!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 14:47:35 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file bithio-S1.inp... * Info * @jobs * Info * task: optimize * Info * @end * Info * @response * Info * property: absorption * Info * nstates: 2 * Info * @end * Info * @gradient * Info * state_deriv_index: 1 * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.669620861400 -1.429143899700 0.214617089500 S -1.669936308400 1.429231111600 0.214637198600 C 0.726545426800 0.024175490800 -0.038545776100 C -0.726535865600 -0.023880097600 -0.038517815900 C 1.563051095400 1.111020489800 -0.214826549000 C -1.562939145400 -1.110801126400 -0.214754474100 C 2.946240222500 0.775597958900 -0.155838406700 C -2.946210176400 -0.775694592200 -0.155794779900 C 3.159057696400 -0.562358285500 0.062901174400 C -3.159254988600 0.562225766000 0.062913668200 H 1.189439950200 2.119581388300 -0.399613685300 H -1.189159887100 -2.119302683500 -0.399512290400 H 3.752998811400 1.499839852500 -0.278714594500 H -3.752827680700 -1.500096160400 -0.278661094300 H 4.107530431100 -1.091111533400 0.145773473900 H -4.107816211000 1.090823745200 0.145769835000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 16 Number of alpha electrons : 43 Number of beta electrons : 43 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs S (4S,3P,1D) (10S,7P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 178 Primitive Basis Functions : 306 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: 629.2389063243 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 241101 points generated in 0.15 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 0.01 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -1100.750340910431 a.u. Time: 1.46 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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.350230684146 0.0000000000 0.48781125 0.02691656 0.00000000 2 -1104.350117487345 0.0001131968 0.49096152 0.02556618 0.48834035 3 -1104.382849760282 -0.0327322729 0.10042542 0.00484609 0.25370504 4 -1104.384033345142 -0.0011835849 0.03608585 0.00268558 0.05468081 5 -1104.384160514142 -0.0001271690 0.01903059 0.00139844 0.02108026 6 -1104.384212465304 -0.0000519512 0.00185827 0.00007768 0.00909972 7 -1104.384212929392 -0.0000004641 0.00094057 0.00004904 0.00159818 8 -1104.384213047200 -0.0000001178 0.00017958 0.00001006 0.00042280 9 -1104.384213050977 -0.0000000038 0.00008869 0.00000355 0.00010906 10 -1104.384213052023 -0.0000000010 0.00002062 0.00000074 0.00004182 11 -1104.384213052083 -0.0000000001 0.00000410 0.00000016 0.00001254 12 -1104.384213052086 -0.0000000000 0.00000122 0.00000006 0.00000397 13 -1104.384213052086 0.0000000000 0.00000028 0.00000001 0.00000115 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 13 iterations. Time: 8.19 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842130521 a.u. Electronic Energy : -1733.6231193763 a.u. Nuclear Repulsion Energy : 629.2389063243 a.u. ------------------------------------ Gradient Norm : 0.0000002800 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34027 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27933 a.u. ( 3 C 1p0 : 0.25) ( 3 C 2p0 : 0.17) ( 4 C 1p0 : 0.25) ( 4 C 2p0 : 0.17) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26056 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25539 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21020 a.u. ( 3 C 1p0 : -0.24) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.24) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.15) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.15) ( 9 C 1p0 : 0.27) ( 9 C 2p0 : 0.22) ( 10 C 1p0 : -0.27) ( 10 C 2p0 : -0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05103 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.24) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.24) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.26) ( 6 C 1p0 : 0.22) ( 6 C 2p0 : 0.26) ( 9 C 1p0 : -0.25) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.25) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00736 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.26) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.37) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03256 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.65) ( 1 S 3p-1: 0.30) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.64) ( 2 S 3p-1: 0.30) ( 3 C 3s : -0.44) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.34) ( 4 C 3s : 0.44) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.34) ( 5 C 3s : 0.19) ( 6 C 3s : -0.19) ( 7 C 3s : -0.28) ( 7 C 2p-1: 0.16) ( 8 C 3s : 0.28) ( 8 C 2p-1: 0.16) ( 9 C 3s : 0.62) ( 10 C 3s : -0.62) ( 11 H 2s : -0.42) ( 12 H 2s : 0.42) ( 15 H 2s : -0.18) ( 16 H 2s : 0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03465 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.63) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.63) ( 3 C 2s : 0.16) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.19) ( 4 C 2s : 0.16) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.19) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.24) ( 5 C 2p0 : -0.21) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.23) ( 6 C 2p0 : -0.20) ( 7 C 2p+1: 0.19) ( 7 C 2p0 : 0.24) ( 8 C 2p+1: -0.19) ( 8 C 2p0 : 0.24) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.16) ( 10 C 3s : -0.59) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : -0.22) ( 12 H 2s : -0.22) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05407 a.u. ( 1 S 3p+1: 0.29) ( 2 S 3p+1: -0.29) ( 3 C 2p-1: -0.19) ( 4 C 2p-1: 0.19) ( 5 C 1p0 : 0.25) ( 5 C 2p0 : 0.38) ( 6 C 1p0 : 0.25) ( 6 C 2p0 : 0.38) ( 7 C 1p0 : -0.28) ( 7 C 2p0 : -0.46) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.46) ( 9 C 3s : -0.27) ( 9 C 1p0 : 0.16) ( 9 C 2p0 : 0.29) ( 10 C 3s : -0.27) ( 10 C 1p0 : 0.16) ( 10 C 2p0 : 0.29) Ground State Dipole Moment ---------------------------- X : 0.000037 a.u. 0.000095 Debye Y : -0.000064 a.u. -0.000162 Debye Z : -0.062739 a.u. -0.159466 Debye Total : 0.062739 a.u. 0.159466 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241101 points generated in 0.12 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.81 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.64e-01 and 3.51e-01 Excitation 1 : 0.17618530 Residual Norm: 0.36401291 Excitation 2 : 0.20905764 Residual Norm: 0.35110126 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.81 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.79e-01 and 9.40e-02 Excitation 1 : 0.15298522 Residual Norm: 0.09401743 Excitation 2 : 0.18806379 Residual Norm: 0.17922059 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.83 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 5.98e-02 and 4.06e-02 Excitation 1 : 0.15120438 Residual Norm: 0.04064316 Excitation 2 : 0.18344908 Residual Norm: 0.05976927 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.82 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.54e-02 and 2.01e-02 Excitation 1 : 0.15081932 Residual Norm: 0.02006650 Excitation 2 : 0.18277147 Residual Norm: 0.02535919 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.83 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.33e-02 and 5.94e-03 Excitation 1 : 0.15073855 Residual Norm: 0.00593626 Excitation 2 : 0.18249508 Residual Norm: 0.01326666 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.86 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.62e-03 and 1.94e-03 Excitation 1 : 0.15073044 Residual Norm: 0.00193994 Excitation 2 : 0.18245122 Residual Norm: 0.00561932 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.84 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 3.59e-03 and 8.18e-04 Excitation 1 : 0.15072967 Residual Norm: 0.00081753 Excitation 2 : 0.18244111 Residual Norm: 0.00359281 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.85 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 2.50e-03 and 1.35e-04 Excitation 1 : 0.15072956 Residual Norm: 0.00013535 Excitation 2 : 0.18243670 Residual Norm: 0.00250116 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.85 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 8.52e-04 and 4.71e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00004712 converged Excitation 2 : 0.18243522 Residual Norm: 0.00085242 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.85 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 3.81e-04 and 4.71e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00004712 converged Excitation 2 : 0.18243493 Residual Norm: 0.00038115 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.85 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 1.68e-04 and 4.71e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00004712 converged Excitation 2 : 0.18243487 Residual Norm: 0.00016815 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.85 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 8.83e-05 and 4.71e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00004712 converged Excitation 2 : 0.18243486 Residual Norm: 0.00008828 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 12 iterations. Time: 14.08 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: -2.071101 0.169826 -0.000003 Excited State S2: 0.000082 -0.000272 -0.106609 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: -2.083435 0.161112 -0.000008 Excited State S2: 0.000081 -0.000250 -0.103831 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.027047 0.062142 0.000187 Excited State S2: -0.000001 -0.000026 0.194463 One-Photon Absorption --------------------- Excited State S1: 0.15072956 a.u. 4.10156 eV Osc.Str. 0.4339 Excited State S2: 0.18243486 a.u. 4.96431 eV Osc.Str. 0.0014 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.066363 a.u. 31.2863 [10**(-40) cgs] Excited State S2: Rot.Str. -0.020191 a.u. -9.5190 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO -0.9935 Excited state 2 --------------- HOMO-1 -> LUMO 0.8826 HOMO -> LUMO+1 0.4074 Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : No Max. Number of Steps : 300 Transition State : No Hessian : never * Info * Using geomeTRIC for geometry optimization. L.-P. Wang and C.C. Song, J. Chem. Phys. 2016, 144, 214108 * Info * Computing energy and gradient... 