!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Mar 11 11:57:02 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file meth-c6.inp... * Info * @jobs * Info * task: response * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svpd * Info * @end * Info * @response * Info * property: C6 * 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/DEF2-SVPD Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVPD Atom Contracted GTOs Primitive GTOs H (2S,2P) (4S,2P) C (4S,2P,2D) (8S,4P,2D) Contracted Basis Functions : 52 Primitive Basis Functions : 70 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham 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 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 13.4728429761 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 61118 points generated in 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. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -40.145086334175 a.u. Time: 0.02 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. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -40.488913549443 0.0000000000 0.10769992 0.01232718 0.00000000 2 -40.488822823935 0.0000907255 0.11359270 0.01258877 0.06616806 3 -40.490509696650 -0.0016868727 0.00128840 0.00016948 0.03936040 4 -40.490509913032 -0.0000002164 0.00001698 0.00000191 0.00090717 5 -40.490509913084 -0.0000000001 0.00000280 0.00000037 0.00002522 6 -40.490509913085 -0.0000000000 0.00000020 0.00000003 0.00000243 * Info * Checkpoint written to file: meth-c6_scf.h5 * Info * SCF results written to file: meth-c6.h5 *** SCF converged in 6 iterations. Time: 0.13 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -40.4905099131 a.u. Electronic Energy : -53.9633528891 a.u. Nuclear Repulsion Energy : 13.4728429761 a.u. ------------------------------------ Gradient Norm : 0.0000001983 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: -10.17306 a.u. ( 2 C 1s : -0.99) ( 2 C 3s : 0.17) Molecular Orbital No. 2: -------------------------- Occupation: 2.000 Energy: -0.69120 a.u. ( 1 H 1s : 0.18) ( 2 C 1s : -0.25) ( 2 C 2s : 0.50) ( 2 C 3s : -0.19) ( 3 H 1s : 0.18) ( 4 H 1s : 0.18) ( 5 H 1s : 0.18) Molecular Orbital No. 3: -------------------------- Occupation: 2.000 Energy: -0.39579 a.u. ( 1 H 1s : 0.39) ( 2 C 1p+1: 0.22) ( 2 C 1p0 : 0.39) ( 3 H 1s : -0.21) Molecular Orbital No. 4: -------------------------- Occupation: 2.000 Energy: -0.39577 a.u. ( 2 C 1p+1: 0.39) ( 2 C 1p0 : -0.22) ( 3 H 1s : 0.16) ( 4 H 1s : 0.22) ( 5 H 1s : -0.37) Molecular Orbital No. 5: -------------------------- Occupation: 2.000 Energy: -0.39576 a.u. ( 2 C 1p-1: -0.44) ( 3 H 1s : -0.30) ( 4 H 1s : 0.33) Molecular Orbital No. 6: -------------------------- Occupation: 0.000 Energy: 0.02398 a.u. ( 1 H 2s : -1.50) ( 1 H 2p+1: 0.25) ( 1 H 2p0 : 0.44) ( 2 C 2s : -0.43) ( 2 C 3s : 3.23) ( 2 C 4s : 3.33) ( 3 H 2s : -1.50) ( 3 H 2p-1: 0.39) ( 3 H 2p0 : -0.32) ( 4 H 2s : -1.50) ( 4 H 2p+1: 0.16) ( 4 H 2p-1: -0.44) ( 4 H 2p0 : -0.21) ( 5 H 2s : -1.50) ( 5 H 2p+1: -0.51) Molecular Orbital No. 7: -------------------------- Occupation: 0.000 Energy: 0.12059 a.u. ( 1 H 2p-1: 0.35) ( 2 C 1p-1: -0.35) ( 2 C 2p-1: 0.44) ( 2 C 2d-1: -0.41) ( 2 C 2d-2: 0.20) ( 3 H 2s : -1.92) ( 3 H 2p+1: 0.18) ( 3 H 2p-1: 1.21) ( 3 H 2p0 : -0.76) ( 4 H 2s : 1.84) ( 4 H 2p+1: -0.36) ( 4 H 2p-1: 1.28) ( 4 H 2p0 : 0.38) ( 5 H 2p-1: 0.35) Molecular Orbital No. 