <>_0.0500 : -16.05304547 Residual Norm: 0.00002149 <>_0.1000 : -16.44505192 Residual Norm: 0.00002799 <>_0.1500 : -17.15672734 Residual Norm: 0.00004188 <>_0.2000 : -18.30330258 Residual Norm: 0.00006551 <>_0.2500 : -20.13489655 Residual Norm: 0.00010833 <>_0.0000 : -15.92804995 Residual Norm: 0.00002032 <>_0.0500 : -16.05351961 Residual Norm: 0.00002278 <>_0.1000 : -16.44556223 Residual Norm: 0.00002898 <>_0.1500 : -17.15730869 Residual Norm: 0.00004281 <>_0.2000 : -18.30401433 Residual Norm: 0.00006567 <>_0.2500 : -20.13586362 Residual Norm: 0.00010928 <>_0.0000 : -15.92775129 Residual Norm: 0.00002648 <>_0.0500 : -16.05320890 Residual Norm: 0.00002807 <>_0.1000 : -16.44521179 Residual Norm: 0.00003410 <>_0.1500 : -17.15687774 Residual Norm: 0.00004718 <>_0.2000 : -18.30342821 Residual Norm: 0.00007001 <>_0.2500 : -20.13495228 Residual Norm: 0.00011221 * Info * Processing 3 Fock builds... * Info * 44 gerade trial vectors in reduced space * Info * 48 ungerade trial vectors in reduced space * Info * 504.58 kB of memory used for subspace procedure on the master node * Info * 99.19 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 7.00e-05 and 1.31e-05 <>_0.2500 : -20.13489661 Residual Norm: 0.00001306 <>_0.2500 : -20.13586369 Residual Norm: 0.00001544 <>_0.2500 : -20.13495234 Residual Norm: 0.00002170 * Info * Checkpoint written to file: meth-nonres_rsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Linear response converged in 6 iterations. Time: 0.72 sec * Info * Response solution vectors written to file: meth-nonres.h5 Polarizability (w=0.0000) ------------------------- X Y Z X 15.92758696 -0.00014801 -0.00014134 Y -0.00014801 15.92804995 -0.00011908 Z -0.00014134 -0.00011908 15.92775129 Polarizability (w=0.0500) ------------------------- X Y Z X 16.05304547 -0.00015010 -0.00014677 Y -0.00015010 16.05351961 -0.00012051 Z -0.00014677 -0.00012051 16.05320890 Polarizability (w=0.1000) ------------------------- X Y Z X 16.44505192 -0.00015668 -0.00016461 Y -0.00015668 16.44556223 -0.00012495 Z -0.00016461 -0.00012495 16.44521179 Polarizability (w=0.1500) ------------------------- X Y Z X 17.15672734 -0.00016875 -0.00020065 Y -0.00016875 17.15730869 -0.00013289 Z -0.00020065 -0.00013289 17.15687774 Polarizability (w=0.2000) ------------------------- X Y Z X 18.30330258 -0.00018836 -0.00026978 Y -0.00018836 18.30401433 -0.00014516 Z -0.00026978 -0.00014516 18.30342821 Polarizability (w=0.2500) ------------------------- X Y Z X 20.13489661 -0.00021926 -0.00041368 Y -0.00021926 20.13586369 -0.00016242 Z -0.00041368 -0.00016242 20.13495234 !========================================================================================================================! ! VeloxChem execution completed at Wed Mar 11 11:25:20 2026. ! !========================================================================================================================! ! Total execution time is 0.91 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. ! !========================================================================================================================!