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: 629.2389063243 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 241101 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.384213052086 0.0000000000 0.00000028 0.00000001 0.00000000 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 1 iterations. Time: 0.66 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3842130521 a.u. Electronic Energy : -1733.6231193763 a.u. Nuclear Repulsion Energy : 629.2389063243 a.u. ------------------------------------ Gradient Norm : 0.0000002800 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34027 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.17) ( 4 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27933 a.u. ( 3 C 1p0 : 0.25) ( 3 C 2p0 : 0.17) ( 4 C 1p0 : 0.25) ( 4 C 2p0 : 0.17) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26056 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25539 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21020 a.u. ( 3 C 1p0 : -0.24) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.24) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.15) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.15) ( 9 C 1p0 : 0.27) ( 9 C 2p0 : 0.22) ( 10 C 1p0 : -0.27) ( 10 C 2p0 : -0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.05103 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.24) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.24) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.26) ( 6 C 1p0 : 0.22) ( 6 C 2p0 : 0.26) ( 9 C 1p0 : -0.25) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.25) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00736 a.u. ( 1 S 3p0 : 0.32) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.26) ( 7 C 2p0 : 0.37) ( 8 C 1p0 : -0.26) ( 8 C 2p0 : -0.37) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03256 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.65) ( 1 S 3p-1: 0.30) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.64) ( 2 S 3p-1: 0.30) ( 3 C 3s : -0.44) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.34) ( 4 C 3s : 0.44) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.34) ( 5 C 3s : 0.19) ( 6 C 3s : -0.19) ( 7 C 3s : -0.28) ( 7 C 2p-1: 0.16) ( 8 C 3s : 0.28) ( 8 C 2p-1: 0.16) ( 9 C 3s : 0.62) ( 10 C 3s : -0.62) ( 11 H 2s : -0.42) ( 12 H 2s : 0.42) ( 15 H 2s : -0.18) ( 16 H 2s : 0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03465 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.63) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.63) ( 3 C 2s : 0.16) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.19) ( 4 C 2s : 0.16) ( 4 C 3s : 0.62) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.19) ( 5 C 2p+1: 0.23) ( 5 C 2p-1: 0.24) ( 5 C 2p0 : -0.21) ( 6 C 2p+1: -0.23) ( 6 C 2p-1: -0.23) ( 6 C 2p0 : -0.20) ( 7 C 2p+1: 0.19) ( 7 C 2p0 : 0.24) ( 8 C 2p+1: -0.19) ( 8 C 2p0 : 0.24) ( 9 C 2s : -0.16) ( 9 C 3s : -0.58) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : -0.17) ( 10 C 2s : -0.16) ( 10 C 3s : -0.59) ( 10 C 2p+1: -0.17) ( 10 C 2p0 : -0.17) ( 11 H 2s : -0.22) ( 12 H 2s : -0.22) ( 15 H 2s : 0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05407 a.u. ( 1 S 3p+1: 0.29) ( 2 S 3p+1: -0.29) ( 3 C 2p-1: -0.19) ( 4 C 2p-1: 0.19) ( 5 C 1p0 : 0.25) ( 5 C 2p0 : 0.38) ( 6 C 1p0 : 0.25) ( 6 C 2p0 : 0.38) ( 7 C 1p0 : -0.28) ( 7 C 2p0 : -0.46) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.46) ( 9 C 3s : -0.27) ( 9 C 1p0 : 0.16) ( 9 C 2p0 : 0.29) ( 10 C 3s : -0.27) ( 10 C 1p0 : 0.16) ( 10 C 2p0 : 0.29) Ground State Dipole Moment ---------------------------- X : 0.000037 a.u. 0.000095 Debye Y : -0.000064 a.u. -0.000162 Debye Z : -0.062739 a.u. -0.159466 Debye Total : 0.062739 a.u. 0.159466 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241101 points generated in 0.13 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.80 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.64e-01 and 3.51e-01 Excitation 1 : 0.17618530 Residual Norm: 0.36401291 Excitation 2 : 0.20905764 Residual Norm: 0.35110126 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.82 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.79e-01 and 9.40e-02 Excitation 1 : 0.15298522 Residual Norm: 0.09401743 Excitation 2 : 0.18806379 Residual Norm: 0.17922059 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.84 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 5.98e-02 and 4.06e-02 Excitation 1 : 0.15120438 Residual Norm: 0.04064316 Excitation 2 : 0.18344908 Residual Norm: 0.05976927 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.84 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.54e-02 and 2.01e-02 Excitation 1 : 0.15081932 Residual Norm: 0.02006650 Excitation 2 : 0.18277147 Residual Norm: 0.02535919 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.84 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.33e-02 and 5.94e-03 Excitation 1 : 0.15073855 Residual Norm: 0.00593626 Excitation 2 : 0.18249508 Residual Norm: 0.01326666 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.85 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.62e-03 and 1.94e-03 Excitation 1 : 0.15073044 Residual Norm: 0.00193994 Excitation 2 : 0.18245122 Residual Norm: 0.00561932 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.84 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 3.59e-03 and 8.18e-04 Excitation 1 : 0.15072967 Residual Norm: 0.00081753 Excitation 2 : 0.18244111 Residual Norm: 0.00359281 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.83 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 2.50e-03 and 1.35e-04 Excitation 1 : 0.15072956 Residual Norm: 0.00013535 Excitation 2 : 0.18243670 Residual Norm: 0.00250116 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.82 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 8.52e-04 and 4.71e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00004712 converged Excitation 2 : 0.18243522 Residual Norm: 0.00085242 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.84 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 3.81e-04 and 4.71e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00004712 converged Excitation 2 : 0.18243493 Residual Norm: 0.00038115 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.84 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 1.68e-04 and 4.71e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00004712 converged Excitation 2 : 0.18243487 Residual Norm: 0.00016815 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.82 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 8.83e-05 and 4.71e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00004712 converged Excitation 2 : 0.18243486 Residual Norm: 0.00008828 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.02 sec *** Linear response converged in 12 iterations. Time: 14.42 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: -2.071101 0.169826 -0.000003 Excited State S2: 0.000082 -0.000272 -0.106609 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: -2.083435 0.161112 -0.000008 Excited State S2: 0.000081 -0.000250 -0.103831 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.027047 0.062142 0.000187 Excited State S2: -0.000001 -0.000026 0.194463 One-Photon Absorption --------------------- Excited State S1: 0.15072956 a.u. 4.10156 eV Osc.Str. 0.4339 Excited State S2: 0.18243486 a.u. 4.96431 eV Osc.Str. 0.0014 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.066363 a.u. 31.2863 [10**(-40) cgs] Excited State S2: Rot.Str. -0.020191 a.u. -9.5190 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO -0.9935 Excited state 2 --------------- HOMO-1 -> LUMO 0.8826 HOMO -> LUMO+1 0.4074 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241101 points generated in 0.12 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.42 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.81 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.29e-01 and 3.29e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.81 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 9.14e-02 and 9.14e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.81 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.62e-02 and 3.62e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.81 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 6.26e-03 and 6.26e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.81 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.83e-03 and 2.83e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.80 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 7.67e-04 and 7.67e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.78 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.03e-04 and 2.03e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.79 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 5.83e-05 and 5.83e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.81 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.84 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.669620861400 -1.429143899700 0.214617089500 S -1.669936308400 1.429231111600 0.214637198600 C 0.726545426800 0.024175490800 -0.038545776100 C -0.726535865600 -0.023880097600 -0.038517815900 C 1.563051095400 1.111020489800 -0.214826549000 C -1.562939145400 -1.110801126400 -0.214754474100 C 2.946240222500 0.775597958900 -0.155838406700 C -2.946210176400 -0.775694592200 -0.155794779900 C 3.159057696400 -0.562358285500 0.062901174400 C -3.159254988600 0.562225766000 0.062913668200 H 1.189439950200 2.119581388300 -0.399613685300 H -1.189159887100 -2.119302683500 -0.399512290400 H 3.752998811400 1.499839852500 -0.278714594500 H -3.752827680700 -1.500096160400 -0.278661094300 H 4.107530431100 -1.091111533400 0.145773473900 H -4.107816211000 1.090823745200 0.145769835000 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.002240059955 0.028803637047 -0.001634647662 S 0.002231181297 -0.028821475101 -0.001637339301 C 0.060918075313 0.015564211352 -0.001684907705 C -0.060878169105 -0.015581824729 -0.001682172826 C -0.038971946816 -0.033814594668 0.001067350526 C 0.038966704384 0.033860809088 0.001071574509 C 0.021923254428 -0.028263521702 0.004295360806 C -0.021940096589 0.028240874755 0.004291775187 C -0.004090898409 0.018718800983 -0.002851018997 C 0.004087467213 -0.018709618447 -0.002849595258 H -0.000089048222 -0.000084115731 0.000733691308 H 0.000088485446 0.000089284252 0.000735420601 H 0.000280058548 -0.000328223074 0.000297927045 H -0.000283116524 0.000328745691 0.000298070295 H -0.000215318540 0.000023238930 -0.000225265321 H 0.000213422118 -0.000026187253 -0.000225297144 *** Time spent in gradient calculation: 36.18 sec *** * Info * Energy : -1104.2334834969 a.u. * Info * Gradient : 7.801765e-02 a.u. (RMS) * Info * 1.070518e-01 a.u. (Max) * Info * Time : 51.45 sec * Info * Computing energy and gradient... 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: 628.8783469422 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 241117 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.324354413113 0.0000000000 0.73768856 0.06310843 0.00000000 2 -1104.367837544234 -0.0434831311 0.13926065 0.00591367 0.24358303 3 -1104.362557014625 0.0052805296 0.24602559 0.01242988 0.18661414 4 -1104.370591550694 -0.0080345361 0.03908041 0.00275219 0.10726149 5 -1104.370758606894 -0.0001670562 0.01721754 0.00130626 0.02174758 6 -1104.370797171227 -0.0000385643 0.00506263 0.00026862 0.00880120 7 -1104.370800148199 -0.0000029770 0.00224538 0.00010898 0.00302527 8 -1104.370800855200 -0.0000007070 0.00062780 0.00003278 0.00129586 9 -1104.370800917735 -0.0000000625 0.00006388 0.00000245 0.00036573 10 -1104.370800918247 -0.0000000005 0.00003885 0.00000176 0.00005684 11 -1104.370800918436 -0.0000000002 0.00000903 0.00000046 0.00001595 12 -1104.370800918447 -0.0000000000 0.00000147 0.00000007 0.00000441 13 -1104.370800918447 -0.0000000000 0.00000148 0.00000010 0.00000152 14 -1104.370800918446 0.0000000000 0.00000032 0.00000002 0.00000079 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 14 iterations. Time: 8.91 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3708009184 a.u. Electronic Energy : -1733.2491478606 a.u. Nuclear Repulsion Energy : 628.8783469422 a.u. ------------------------------------ Gradient Norm : 0.0000003184 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34651 a.u. ( 1 S 2p-1: -0.27) ( 1 S 3p-1: -0.30) ( 2 S 2p-1: 0.27) ( 2 S 3p-1: 0.30) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27643 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26644 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25919 a.u. ( 1 S 2p0 : 0.25) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19424 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.16) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06257 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.26) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.26) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00522 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.29) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.29) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.38) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.38) ( 9 C 1p0 : -0.25) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01874 a.u. ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.61) ( 1 S 3p-1: 0.31) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.62) ( 2 S 3p-1: 0.31) ( 3 C 3s : -0.40) ( 3 C 1p-1: 0.22) ( 3 C 2p-1: 0.35) ( 4 C 3s : 0.40) ( 4 C 1p-1: 0.22) ( 4 C 2p-1: 0.35) ( 5 C 3s : 0.15) ( 5 C 2p-1: 0.15) ( 6 C 3s : -0.15) ( 6 C 2p-1: 0.15) ( 7 C 3s : -0.27) ( 8 C 3s : 0.27) ( 9 C 3s : 0.57) ( 10 C 3s : -0.57) ( 11 H 2s : -0.37) ( 12 H 2s : 0.37) ( 15 H 2s : -0.18) ( 16 H 2s : 0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02336 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.63) ( 1 S 3p-1: -0.18) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.63) ( 2 S 3p-1: 0.18) ( 3 C 2s : 0.17) ( 3 C 3s : 0.59) ( 3 C 2p+1: 0.26) ( 3 C 2p-1: -0.23) ( 4 C 2s : 0.17) ( 4 C 3s : 0.59) ( 4 C 2p+1: -0.26) ( 4 C 2p-1: 0.23) ( 5 C 2p+1: 0.25) ( 5 C 2p-1: 0.20) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.21) ( 7 C 2p+1: 0.17) ( 8 C 2p+1: -0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.59) ( 9 C 2p+1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.59) ( 10 C 2p+1: -0.16) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05228 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.41) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.41) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.50) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.50) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.32) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.32) Ground State Dipole Moment ---------------------------- X : 0.000009 a.u. 0.000023 Debye Y : 0.000051 a.u. 0.000129 Debye Z : -0.048956 a.u. -0.124434 Debye Total : 0.048956 a.u. 0.124434 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241117 points generated in 0.13 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.31 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.52e-01 and 3.50e-01 Excitation 1 : 0.15389108 Residual Norm: 0.35221556 Excitation 2 : 0.20173687 Residual Norm: 0.35049377 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.31 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 3.74e-01 and 9.20e-02 Excitation 1 : 0.13007169 Residual Norm: 0.09199624 Excitation 2 : 0.19830556 Residual Norm: 0.37437411 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.32 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 1.04e-01 and 3.84e-02 Excitation 1 : 0.12825047 Residual Norm: 0.03839501 Excitation 2 : 0.17274529 Residual Norm: 0.10356937 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.33 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 4.01e-02 and 1.87e-02 Excitation 1 : 0.12792294 Residual Norm: 0.01874881 Excitation 2 : 0.17090546 Residual Norm: 0.04008696 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.32 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.91e-02 and 5.42e-03 Excitation 1 : 0.12785835 Residual Norm: 0.00541813 Excitation 2 : 0.17029578 Residual Norm: 0.01909387 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.34 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 1.12e-02 and 1.72e-03 Excitation 1 : 0.12785185 Residual Norm: 0.00172303 Excitation 2 : 0.17018675 Residual Norm: 0.01120966 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.31 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 1.00e-02 and 7.28e-04 Excitation 1 : 0.12785125 Residual Norm: 0.00072793 Excitation 2 : 0.17012635 Residual Norm: 0.01000542 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.32 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.20e-02 and 1.22e-04 Excitation 1 : 0.12785116 Residual Norm: 0.00012209 Excitation 2 : 0.17004887 Residual Norm: 0.01198205 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.32 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 6.08e-03 and 5.12e-05 Excitation 1 : 0.12785116 Residual Norm: 0.00005121 converged Excitation 2 : 0.16999856 Residual Norm: 0.00607611 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.30 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 3.22e-03 and 5.12e-05 Excitation 1 : 0.12785116 Residual Norm: 0.00005121 converged Excitation 2 : 0.16998297 Residual Norm: 0.00321947 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.30 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 9.36e-04 and 5.12e-05 Excitation 1 : 0.12785116 Residual Norm: 0.00005121 converged Excitation 2 : 0.16997964 Residual Norm: 0.00093632 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.30 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 2.95e-04 and 5.12e-05 Excitation 1 : 0.12785116 Residual Norm: 0.00005121 converged Excitation 2 : 0.16997942 Residual Norm: 0.00029465 * Info * Processing 1 Fock build... * Info * 22 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space * Info * 4.27 MB of memory used for subspace procedure on the master node * Info * 118.31 GB of memory available for the solver on the master node *** Iteration: 13 * Residuals (Max,Min): 7.12e-05 and 5.12e-05 Excitation 1 : 0.12785116 Residual Norm: 0.00005121 converged Excitation 2 : 0.16997940 Residual Norm: 0.00007117 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 13 iterations. Time: 15.90 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 2.194116 -0.174079 -0.000016 Excited State S2: -0.000036 0.000069 -0.007523 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 2.257467 -0.161283 -0.000019 Excited State S2: -0.000041 0.000059 -0.002043 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.012865 -0.048481 0.000157 Excited State S2: -0.000010 -0.000013 -0.100376 One-Photon Absorption --------------------- Excited State S1: 0.12785116 a.u. 3.47901 eV Osc.Str. 0.4129 Excited State S2: 0.16997940 a.u. 4.62538 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.036862 a.u. 17.3784 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000205 a.u. 0.0967 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 0.9997 Excited state 2 --------------- HOMO -> LUMO+1 0.7372 HOMO-1 -> LUMO 0.5408 HOMO-3 -> LUMO 0.3245 HOMO -> LUMO+2 -0.2265 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241117 points generated in 0.19 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.46 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.32 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.28e-01 and 3.28e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.31 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 9.26e-02 and 9.26e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.32 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.82e-02 and 3.82e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.33 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.66e-03 and 5.66e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.34 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.90e-03 and 2.90e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.33 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.15e-04 and 8.15e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.31 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.61e-04 and 2.61e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.31 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 6.23e-05 and 6.23e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.84 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.92 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.606518052386 -1.492708555139 0.103785255619 S -1.606277908140 1.492649018116 0.103795483552 C 0.700017403546 0.036509917744 -0.055352623092 C -0.700100607572 -0.036752178072 -0.055354454110 C 1.546181203862 1.179778060725 -0.168390672593 C -1.546324764280 -1.179989798711 -0.168363629323 C 2.893589946096 0.800800262640 -0.123811983640 C -2.893633566387 -0.800658891837 -0.123789774242 C 3.082221106332 -0.579418557181 0.013580953079 C -3.082105719092 0.579579202382 0.013575871189 H 1.183642020226 2.201017960499 -0.299257746435 H -1.183944171632 -2.201293968149 -0.299215126204 H 3.718255134562 1.511134979363 -0.201167589846 H -3.718424276368 -1.510845330409 -0.201138220950 H 4.031761730104 -1.110765427048 0.066413346691 H -4.031570526120 1.111064416787 0.066382652026 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.006815755488 -0.007082267668 0.002598031509 S 0.006828890635 0.007089714344 0.002600743376 C 0.020025472976 0.004173923162 0.000838899886 C -0.020079694740 -0.004157761123 0.000834818141 C -0.008173984923 0.006129901163 -0.003229426027 C 0.008181601606 -0.006186567670 -0.003231556575 C 0.003008467161 -0.001353827530 0.000070172079 C -0.002976997748 0.001396851866 0.000073672686 C -0.007291040591 0.003220346826 -0.000217541679 C 0.007283604683 -0.003228107849 -0.000218980195 H 0.001293708798 0.001703410109 0.000259574733 H -0.001291251403 -0.001711025779 0.000258160129 H -0.001495496830 0.001353865565 -0.000200385246 H 0.001501100181 -0.001353033933 -0.000200209048 H -0.001205073726 -0.001056492455 -0.000114078953 H 0.001206432192 0.001061087238 -0.000113936775 *** Time spent in gradient calculation: 36.44 sec *** * Info * Energy : -1104.2429497630 a.u. * Info * Gradient : 2.197984e-02 a.u. (RMS) * Info * 3.414552e-02 a.u. (Max) * Info * Time : 61.43 sec * Info * Computing energy and gradient... 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: 623.2606447203 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 241191 points generated in 0.16 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.02 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.329499291306 0.0000000000 0.56445567 0.03990431 0.00000000 2 -1104.370438150766 -0.0409388595 0.06573548 0.00324200 0.21440619 3 -1104.370004725834 0.0004334249 0.09259456 0.00466778 0.08687965 4 -1104.371149984070 -0.0011452582 0.01883847 0.00095822 0.04234078 5 -1104.371188702942 -0.0000387189 0.00903667 0.00067401 0.01242003 6 -1104.371195517371 -0.0000068144 0.00584198 0.00045256 0.00539579 7 -1104.371200104392 -0.0000045870 0.00132427 0.00007049 0.00292114 8 -1104.371200337474 -0.0000002331 0.00038461 0.00001662 0.00072286 9 -1104.371200357063 -0.0000000196 0.00005544 0.00000257 0.00017779 10 -1104.371200357434 -0.0000000004 0.00002748 0.00000109 0.00004847 11 -1104.371200357537 -0.0000000001 0.00000967 0.00000035 0.00001648 12 -1104.371200357549 -0.0000000000 0.00000398 0.00000024 0.00000563 13 -1104.371200357550 -0.0000000000 0.00000138 0.00000008 0.00000242 14 -1104.371200357551 -0.0000000000 0.00000013 0.00000001 0.00000075 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 14 iterations. Time: 8.80 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3712003576 a.u. Electronic Energy : -1727.6318450779 a.u. Nuclear Repulsion Energy : 623.2606447203 a.u. ------------------------------------ Gradient Norm : 0.0000001268 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. 39: -------------------------- Occupation: 2.000 Energy: -0.33894 a.u. ( 1 S 4s : 0.15) ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 4s : 0.15) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28118 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26525 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25881 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19397 a.u. ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.22) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.24) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.24) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06724 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.21) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.21) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.26) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.26) ( 9 C 1p0 : -0.27) ( 9 C 2p0 : -0.30) ( 10 C 1p0 : -0.27) ( 10 C 2p0 : -0.30) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00638 a.u. ( 1 S 3p0 : 0.29) ( 2 S 3p0 : -0.29) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.39) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.39) ( 9 C 1p0 : -0.25) ( 9 C 2p0 : -0.38) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.38) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01497 a.u. ( 1 S 4s : 0.20) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.58) ( 1 S 3p-1: 0.35) ( 2 S 4s : -0.20) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.58) ( 2 S 3p-1: 0.35) ( 3 C 2s : -0.17) ( 3 C 3s : -0.34) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.36) ( 4 C 2s : 0.17) ( 4 C 3s : 0.34) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.36) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.48) ( 10 C 3s : -0.48) ( 11 H 2s : -0.33) ( 12 H 2s : 0.33) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03020 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 3 C 2s : 0.17) ( 3 C 3s : 0.62) ( 3 C 2p+1: 0.29) ( 3 C 2p-1: -0.22) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.29) ( 4 C 2p-1: 0.22) ( 5 C 3s : 0.15) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.28) ( 6 C 3s : 0.15) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.28) ( 7 C 2p+1: 0.19) ( 8 C 2p+1: -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.60) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.24) ( 12 H 2s : -0.24) ( 13 H 2s : -0.15) ( 14 H 2s : -0.15) ( 15 H 2s : 0.21) ( 16 H 2s : 0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05185 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.42) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.42) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.33) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.33) Ground State Dipole Moment ---------------------------- X : -0.000095 a.u. -0.000241 Debye Y : -0.000013 a.u. -0.000034 Debye Z : -0.031390 a.u. -0.079786 Debye Total : 0.031390 a.u. 0.079787 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241191 points generated in 0.13 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.55e-01 and 3.47e-01 Excitation 1 : 0.15359887 Residual Norm: 0.35472057 Excitation 2 : 0.19639813 Residual Norm: 0.34654480 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.25 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.57e-01 and 9.50e-02 Excitation 1 : 0.12856163 Residual Norm: 0.09502462 Excitation 2 : 0.18010739 Residual Norm: 0.25691357 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.20e-02 and 4.06e-02 Excitation 1 : 0.12656607 Residual Norm: 0.04058069 Excitation 2 : 0.16930852 Residual Norm: 0.07201520 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.93e-02 and 1.93e-02 Excitation 1 : 0.12620094 Residual Norm: 0.01932311 Excitation 2 : 0.16840529 Residual Norm: 0.02932606 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.52e-02 and 5.49e-03 Excitation 1 : 0.12613279 Residual Norm: 0.00549139 Excitation 2 : 0.16809010 Residual Norm: 0.01516974 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.27e-03 and 1.58e-03 Excitation 1 : 0.12612608 Residual Norm: 0.00157695 Excitation 2 : 0.16802683 Residual Norm: 0.00826863 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 7.84e-03 and 7.14e-04 Excitation 1 : 0.12612557 Residual Norm: 0.00071445 Excitation 2 : 0.16799283 Residual Norm: 0.00783794 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.14e-02 and 1.08e-04 Excitation 1 : 0.12612550 Residual Norm: 0.00010765 Excitation 2 : 0.16793816 Residual Norm: 0.01142901 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 9.44e-03 and 2.91e-05 Excitation 1 : 0.12612549 Residual Norm: 0.00002913 converged Excitation 2 : 0.16787377 Residual Norm: 0.00943957 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 6.38e-03 and 2.91e-05 Excitation 1 : 0.12612549 Residual Norm: 0.00002913 converged Excitation 2 : 0.16780807 Residual Norm: 0.00637988 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 1.85e-03 and 2.91e-05 Excitation 1 : 0.12612549 Residual Norm: 0.00002913 converged Excitation 2 : 0.16779657 Residual Norm: 0.00184815 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 5.31e-04 and 2.91e-05 Excitation 1 : 0.12612549 Residual Norm: 0.00002913 converged Excitation 2 : 0.16779568 Residual Norm: 0.00053114 * Info * Processing 1 Fock build... * Info * 22 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space * Info * 4.27 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 13 * Residuals (Max,Min): 1.71e-04 and 2.91e-05 Excitation 1 : 0.12612549 Residual Norm: 0.00002913 converged Excitation 2 : 0.16779561 Residual Norm: 0.00017067 * Info * Processing 1 Fock build... * Info * 23 gerade trial vectors in reduced space * Info * 23 ungerade trial vectors in reduced space * Info * 4.46 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 14 * Residuals (Max,Min): 6.58e-05 and 2.91e-05 Excitation 1 : 0.12612549 Residual Norm: 0.00002913 converged Excitation 2 : 0.16779560 Residual Norm: 0.00006582 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 14 iterations. Time: 16.46 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 2.329679 -0.190215 -0.000006 Excited State S2: -0.000253 -0.000075 -0.004881 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 2.377061 -0.176380 -0.000005 Excited State S2: -0.000244 -0.000072 -0.003145 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.004489 -0.033001 -0.000104 Excited State S2: -0.000004 -0.000004 -0.066212 One-Photon Absorption --------------------- Excited State S1: 0.12612549 a.u. 3.43205 eV Osc.Str. 0.4594 Excited State S2: 0.16779560 a.u. 4.56595 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.016493 a.u. 7.7753 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000208 a.u. 0.0982 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 1.0009 Excited state 2 --------------- HOMO-1 -> LUMO -0.6779 HOMO -> LUMO+1 -0.6133 HOMO -> LUMO+2 0.3127 HOMO-3 -> LUMO -0.2398 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241191 points generated in 0.11 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.40 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.20e-01 and 3.20e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 7.89e-02 and 7.89e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.49e-02 and 3.49e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.94e-03 and 2.94e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.89e-04 and 8.89e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.48e-04 and 2.48e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.21e-05 and 7.21e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.59 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.92 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.676742856849 -1.510779824602 -0.019952756655 S -1.676927014793 1.510894851001 -0.019979208441 C 0.692801652790 -0.001059601030 -0.073102740076 C -0.692822271561 0.001291604315 -0.073093137769 C 1.574817591617 1.137311862100 -0.116429860403 C -1.574792642003 -1.137123466507 -0.116381594589 C 2.923864542988 0.795410936154 -0.090820763822 C -2.923921705600 -0.795539074861 -0.090766142943 C 3.159089843975 -0.590404119890 -0.039572032457 C -3.159139269522 0.590279847406 -0.039555175813 H 1.201591409076 2.158919622680 -0.190600518415 H -1.201430073267 -2.158680587802 -0.190523652287 H 3.734332661048 1.525861342352 -0.121212552682 H -3.734310394910 -1.526084212774 -0.121128574206 H 4.122015739795 -1.100857846145 -0.013192143336 H -4.122105123811 1.100655317633 -0.013184954321 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S 0.001112112719 -0.000977309573 -0.000015437627 S -0.001108197892 0.000992092320 -0.000015327581 C -0.015032774859 -0.012565809806 0.000855196167 C 0.015057879137 0.012567166945 0.000855388997 C 0.003075983646 0.002471664941 -0.000494846015 C -0.003087487458 -0.002416359814 -0.000493595058 C -0.002645596409 0.006227663160 0.000216858218 C 0.002592633315 -0.006278737630 0.000215813097 C 0.006378085751 -0.005207970123 0.000057811116 C -0.006333580401 0.005192588676 0.000057176213 H 0.001261452038 -0.000427103817 -0.000489951545 H -0.001266522532 0.000432172644 -0.000489353348 H -0.000335083943 0.000338530027 -0.000189825340 H 0.000328572814 -0.000343359883 -0.000190042974 H 0.000796891134 0.000283865477 0.000063686187 H -0.000794357310 -0.000289113612 0.000063336553 *** Time spent in gradient calculation: 36.83 sec *** * Info * Energy : -1104.2450748633 a.u. * Info * Gradient : 1.860798e-02 a.u. (RMS) * Info * 2.394535e-02 a.u. (Max) * Info * Time : 62.31 sec * Info * Computing energy and gradient... 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: 625.4311971036 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 241141 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-S1_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 -1104.393143342684 0.0000000000 0.19117803 0.01286877 0.00000000 2 -1104.374223408992 0.0189199337 0.01896689 0.00093950 0.07903993 3 -1104.374169851167 0.0000535578 0.02786489 0.00140751 0.02509492 4 -1104.374278263569 -0.0001084124 0.00652646 0.00043477 0.01424363 5 -1104.374282725210 -0.0000044616 0.00327658 0.00026415 0.00359188 6 -1104.374283994455 -0.0000012692 0.00120301 0.00006833 0.00165032 7 -1104.374284183630 -0.0000001892 0.00042846 0.00002682 0.00072900 8 -1104.374284207900 -0.0000000243 0.00011209 0.00000618 0.00019579 9 -1104.374284209510 -0.0000000016 0.00001230 0.00000057 0.00004805 10 -1104.374284209522 -0.0000000000 0.00000987 0.00000044 0.00001136 11 -1104.374284209536 -0.0000000000 0.00000168 0.00000007 0.00000462 12 -1104.374284209536 0.0000000000 0.00000121 0.00000007 0.00000133 13 -1104.374284209537 -0.0000000000 0.00000033 0.00000002 0.00000068 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 13 iterations. Time: 8.14 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3742842095 a.u. Electronic Energy : -1729.8054813132 a.u. Nuclear Repulsion Energy : 625.4311971036 a.u. ------------------------------------ Gradient Norm : 0.0000003330 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34014 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28060 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26539 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.21) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25847 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 8 C 1p0 : -0.21) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19513 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06511 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.26) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.26) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00661 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.27) ( 7 C 2p0 : 0.39) ( 8 C 1p0 : -0.27) ( 8 C 2p0 : -0.39) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01856 