8: -------------------------- Occupation: 0.000 Energy: 0.12059 a.u. ( 1 H 2s : 0.89) ( 1 H 2p0 : -0.73) ( 2 C 1p+1: -0.22) ( 2 C 1p0 : 0.28) ( 2 C 2p+1: 0.28) ( 2 C 2p0 : -0.35) ( 2 C 2d+2: -0.44) ( 3 H 2s : -1.25) ( 3 H 2p+1: 0.36) ( 3 H 2p-1: 0.52) ( 3 H 2p0 : -0.74) ( 4 H 2s : -1.35) ( 4 H 2p+1: 0.47) ( 4 H 2p-1: -0.71) ( 4 H 2p0 : -0.61) ( 5 H 2s : 1.71) ( 5 H 2p+1: 1.21) ( 5 H 2p0 : -0.46) Molecular Orbital No. 9: -------------------------- Occupation: 0.000 Energy: 0.12059 a.u. ( 1 H 2s : 2.12) ( 1 H 2p+1: -0.89) ( 1 H 2p-1: -0.24) ( 1 H 2p0 : -1.29) ( 2 C 1p+1: 0.28) ( 2 C 1p0 : 0.21) ( 2 C 2p+1: -0.35) ( 2 C 2p0 : -0.27) ( 2 C 2d+1: -0.32) ( 2 C 2d0 : -0.31) ( 3 H 2s : -0.23) ( 3 H 2p+1: -0.26) ( 3 H 2p0 : -0.30) ( 4 H 2s : -0.35) ( 4 H 2p+1: -0.22) ( 4 H 2p-1: -0.24) ( 4 H 2p0 : -0.30) ( 5 H 2s : -1.55) ( 5 H 2p+1: -1.17) Molecular Orbital No. 10: -------------------------- Occupation: 0.000 Energy: 0.15116 a.u. ( 1 H 2s : 0.36) ( 1 H 2p+1: -0.28) ( 1 H 2p-1: -0.47) ( 2 C 2p+1: 0.33) ( 2 C 2p-1: 0.42) ( 3 H 2s : 0.30) ( 3 H 2p+1: -0.37) ( 3 H 2p-1: -0.35) ( 3 H 2p0 : -0.32) ( 4 H 2s : -0.33) ( 4 H 2p+1: -0.48) ( 4 H 2p-1: -0.31) ( 5 H 2s : -0.33) ( 5 H 2p+1: -0.17) ( 5 H 2p-1: -0.50) ( 5 H 2p0 : -0.23) Ground State Dipole Moment ---------------------------- X : -0.000016 a.u. -0.000041 Debye Y : -0.000011 a.u. -0.000028 Debye Z : -0.000012 a.u. -0.000031 Debye Total : 0.000023 a.u. 0.000058 Debye C6 Value Response Solver Setup ================================ Number of Integration Points : 9 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-03 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 61118 points generated in 0.02 sec. * Info * Processing 21 Fock builds... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 314.40 kB of memory used for subspace procedure on the master node * Info * 99.09 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 2.31e-01 and 3.50e-02 Operator: electric dipole (xyz) <>_18.5444j : -0.02487950 0.00000000j Residual Norm: 0.03502718 <>_3.3592j : -0.64587945 -0.00000000j Residual Norm: 0.09926211 <>_1.2519j : -3.27460037 0.00000000j Residual Norm: 0.16331868 <>_0.5879j : -8.07473380 0.00000000j Residual Norm: 0.20618793 <>_0.3000j : -12.60413958 0.00000000j Residual Norm: 0.22532138 <>_0.1531j : -15.07246040 0.00000000j Residual Norm: 0.23014904 <>_0.0719j : -15.98250216 -0.00000000j Residual Norm: 0.23100665 <>_0.0268j : -16.22611179 -0.00000000j Residual Norm: 0.23115356 <>_0.0049j : -16.26497838 -0.00000000j Residual Norm: 0.23117379 <>_0.0000j : -16.26630122 -0.00000000j Residual Norm: 0.23117447 <>_18.5444j : -0.02487946 0.00000000j Residual Norm: 0.03502715 <>_3.3592j : -0.64587824 0.00000000j Residual Norm: 0.09926221 <>_1.2519j : -3.27459630 0.00000000j Residual Norm: 0.16331779 <>_0.5879j : -8.07478144 0.00000000j Residual Norm: 0.20618660 <>_0.3000j : -12.60432904 0.00000000j Residual Norm: 0.22532002 <>_0.1531j : -15.07278242 0.00000000j Residual Norm: 0.23014755 <>_0.0719j : -15.98288640 0.00000000j Residual Norm: 0.23100507 <>_0.0268j : -16.22651409 0.00000000j Residual Norm: 0.23115195 <>_0.0049j : -16.26538363 0.00000000j Residual Norm: 0.23117218 <>_0.0000j : -16.26670657 -0.00000000j Residual Norm: 0.23117285 <>_18.5444j : -0.02487949 0.00000000j Residual Norm: 0.03502701 <>_3.3592j : -0.64588070 0.00000000j Residual Norm: 0.09926022 <>_1.2519j : -3.27463292 0.00000000j Residual Norm: 0.16331673 <>_0.5879j : -8.07484497 0.00000000j Residual Norm: 0.20618783 <>_0.3000j : -12.60430268 0.00000000j Residual Norm: 0.22532303 <>_0.1531j : -15.07262576 0.00000000j Residual Norm: 0.23015194 <>_0.0719j : -15.98266023 0.00000000j Residual Norm: 0.23101010 <>_0.0268j : -16.22626696 0.00000000j Residual Norm: 0.23115717 <>_0.0049j : -16.26513305 0.00000000j Residual Norm: 0.23117743 <>_0.0000j : -16.26645588 -0.00000000j Residual Norm: 0.23117811 * Info * Processing 21 Fock builds... * Info * 42 gerade trial vectors in reduced space * Info * 42 ungerade trial vectors in reduced space * Info * 472.60 kB of memory used for subspace procedure on the master node * Info * 99.09 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.14e-02 and 2.64e-04 Operator: electric dipole (xyz) <>_18.5444j : -0.02487938 0.00000000j Residual Norm: 0.00026391 <>_3.3592j : -0.64605092 -0.00000000j Residual Norm: 0.00107317 <>_1.2519j : -3.28552739 0.00000000j Residual Norm: 0.00353693 <>_0.5879j : -8.15551215 -0.00000000j Residual Norm: 0.00737964 <>_0.3000j : -12.79992604 0.00000000j Residual Norm: 0.00994637 <>_0.1531j : -15.34320222 0.00000000j Residual Norm: 0.01099036 <>_0.0719j : -16.28190266 -0.00000000j Residual Norm: 0.01131328 <>_0.0268j : -16.53322373 -0.00000000j Residual Norm: 0.01139503 <>_0.0049j : -16.57332149 0.00000000j Residual Norm: 0.01140790 <>_0.0000j : -16.57468624 -0.00000000j Residual Norm: 0.01140834 <>_18.5444j : -0.02487933 0.00000000j Residual Norm: 0.00026393 <>_3.3592j : -0.64604972 0.00000000j Residual Norm: 0.00107316 <>_1.2519j : -3.28552344 0.00000000j Residual Norm: 0.00353694 <>_0.5879j : -8.15556144 0.00000000j Residual Norm: 0.00737988 <>_0.3000j : -12.80012221 0.00000000j Residual Norm: 0.00994686 <>_0.1531j : -15.34353575 0.00000000j Residual Norm: 0.01099100 <>_0.0719j : -16.28230059 0.00000000j Residual Norm: 0.01131397 <>_0.0268j : -16.53364034 0.00000000j Residual Norm: 0.01139573 <>_0.0049j : -16.57374114 0.00000000j Residual Norm: 0.01140861 <>_0.0000j : -16.57510600 -0.00000000j Residual Norm: 0.01140905 <>_18.5444j : -0.02487936 0.00000000j Residual Norm: 0.00026387 <>_3.3592j : -0.64605217 0.00000000j Residual Norm: 0.00107321 <>_1.2519j : -3.28555985 0.00000000j Residual Norm: 0.00353702 <>_0.5879j : -8.15562468 0.00000000j Residual Norm: 0.00737992 <>_0.3000j : -12.80009465 0.00000000j Residual Norm: 0.00994700 <>_0.1531j : -15.34337650 0.00000000j Residual Norm: 0.01099128 <>_0.0719j : -16.28207111 0.00000000j Residual Norm: 0.01131432 <>_0.0268j : -16.53338967 0.00000000j Residual Norm: 0.01139610 <>_0.0049j : -16.57348700 0.00000000j Residual Norm: 0.01140898 <>_0.0000j : -16.57485173 -0.00000000j Residual Norm: 0.01140942 * Info * Processing 18 Fock builds... * Info * 60 gerade trial vectors in reduced space * Info * 60 ungerade trial vectors in reduced space * Info * 607.68 kB of memory used for subspace procedure on the master node * Info * 99.08 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 2.64e-04 and 1.60e-05 Operator: electric dipole (xyz) <>_3.3592j : -0.64605090 0.00000000j Residual Norm: 0.00001599 <>_1.2519j : -3.28553046 0.00000000j Residual Norm: 0.00003309 <>_0.5879j : -8.15557877 0.00000000j Residual Norm: 0.00007560 <>_0.3000j : -12.80015625 -0.00000000j Residual Norm: 0.00012478 <>_0.1531j : -15.34356061 