a.u. ( 1 S 4s : 0.18) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.34) ( 2 S 4s : -0.18) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.34) ( 3 C 2s : -0.16) ( 3 C 3s : -0.35) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.35) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.36) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.53) ( 10 C 3s : -0.53) ( 11 H 2s : -0.37) ( 12 H 2s : 0.37) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02919 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.28) ( 3 C 2p-1: -0.24) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.28) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.15) ( 5 C 2p+1: 0.25) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.15) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 8 C 2p+1: -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.60) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.21) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05153 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.42) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.42) ( 7 C 1p0 : -0.31) ( 7 C 2p0 : -0.51) ( 8 C 1p0 : -0.31) ( 8 C 2p0 : -0.51) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.33) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.33) Ground State Dipole Moment ---------------------------- X : 0.000134 a.u. 0.000341 Debye Y : -0.000024 a.u. -0.000061 Debye Z : -0.019423 a.u. -0.049369 Debye Total : 0.019424 a.u. 0.049370 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241141 points generated in 0.14 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.55e-01 and 3.48e-01 Excitation 1 : 0.15494601 Residual Norm: 0.35451837 Excitation 2 : 0.19840050 Residual Norm: 0.34836601 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.67e-01 and 9.44e-02 Excitation 1 : 0.13041441 Residual Norm: 0.09436623 Excitation 2 : 0.18272262 Residual Norm: 0.26742135 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.55e-02 and 4.02e-02 Excitation 1 : 0.12848124 Residual Norm: 0.04021678 Excitation 2 : 0.17116463 Residual Norm: 0.07551204 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.92e-02 and 1.93e-02 Excitation 1 : 0.12812125 Residual Norm: 0.01929415 Excitation 2 : 0.17021046 Residual Norm: 0.02917342 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.21 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.41e-02 and 5.49e-03 Excitation 1 : 0.12805310 Residual Norm: 0.00548661 Excitation 2 : 0.16991015 Residual Norm: 0.01414419 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 6.39e-03 and 1.61e-03 Excitation 1 : 0.12804646 Residual Norm: 0.00161152 Excitation 2 : 0.16986484 Residual Norm: 0.00639450 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 3.47e-03 and 7.15e-04 Excitation 1 : 0.12804594 Residual Norm: 0.00071516 Excitation 2 : 0.16985298 Residual Norm: 0.00346513 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 3.05e-03 and 1.05e-04 Excitation 1 : 0.12804586 Residual Norm: 0.00010548 Excitation 2 : 0.16984701 Residual Norm: 0.00304660 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 1.74e-03 and 2.85e-05 Excitation 1 : 0.12804586 Residual Norm: 0.00002855 converged Excitation 2 : 0.16984340 Residual Norm: 0.00173577 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 1.77e-03 and 2.85e-05 Excitation 1 : 0.12804586 Residual Norm: 0.00002855 converged Excitation 2 : 0.16984019 Residual Norm: 0.00177012 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 7.07e-04 and 2.85e-05 Excitation 1 : 0.12804586 Residual Norm: 0.00002855 converged Excitation 2 : 0.16983902 Residual Norm: 0.00070673 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 2.28e-04 and 2.85e-05 Excitation 1 : 0.12804586 Residual Norm: 0.00002855 converged Excitation 2 : 0.16983888 Residual Norm: 0.00022818 * Info * Processing 1 Fock build... * Info * 22 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space * Info * 4.27 MB of memory used for subspace procedure on the master node * Info * 118.25 GB of memory available for the solver on the master node *** Iteration: 13 * Residuals (Max,Min): 7.17e-05 and 2.85e-05 Excitation 1 : 0.12804586 Residual Norm: 0.00002855 converged Excitation 2 : 0.16983887 Residual Norm: 0.00007172 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 13 iterations. Time: 15.84 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 2.282350 -0.181203 -0.000011 Excited State S2: 0.000277 0.000172 0.007423 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 2.334718 -0.165586 -0.000011 Excited State S2: 0.000263 0.000163 0.007236 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.004199 -0.033659 -0.000012 Excited State S2: 0.000001 -0.000007 -0.076429 One-Photon Absorption --------------------- Excited State S1: 0.12804586 a.u. 3.48431 eV Osc.Str. 0.4475 Excited State S2: 0.16983887 a.u. 4.62155 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.015377 a.u. 7.2495 [10**(-40) cgs] Excited State S2: Rot.Str. -0.000553 a.u. -0.2607 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 1.0001 Excited state 2 --------------- HOMO-1 -> LUMO -0.7662 HOMO -> LUMO+1 -0.5783 HOMO-3 -> LUMO -0.2573 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241141 points generated in 0.14 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.46 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.27 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.26 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.47e-02 and 8.47e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.70e-02 and 3.70e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.25 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.91e-03 and 5.91e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.25 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.96e-03 and 2.96e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.25 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.77e-04 and 8.77e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.58e-04 and 2.58e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.04e-05 and 7.04e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 9.04 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.97 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.656157571670 -1.494717173348 -0.035811531303 S -1.656212145357 1.494673426241 -0.035833165546 C 0.697284474423 0.022016808228 -0.083087160555 C -0.697307956797 -0.022054775956 -0.083079796654 C 1.572827516695 1.156691120265 -0.111335427081 C -1.572803638424 -1.156763288367 -0.111295792396 C 2.921882267575 0.799312233871 -0.087665160163 C -2.921809991482 -0.799204534814 -0.087617305714 C 3.137661486063 -0.583805222795 -0.047602066604 C -3.137791065352 0.583882053353 -0.047580447891 H 1.198149052194 2.179476459527 -0.169966594917 H -1.198162836176 -2.179566365802 -0.169903577628 H 3.743549989336 1.517597809237 -0.106546244482 H -3.743471519518 -1.517491977709 -0.106472526181 H 4.094500620231 -1.104540197976 -0.023302839919 H -4.094646965633 1.104592888596 -0.023287079597 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.001106693800 0.000066922766 0.000169639890 S 0.001095277582 -0.000093244078 0.000168820236 C -0.000511896717 -0.001476229126 0.000274864759 C 0.000502705207 0.001472385464 0.000275515943 C 0.000742213313 0.000479154598 -0.000034167354 C -0.000728137659 -0.000535416465 -0.000036422782 C 0.000078461796 0.000949939128 0.000149936787 C -0.000014602888 -0.000897655472 0.000150828077 C 0.001516853850 -0.000147884535 -0.000150469909 C -0.001582174350 0.000174688060 -0.000148767954 H 0.000265693239 -0.000063621944 -0.000382688645 H -0.000259442822 0.000059246952 -0.000382748701 H 0.000021018421 0.000054750821 -0.000078306055 H -0.000014351257 -0.000048413079 -0.000078080783 H 0.000036142343 -0.000021662095 0.000051941523 H -0.000041048035 0.000027045794 0.000052035865 *** Time spent in gradient calculation: 37.57 sec *** * Info * Energy : -1104.2462383536 a.u. * Info * Gradient : 2.326323e-03 a.u. (RMS) * Info * 2.995372e-03 a.u. (Max) * Info * Time : 61.73 sec * Info * Computing energy and gradient... 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: 625.9601481499 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 241125 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.04 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.378326012057 0.0000000000 0.09550860 0.00755610 0.00000000 2 -1104.374326942696 0.0039990694 0.00888336 0.00051400 0.03541623 3 -1104.374334547341 -0.0000076046 0.00804347 0.00041672 0.01478049 4 -1104.374341205956 -0.0000066586 0.00410534 0.00032167 0.00627636 5 -1104.374343281047 -0.0000020751 0.00165138 0.00012862 0.00236248 6 -1104.374343611662 -0.0000003306 0.00062146 0.00003112 0.00083522 7 -1104.374343661108 -0.0000000494 0.00011954 0.00000525 0.00027153 8 -1104.374343663038 -0.0000000019 0.00003157 0.00000125 0.00008648 9 -1104.374343663128 -0.0000000001 0.00002106 0.00000109 0.00002393 10 -1104.374343663192 -0.0000000001 0.00000539 0.00000027 0.00001125 11 -1104.374343663195 -0.0000000000 0.00000195 0.00000007 0.00000315 12 -1104.374343663197 -0.0000000000 0.00000036 0.00000002 0.00000104 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 12 iterations. Time: 7.97 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3743436632 a.u. Electronic Energy : -1730.3344918131 a.u. Nuclear Repulsion Energy : 625.9601481499 a.u. ------------------------------------ Gradient Norm : 0.0000003642 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34018 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28083 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26552 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25845 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19500 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06488 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.27) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.27) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00705 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01824 a.u. ( 1 S 4s : 0.18) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.34) ( 2 S 4s : -0.18) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.34) ( 3 C 2s : -0.16) ( 3 C 3s : -0.34) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.34) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.37) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.53) ( 10 C 3s : -0.53) ( 11 H 2s : -0.38) ( 12 H 2s : 0.38) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02943 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.28) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.28) ( 4 C 2p-1: 0.24) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.25) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.16) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 7 C 2p-1: -0.15) ( 8 C 2p+1: -0.19) ( 8 C 2p-1: 0.15) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.60) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.21) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05171 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.32) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : -0.32) ( 8 C 2p0 : -0.52) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000369 a.u. -0.000937 Debye Y : 0.000037 a.u. 0.000093 Debye Z : -0.008045 a.u. -0.020449 Debye Total : 0.008054 a.u. 0.020470 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241125 points generated in 0.13 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.18 