0.00000000j Residual Norm: 0.00014854 <>_0.0719j : -16.28231370 0.00000000j Residual Norm: 0.00015718 <>_0.0268j : -16.53364937 -0.00000000j Residual Norm: 0.00015934 <>_0.0049j : -16.57374948 0.00000000j Residual Norm: 0.00015968 <>_0.0000j : -16.57511431 -0.00000000j Residual Norm: 0.00015969 <>_3.3592j : -0.64604970 0.00000000j Residual Norm: 0.00001599 <>_1.2519j : -3.28552651 0.00000000j Residual Norm: 0.00003309 <>_0.5879j : -8.15562806 0.00000000j Residual Norm: 0.00007551 <>_0.3000j : -12.80035243 0.00000000j Residual Norm: 0.00012507 <>_0.1531j : -15.34389417 0.00000000j Residual Norm: 0.00014979 <>_0.0719j : -16.28271166 0.00000000j Residual Norm: 0.00015901 <>_0.0268j : -16.53406602 0.00000000j Residual Norm: 0.00016135 <>_0.0049j : -16.57416918 0.00000000j Residual Norm: 0.00016172 <>_0.0000j : -16.57553411 -0.00000000j Residual Norm: 0.00016173 <>_3.3592j : -0.64605214 0.00000000j Residual Norm: 0.00001600 <>_1.2519j : -3.28556292 0.00000000j Residual Norm: 0.00003311 <>_0.5879j : -8.15569130 0.00000000j Residual Norm: 0.00007562 <>_0.3000j : -12.80032487 0.00000000j Residual Norm: 0.00013139 <>_0.1531j : -15.34373492 0.00000000j Residual Norm: 0.00016825 <>_0.0719j : -16.28248216 0.00000000j Residual Norm: 0.00018422 <>_0.0268j : -16.53381534 0.00000000j Residual Norm: 0.00018861 <>_0.0049j : -16.57391501 0.00000000j Residual Norm: 0.00018931 <>_0.0000j : -16.57527982 -0.00000000j Residual Norm: 0.00018934 * Info * Checkpoint written to file: meth-c6_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Complex response converged in 3 iterations. Time: 0.86 sec * Info * Response solution vectors written to file: meth-c6.h5 Response Functions at Given Imaginary Frequencies ================================================= Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 18.5444 -0.02487938 0.00000000j << x ; y >> 18.5444 -0.00000001 0.00000000j << x ; z >> 18.5444 -0.00000001 0.00000000j << y ; x >> 18.5444 -0.00000001 -0.00000000j << y ; y >> 18.5444 -0.02487933 0.00000000j << y ; z >> 18.5444 -0.00000001 -0.00000000j << z ; x >> 18.5444 -0.00000001 0.00000000j << z ; y >> 18.5444 -0.00000001 0.00000000j << z ; z >> 18.5444 -0.02487936 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 3.3592 -0.64605090 0.00000000j << x ; y >> 3.3592 0.00000012 0.00000000j << x ; z >> 3.3592 -0.00000107 0.00000000j << y ; x >> 3.3592 0.00000012 -0.00000000j << y ; y >> 3.3592 -0.64604970 0.00000000j << y ; z >> 3.3592 0.00000019 -0.00000000j << z ; x >> 3.3592 -0.00000107 0.00000000j << z ; y >> 3.3592 0.00000019 0.00000000j << z ; z >> 3.3592 -0.64605214 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 1.2519 -3.28553046 0.00000000j << x ; y >> 1.2519 0.00000798 0.00000000j << x ; z >> 1.2519 -0.00001545 -0.00000000j << y ; x >> 1.2519 0.00000798 -0.00000000j << y ; y >> 1.2519 -3.28552651 0.00000000j << y ; z >> 1.2519 0.00000868 -0.00000000j << z ; x >> 1.2519 -0.00001545 0.00000000j << z ; y >> 1.2519 0.00000868 0.00000000j << z ; z >> 1.2519 -3.28556292 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.5879 -8.15557877 0.00000000j << x ; y >> 0.5879 0.00004107 0.00000000j << x ; z >> 0.5879 -0.00002446 -0.00000000j << y ; x >> 0.5879 0.00004107 -0.00000000j << y ; y >> 0.5879 -8.15562806 0.00000000j << y ; z >> 0.5879 0.00003963 -0.00000000j << z ; x >> 0.5879 -0.00002446 0.00000000j << z ; y >> 0.5879 0.00003963 0.00000000j << z ; z >> 0.5879 -8.15569130 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.3000 -12.80015625 -0.00000000j << x ; y >> 0.3000 0.00009095 0.00000000j << x ; z >> 0.3000 0.00002101 -0.00000000j << y ; x >> 0.3000 0.00009095 0.00000000j << y ; y >> 0.3000 -12.80035243 0.00000000j << y ; z >> 0.3000 0.00007906 -0.00000000j << z ; x >> 0.3000 0.00002101 0.00000000j << z ; y >> 0.3000 0.00007906 0.00000000j << z ; z >> 0.3000 -12.80032487 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.1531 -15.34356061 0.00000000j << x ; y >> 0.1531 0.00012348 0.00000000j << x ; z >> 0.1531 0.00008272 -0.00000000j << y ; x >> 0.1531 0.00012348 0.00000000j << y ; y >> 0.1531 -15.34389417 0.00000000j << y ; z >> 0.1531 0.00010192 -0.00000000j << z ; x >> 0.1531 0.00008272 0.00000000j << z ; y >> 0.1531 0.00010192 0.00000000j << z ; z >> 0.1531 -15.34373492 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.0719 -16.28231370 0.00000000j << x ; y >> 0.0719 0.00013569 0.00000000j << x ; z >> 0.0719 0.00011499 -0.00000000j << y ; x >> 0.0719 0.00013569 -0.00000000j << y ; y >> 0.0719 -16.28271166 0.00000000j << y ; z >> 0.0719 0.00010990 -0.00000000j << z ; x >> 0.0719 0.00011499 0.00000000j << z ; y >> 0.0719 0.00010990 0.00000000j << z ; z >> 0.0719 -16.28248216 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.0268 -16.53364937 -0.00000000j << x ; y >> 0.0268 0.00013894 0.00000000j << x ; z >> 0.0268 0.00012467 -0.00000000j << y ; x >> 0.0268 0.00013894 -0.00000000j << y ; y >> 0.0268 -16.53406602 0.00000000j << y ; z >> 0.0268 0.00011195 -0.00000000j << z ; x >> 0.0268 0.00012467 0.00000000j << z ; y >> 0.0268 0.00011195 0.00000000j << z ; z >> 0.0268 -16.53381534 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.0049 -16.57374948 0.00000000j << x ; y >> 0.0049 0.00013945 0.00000000j << x ; z >> 0.0049 0.00012626 -0.00000000j << y ; x >> 0.0049 0.00013945 0.00000000j << y ; y >> 0.0049 -16.57416918 0.00000000j << y ; z >> 0.0049 0.00011228 -0.00000000j << z ; x >> 0.0049 0.00012626 0.00000000j << z ; y >> 0.0049 0.00011228 0.00000000j << z ; z >> 0.0049 -16.57391501 0.00000000j Dipole Dipole Frequency Real Imaginary ----------------------------------------------------------- << x ; x >> 0.0000 -16.57511431 -0.00000000j << x ; y >> 0.0000 0.00013947 -0.00000000j << x ; z >> 0.0000 0.00012631 -0.00000000j << y ; x >> 0.0000 0.00013947 -0.00000000j << y ; y >> 0.0000 -16.57553411 -0.00000000j << y ; z >> 0.0000 0.00011229 -0.00000000j << z ; x >> 0.0000 0.00012631 -0.00000000j << z ; y >> 0.0000 0.00011229 -0.00000000j << z ; z >> 0.0000 -16.57527982 -0.00000000j C6 Dispersion Coefficient ========================= Reference: Amos et al., J. Chem. Phys. 89, 2186 (1985). Homomolecular C_6 value : 120.418530 a.u. Static polarizability alpha(0) : 16.575309 a.u. !========================================================================================================================! ! VeloxChem execution completed at Wed Mar 11 11:57:03 2026. ! !========================================================================================================================! ! Total execution time is 1.09 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. ! !========================================================================================================================!