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 3.48e-01 Excitation 1 : 0.15485750 Residual Norm: 0.35410942 Excitation 2 : 0.19855307 Residual Norm: 0.34837035 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.19 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.65e-01 and 9.41e-02 Excitation 1 : 0.13038598 Residual Norm: 0.09410784 Excitation 2 : 0.18254378 Residual Norm: 0.26470394 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.20 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.50e-02 and 4.01e-02 Excitation 1 : 0.12846715 Residual Norm: 0.04010105 Excitation 2 : 0.17126537 Residual Norm: 0.07504302 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.89e-02 and 1.92e-02 Excitation 1 : 0.12810952 Residual Norm: 0.01922182 Excitation 2 : 0.17032591 Residual Norm: 0.02893892 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.21 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.39e-02 and 5.47e-03 Excitation 1 : 0.12804200 Residual Norm: 0.00546670 Excitation 2 : 0.17003237 Residual Norm: 0.01386842 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 6.10e-03 and 1.60e-03 Excitation 1 : 0.12803542 Residual Norm: 0.00160125 Excitation 2 : 0.16999008 Residual Norm: 0.00610348 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 3.00e-03 and 7.11e-04 Excitation 1 : 0.12803491 Residual Norm: 0.00071057 Excitation 2 : 0.16998024 Residual Norm: 0.00299720 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 2.22e-03 and 1.04e-04 Excitation 1 : 0.12803483 Residual Norm: 0.00010426 Excitation 2 : 0.16997659 Residual Norm: 0.00221681 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 1.04e-03 and 2.76e-05 Excitation 1 : 0.12803483 Residual Norm: 0.00002764 converged Excitation 2 : 0.16997489 Residual Norm: 0.00103720 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 1.38e-03 and 2.76e-05 Excitation 1 : 0.12803483 Residual Norm: 0.00002764 converged Excitation 2 : 0.16997347 Residual Norm: 0.00137788 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 7.19e-04 and 2.76e-05 Excitation 1 : 0.12803483 Residual Norm: 0.00002764 converged Excitation 2 : 0.16997255 Residual Norm: 0.00071921 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 2.40e-04 and 2.76e-05 Excitation 1 : 0.12803483 Residual Norm: 0.00002763 converged Excitation 2 : 0.16997239 Residual Norm: 0.00023997 * Info * Processing 1 Fock build... * Info * 22 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space * Info * 4.27 MB of memory used for subspace procedure on the master node * Info * 118.25 GB of memory available for the solver on the master node *** Iteration: 13 * Residuals (Max,Min): 7.58e-05 and 2.76e-05 Excitation 1 : 0.12803483 Residual Norm: 0.00002763 converged Excitation 2 : 0.16997238 Residual Norm: 0.00007579 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 13 iterations. Time: 15.75 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 2.276349 -0.183891 -0.000002 Excited State S2: -0.000862 -0.000411 0.002512 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 2.331011 -0.167409 -0.000002 Excited State S2: -0.000828 -0.000394 0.002509 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.002547 -0.031645 -0.000106 Excited State S2: -0.000007 0.000013 -0.081323 One-Photon Absorption --------------------- Excited State S1: 0.12803483 a.u. 3.48401 eV Osc.Str. 0.4452 Excited State S2: 0.16997238 a.u. 4.62518 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.011235 a.u. 5.2965 [10**(-40) cgs] Excited State S2: Rot.Str. -0.000204 a.u. -0.0962 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 1.0000 Excited state 2 --------------- HOMO-1 -> LUMO -0.7755 HOMO -> LUMO+1 -0.5705 HOMO-3 -> LUMO -0.2495 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241125 points generated in 0.14 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.52 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.56e-02 and 8.56e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.72e-02 and 3.72e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.22 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.91e-03 and 5.91e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.87e-04 and 8.87e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.23 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.62e-04 and 2.62e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.24 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.11e-05 and 7.11e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 9.01 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.95 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.654274154061 -1.494749282442 -0.061372203490 S -1.654415381387 1.494991975049 -0.061410033394 C 0.696567054422 0.023956305162 -0.090437936226 C -0.696590304540 -0.023592805564 -0.090430602983 C 1.568889857907 1.159171253275 -0.101322863167 C -1.568953352896 -1.158794010683 -0.101271996286 C 2.917000714733 0.798135707238 -0.082432331133 C -2.917258076670 -0.798472525997 -0.082379685891 C 3.132885201601 -0.584300841270 -0.060615628197 C -3.132728266910 0.584029406876 -0.060613154691 H 1.192193570380 2.182409885375 -0.138522851247 H -1.192025220384 -2.181939568354 -0.138438380407 H 3.739949254560 1.515060367971 -0.088058716056 H -3.740132360064 -1.515500368422 -0.087974468017 H 4.090007761429 -1.104652472859 -0.042763188425 H -4.089861080115 1.104344958419 -0.042770286520 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000293372820 0.000264842781 0.000103184762 S 0.000322626573 -0.000195069557 0.000103640777 C 0.000037736127 -0.000283572893 0.000000912806 C 0.000008971563 0.000294422890 0.000001070129 C 0.000110589316 0.000668085600 0.000275278143 C -0.000151655927 -0.000494708658 0.000277719979 C -0.000751006699 -0.000689745857 0.000043462372 C 0.000561214168 0.000528028004 0.000043025047 C 0.000607455359 0.000215591581 -0.000142353501 C -0.000426972994 -0.000287875692 -0.000145021645 H -0.000061573232 0.000067497195 -0.000321036808 H 0.000043728096 -0.000052796882 -0.000320416239 H -0.000046870082 -0.000056969109 -0.000007567674 H 0.000026081953 0.000038836543 -0.000007791439 H -0.000048604008 -0.000099950237 0.000048103489 H 0.000061628638 0.000083388926 0.000047693797 *** Time spent in gradient calculation: 38.07 sec *** * Info * Energy : -1104.2463088356 a.u. * Info * Gradient : 1.151956e-03 a.u. (RMS) * Info * 1.370884e-03 a.u. (Max) * Info * Time : 62.06 sec * Info * Computing energy and gradient... 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: 625.9673108894 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 241122 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.374340255026 0.0000000000 0.09797073 0.00651841 0.00000000 2 -1104.374375980153 -0.0000357251 0.00936217 0.00052322 0.03796280 3 -1104.374383884871 -0.0000079047 0.00892532 0.00035488 0.01579487 4 -1104.374392323233 -0.0000084384 0.00415507 0.00029385 0.00644161 5 -1104.374394282185 -0.0000019590 0.00183102 0.00014396 0.00248329 6 -1104.374394680077 -0.0000003979 0.00075345 0.00004544 0.00095821 7 -1104.374394750598 -0.0000000705 0.00020218 0.00000965 0.00033747 8 -1104.374394755871 -0.0000000053 0.00006411 0.00000241 0.00011875 9 -1104.374394756430 -0.0000000006 0.00001938 0.00000094 0.00003689 10 -1104.374394756471 -0.0000000000 0.00001125 0.00000058 0.00001414 11 -1104.374394756488 -0.0000000000 0.00000188 0.00000007 0.00000547 12 -1104.374394756488 0.0000000000 0.00000079 0.00000003 0.00000130 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 12 iterations. Time: 8.17 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3743947565 a.u. Electronic Energy : -1730.3417056459 a.u. Nuclear Repulsion Energy : 625.9673108894 a.u. ------------------------------------ Gradient Norm : 0.0000007923 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34019 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28087 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26561 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.35) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25854 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19482 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06459 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.27) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.27) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00692 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01760 a.u. ( 1 S 4s : 0.17) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.61) ( 1 S 3p-1: 0.34) ( 2 S 4s : -0.17) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.34) ( 3 C 2s : -0.16) ( 3 C 3s : -0.35) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.34) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.37) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.54) ( 10 C 3s : -0.53) ( 11 H 2s : -0.38) ( 12 H 2s : 0.38) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02940 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.28) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.29) ( 4 C 2p-1: 0.25) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.16) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 8 C 2p+1: -0.19) ( 8 C 2p-1: 0.15) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.22) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05158 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.32) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : -0.32) ( 8 C 2p0 : -0.52) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : 0.001025 a.u. 0.002604 Debye Y : -0.000062 a.u. -0.000157 Debye Z : 0.003446 a.u. 0.008760 Debye Total : 0.003596 a.u. 0.009140 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241122 points generated in 0.21 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 117.80 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 3.48e-01 Excitation 1 : 0.15492085 Residual Norm: 0.35437948 Excitation 2 : 0.19891405 Residual Norm: 0.34837843 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 117.78 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.75e-01 and 9.41e-02 Excitation 1 : 0.13044291 Residual Norm: 0.09411085 Excitation 2 : 0.18368422 Residual Norm: 0.27495219 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 117.78 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.71e-02 and 4.03e-02 Excitation 1 : 0.12852567 Residual Norm: 0.04025122 Excitation 2 : 0.17143445 Residual Norm: 0.07711592 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 117.85 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.93e-02 and 1.92e-02 Excitation 1 : 0.12816433 Residual Norm: 0.01923648 Excitation 2 : 0.17045598 Residual Norm: 0.02929016 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.06 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.38e-02 and 5.47e-03 Excitation 1 : 0.12809671 Residual Norm: 0.00546856 Excitation 2 : 0.17016153 Residual Norm: 0.01377648 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.06 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.89e-03 and 1.61e-03 Excitation 1 : 0.12809012 Residual Norm: 0.00160681 Excitation 2 : 0.17012113 Residual Norm: 0.00588657 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.09 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.58e-03 and 7.10e-04 Excitation 1 : 0.12808961 Residual Norm: 0.00071017 Excitation 2 : 0.17011280 Residual Norm: 0.00257760 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.11 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.58e-03 and 1.03e-04 Excitation 1 : 0.12808953 Residual Norm: 0.00010325 Excitation 2 : 0.17011064 Residual Norm: 0.00157546 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.12 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 4.38e-04 and 2.71e-05 Excitation 1 : 0.12808953 Residual Norm: 0.00002705 converged Excitation 2 : 0.17011000 Residual Norm: 0.00043759 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 3.52e-04 and 2.71e-05 Excitation 1 : 0.12808953 Residual Norm: 0.00002705 converged Excitation 2 : 0.17010987 Residual Norm: 0.00035210 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.10 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 4.44e-04 and 2.71e-05 Excitation 1 : 0.12808953 Residual Norm: 0.00002705 converged Excitation 2 : 0.17010974 Residual Norm: 0.00044410 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.10 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 2.71e-04 and 2.71e-05 Excitation 1 : 0.12808953 Residual Norm: 0.00002705 converged Excitation 2 : 0.17010963 Residual Norm: 0.00027073 * Info * Processing 1 Fock build... * Info * 22 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space * Info * 4.27 MB of memory used for subspace procedure on the master node * Info * 118.08 GB of memory available for the solver on the master node *** Iteration: 13 * Residuals (Max,Min): 9.63e-05 and 2.70e-05 Excitation 1 : 0.12808953 Residual Norm: 0.00002701 converged Excitation 2 : 0.17010961 Residual Norm: 0.00009631 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 13 iterations. Time: 16.66 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: -2.273412 0.183135 0.000014 Excited State S2: -0.002402 -0.001011 0.002427 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: -2.329479 0.167246 0.000014 Excited State S2: -0.002313 -0.000978 0.002283 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.000595 0.028903 -0.000387 Excited State S2: -0.000016 0.000039 0.067101 One-Photon Absorption --------------------- Excited State S1: 0.12808953 a.u. 3.48549 eV Osc.Str. 0.4442 Excited State S2: 0.17010961 a.u. 4.62892 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.006219 a.u. 2.9320 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000153 a.u. 0.0722 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO -1.0000 Excited state 2 --------------- HOMO-1 -> LUMO 0.7664 HOMO -> LUMO+1 0.5827 HOMO-3 -> LUMO 0.2519 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241122 points generated in 0.13 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.45 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.10 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.23e-01 and 3.23e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.10 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.21e-02 and 8.21e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.10 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.60e-02 and 3.60e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.11 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.10 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.96e-03 and 2.96e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.11 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.87e-04 and 8.87e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.12 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.62e-04 and 2.62e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.15e-05 and 7.15e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.71 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.89 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.655121708695 -1.496392894111 -0.087786921525 S -1.654635938244 1.495722246158 -0.087758015693 C 0.696540690679 0.022914141676 -0.096309488851 C -0.696597132887 -0.024041299766 -0.096301306244 C 1.569824517870 1.156471693994 -0.090494543420 C -1.569820723420 -1.157607893097 -0.090472814427 C 2.919925839594 0.801828017778 -0.077634070612 C -2.919335440388 -0.800777704387 -0.077619221178 C 3.129279776762 -0.581602568873 -0.074855662995 C -3.129710041148 0.582493888719 -0.074822003511 H 1.190070670437 2.179101860794 -0.102951400364 H -1.190810074219 -2.180539749070 -0.102937063030 H 3.743177056491 1.518546572981 -0.070486308008 H -3.742876999701 -1.517111752799 -0.070468342626 H 4.086554221731 -1.101776242140 -0.065097106539 H -4.086901206936 1.102868097284 -0.065055361021 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S 0.000058358771 -0.000497805808 -0.000004311985 S -0.000126677317 0.000315202566 -0.000002909842 C -0.000210727370 0.000424697390 -0.000179443295 C 0.000053360780 -0.000443939942 -0.000180434870 C 0.000392823680 -0.001554534116 0.000451321846 C -0.000272584973 0.001041781154 0.000451605746 C 0.001493064270 0.000869270480 -0.000055883049 C -0.000957967652 -0.000404882675 -0.000060883432 C -0.002142859230 0.000957257867 -0.000090079401 C 0.001638515207 -0.000761640182 -0.000085429006 H -0.000002813200 -0.000128433602 -0.000200066408 H 0.000053200441 0.000083802341 -0.000201002538 H 0.000209977725 0.000103453064 0.000049363149 H -0.000150369546 -0.000053016353 0.000048963775 H -0.000172276302 0.000108596151 0.000028730498 H 0.000137062535 -0.000059857740 0.000029046090 *** Time spent in gradient calculation: 37.46 sec *** * Info * Energy : -1104.2463052284 a.u. * Info * Gradient : 2.457190e-03 a.u. (RMS) * Info * 3.291936e-03 a.u. (Max) * Info * Time : 62.48 sec * Info * Computing energy and gradient... 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: 625.8016648850 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 241123 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.373203007701 0.0000000000 0.02045249 0.00109679 0.00000000 2 -1104.374434373684 -0.0012313660 0.00401750 0.00025206 0.01133454 3 -1104.374432720524 0.0000016532 0.00569179 0.00034025 0.00424679 4 -1104.374436834740 -0.0000041142 0.00067918 0.00002624 0.00208403 5 -1104.374436864399 -0.0000000297 0.00051145 0.00002066 0.00056440 6 -1104.374436901553 -0.0000000372 0.00011253 0.00000494 0.00025065 7 -1104.374436902637 -0.0000000011 0.00007056 0.00000310 0.00007537 8 -1104.374436903350 -0.0000000007 0.00001941 0.00000097 0.00003739 9 -1104.374436903403 -0.0000000001 0.00000509 0.00000039 0.00001119 10 -1104.374436903405 -0.0000000000 0.00000329 0.00000023 0.00000340 11 -1104.374436903407 -0.0000000000 0.00000040 0.00000001 0.00000139 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 11 iterations. Time: 6.99 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3744369034 a.u. Electronic Energy : -1730.1761017884 a.u. Nuclear Repulsion Energy : 625.8016648850 a.u. ------------------------------------ Gradient Norm : 0.0000004023 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34002 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28089 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26552 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25845 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19500 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06479 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.27) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.27) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00698 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01780 a.u. ( 1 S 4s : 0.18) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.35) ( 2 S 4s : -0.18) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.35) ( 3 C 2s : -0.16) ( 3 C 3s : -0.34) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.34) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.37) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.53) ( 10 C 3s : -0.53) ( 11 H 2s : -0.38) ( 12 H 2s : 0.38) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02957 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.29) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.29) ( 4 C 2p-1: 0.25) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.16) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 7 C 2p-1: -0.15) ( 8 C 2p+1: -0.19) ( 8 C 2p-1: 0.15) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.21) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05157 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.32) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : -0.32) ( 8 C 2p0 : -0.52) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000019 a.u. -0.000048 Debye Y : -0.000018 a.u. -0.000046 Debye Z : 0.003758 a.u. 0.009552 Debye Total : 0.003758 a.u. 0.009552 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241123 points generated in 0.13 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 3.48e-01 Excitation 1 : 0.15492046 Residual Norm: 0.35413774 Excitation 2 : 0.19861066 Residual Norm: 0.34825454 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.66e-01 and 9.40e-02 Excitation 1 : 0.13044962 Residual Norm: 0.09400584 Excitation 2 : 0.18267934 Residual Norm: 0.26622046 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.53e-02 and 4.01e-02 Excitation 1 : 0.12853365 Residual Norm: 0.04009043 Excitation 2 : 0.17126099 Residual Norm: 0.07532509 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.15 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.90e-02 and 1.92e-02 Excitation 1 : 0.12817588 Residual Norm: 0.01922746 Excitation 2 : 0.17031781 Residual Norm: 0.02895222 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.14 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.37e-02 and 5.47e-03 Excitation 1 : 0.12810836 Residual Norm: 0.00547144 Excitation 2 : 0.17002623 Residual Norm: 0.01374584 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.14 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.92e-03 and 1.60e-03 Excitation 1 : 0.12810177 Residual Norm: 0.00160353 Excitation 2 : 0.16998560 Residual Norm: 0.00592128 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.15 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.68e-03 and 7.11e-04 Excitation 1 : 0.12810125 Residual Norm: 0.00071106 Excitation 2 : 0.16997701 Residual Norm: 0.00268466 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.63e-03 and 1.04e-04 Excitation 1 : 0.12810118 Residual Norm: 0.00010378 Excitation 2 : 0.16997466 Residual Norm: 0.00163374 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.12 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 4.23e-04 and 2.71e-05 Excitation 1 : 0.12810117 Residual Norm: 0.00002712 converged Excitation 2 : 0.16997401 Residual Norm: 0.00042319 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.12 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 2.31e-04 and 2.71e-05 Excitation 1 : 0.12810117 Residual Norm: 0.00002712 converged Excitation 2 : 0.16997393 Residual Norm: 0.00023087 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.12 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 2.76e-04 and 2.71e-05 Excitation 1 : 0.12810117 Residual Norm: 0.00002712 converged Excitation 2 : 0.16997388 Residual Norm: 0.00027552 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 2.13e-04 and 2.71e-05 Excitation 1 : 0.12810117 Residual Norm: 0.00002712 converged Excitation 2 : 0.16997382 Residual Norm: 0.00021298 * Info * Processing 1 Fock build... * Info * 22 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space * Info * 4.27 MB of memory used for subspace procedure on the master node * Info * 118.12 GB of memory available for the solver on the master node *** Iteration: 13 * Residuals (Max,Min): 7.61e-05 and 2.71e-05 Excitation 1 : 0.12810117 Residual Norm: 0.00002712 converged Excitation 2 : 0.16997381 Residual Norm: 0.00007612 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 13 iterations. Time: 16.11 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 2.275722 -0.185124 -0.000012 Excited State S2: 0.000071 -0.000026 0.002205 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 2.330474 -0.168425 -0.000013 Excited State S2: 0.000072 -0.000022 0.002128 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.000158 -0.028228 -0.000076 Excited State S2: 0.000000 0.000001 0.080746 One-Photon Absorption --------------------- Excited State S1: 0.12810117 a.u. 3.48581 eV Osc.Str. 0.4452 Excited State S2: 0.16997381 a.u. 4.62522 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.005123 a.u. 2.4154 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000172 a.u. 0.0810 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 1.0000 Excited state 2 --------------- HOMO-1 -> LUMO 0.7775 HOMO -> LUMO+1 0.5700 HOMO-3 -> LUMO 0.2469 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241123 points generated in 0.14 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.60 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.14 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.15 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.14 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.93e-04 and 8.93e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.64e-04 and 2.64e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.13 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.14e-05 and 7.14e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 9.02 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.93 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.656795330707 -1.495068376703 -0.088673194487 S -1.656935532619 1.495120081188 -0.088697426142 C 0.696858158947 0.024136591002 -0.094981278544 C -0.696867215075 -0.023998595588 -0.094970354844 C 1.569258222719 1.158714206372 -0.089462012253 C -1.569236514581 -1.158596311124 -0.089399825528 C 2.918320662723 0.799655759138 -0.078156553172 C -2.918344868626 -0.799709775930 -0.078104149468 C 3.133424863210 -0.583376061235 -0.076366266343 C -3.133498307815 0.583314050979 -0.076349263066 H 1.191055698975 2.181976035457 -0.098215449968 H -1.190955877068 -2.181826936301 -0.098134644506 H 3.741019046061 1.516857116090 -0.071323104121 H -3.740986938387 -1.516976720542 -0.071237750372 H 4.091390038469 -1.102586177506 -0.068420970875 H -4.091494548327 1.102465292691 -0.068407064240 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S 0.000233354560 0.000070141815 -0.000020360736 S -0.000236186769 -0.000072141852 -0.000020315209 C 0.000252826335 0.000208636327 -0.000131283377 C -0.000233041535 -0.000212426285 -0.000131935406 C -0.000030248117 0.000069627584 0.000311593272 C 0.000024896753 -0.000040509644 0.000313440888 C -0.000013499811 -0.000162424539 -0.000047579262 C -0.000006022662 0.000140942001 -0.000049146714 C -0.000144936642 -0.000064451580 -0.000028850597 C 0.000156820749 0.000062679643 -0.000028504784 H -0.000088553151 -0.000019516088 -0.000139263819 H 0.000086871195 0.000023215938 -0.000139560506 H 0.000019365509 -0.000039123714 0.000037987693 H -0.000022066870 0.000037994739 0.000038302728 H 0.000013883236 -0.000017070971 0.000017041614 H -0.000013462139 0.000014438482 0.000017124377 *** Time spent in gradient calculation: 37.83 sec *** * Info * Energy : -1104.2463357296 a.u. * Info * Gradient : 4.952878e-04 a.u. (RMS) * Info * 5.407818e-04 a.u. (Max) * Info * Time : 61.11 sec * Info * Computing energy and gradient... 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: 625.8059921730 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 241102 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.374238777123 0.0000000000 0.01586029 0.00104193 0.00000000 2 -1104.374403171447 -0.0001643943 0.00130552 0.00006819 0.00529330 3 -1104.374402859647 0.0000003118 0.00218048 0.00017352 0.00190746 4 -1104.374403493356 -0.0000006337 0.00049087 0.00003870 0.00102568 5 -1104.374403525253 -0.0000000319 0.00013947 0.00000839 0.00032329 6 -1104.374403527175 -0.0000000019 0.00008284 0.00000380 0.00010011 7 -1104.374403528077 -0.0000000009 0.00001389 0.00000048 0.00003794 8 -1104.374403528098 -0.0000000000 0.00000578 0.00000025 0.00000972 9 -1104.374403528102 -0.0000000000 0.00000227 0.00000012 0.00000348 10 -1104.374403528102 -0.0000000000 0.00000077 0.00000004 0.00000146 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 10 iterations. Time: 6.57 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3744035281 a.u. Electronic Energy : -1730.1803957011 a.u. Nuclear Repulsion Energy : 625.8059921730 a.u. ------------------------------------ Gradient Norm : 0.0000007672 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34005 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28089 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26552 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25845 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19498 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06483 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.27) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.27) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00698 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01782 a.u. ( 1 S 4s : 0.18) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.34) ( 2 S 4s : -0.18) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.35) ( 3 C 2s : -0.16) ( 3 C 3s : -0.34) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.34) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.37) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.53) ( 10 C 3s : -0.53) ( 11 H 2s : -0.38) ( 12 H 2s : 0.38) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02953 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.29) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.29) ( 4 C 2p-1: 0.25) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.25) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.16) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 7 C 2p-1: -0.15) ( 8 C 2p+1: -0.19) ( 8 C 2p-1: 0.15) ( 9 C 2s : -0.17) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.60) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.21) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05158 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.32) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : -0.32) ( 8 C 2p0 : -0.52) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000100 a.u. -0.000254 Debye Y : 0.000033 a.u. 0.000084 Debye Z : 0.002118 a.u. 0.005384 Debye Total : 0.002121 a.u. 0.005391 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241102 points generated in 0.12 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 117.95 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 3.48e-01 Excitation 1 : 0.15489604 Residual Norm: 0.35416464 Excitation 2 : 0.19858215 Residual Norm: 0.34825219 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.66e-01 and 9.41e-02 Excitation 1 : 0.13041614 Residual Norm: 0.09405577 Excitation 2 : 0.18267150 Residual Norm: 0.26630742 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 117.95 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.53e-02 and 4.01e-02 Excitation 1 : 0.12849811 Residual Norm: 0.04010752 Excitation 2 : 0.17124229 Residual Norm: 0.07532120 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.90e-02 and 1.92e-02 Excitation 1 : 0.12814005 Residual Norm: 0.01923138 Excitation 2 : 0.17029906 Residual Norm: 0.02896092 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.38e-02 and 5.47e-03 Excitation 1 : 0.12807250 Residual Norm: 0.00547133 Excitation 2 : 0.17000736 Residual Norm: 0.01375887 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 117.95 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.94e-03 and 1.60e-03 Excitation 1 : 0.12806591 Residual Norm: 0.00160313 Excitation 2 : 0.16996659 Residual Norm: 0.00593564 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 117.95 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.70e-03 and 7.11e-04 Excitation 1 : 0.12806539 Residual Norm: 0.00071086 Excitation 2 : 0.16995793 Residual Norm: 0.00270085 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.65e-03 and 1.04e-04 Excitation 1 : 0.12806532 Residual Norm: 0.00010374 Excitation 2 : 0.16995555 Residual Norm: 0.00165093 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 4.34e-04 and 2.71e-05 Excitation 1 : 0.12806531 Residual Norm: 0.00002710 converged Excitation 2 : 0.16995488 Residual Norm: 0.00043396 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 2.64e-04 and 2.71e-05 Excitation 1 : 0.12806531 Residual Norm: 0.00002710 converged Excitation 2 : 0.16995478 Residual Norm: 0.00026416 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 3.24e-04 and 2.71e-05 Excitation 1 : 0.12806531 Residual Norm: 0.00002710 converged Excitation 2 : 0.16995471 Residual Norm: 0.00032355 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 2.21e-04 and 2.71e-05 Excitation 1 : 0.12806531 Residual Norm: 0.00002710 converged Excitation 2 : 0.16995465 Residual Norm: 0.00022149 * Info * Processing 1 Fock build... * Info * 22 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space * Info * 4.27 MB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 13 * Residuals (Max,Min): 7.62e-05 and 2.71e-05 Excitation 1 : 0.12806531 Residual Norm: 0.00002710 converged Excitation 2 : 0.16995463 Residual Norm: 0.00007620 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 13 iterations. Time: 15.61 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 2.276625 -0.184604 -0.000005 Excited State S2: -0.000208 -0.000157 -0.001248 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 2.331404 -0.168002 -0.000005 Excited State S2: -0.000197 -0.000147 -0.001266 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.000045 -0.027601 0.000037 Excited State S2: -0.000002 0.000003 -0.080558 One-Photon Absorption --------------------- Excited State S1: 0.12806531 a.u. 3.48483 eV Osc.Str. 0.4454 Excited State S2: 0.16995463 a.u. 4.62470 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.004533 a.u. 2.1371 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000102 a.u. 0.0481 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 1.0000 Excited state 2 --------------- HOMO-1 -> LUMO -0.7772 HOMO -> LUMO+1 -0.5700 HOMO-3 -> LUMO -0.2475 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241102 points generated in 0.12 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.59 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 117.98 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.92e-04 and 8.92e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 117.98 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.13e-05 and 7.13e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.91 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.92 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.656739122060 -1.495019540072 -0.084872539965 S -1.656687776868 1.495064148875 -0.084901942316 C 0.696679756996 0.023893466817 -0.091949432016 C -0.696721442350 -0.023893592649 -0.091943501537 C 1.568991678720 1.158645792864 -0.089544187957 C -1.569075559010 -1.158620207147 -0.089502273523 C 2.918077680639 0.800096990448 -0.079751130887 C -2.918177290381 -0.800129574426 -0.079707089263 C 3.133648161123 -0.582931708389 -0.076264098654 C -3.133565353778 0.582926923817 -0.076259257747 H 1.191188511311 2.182049427148 -0.097924559583 H -1.191275825621 -2.182024745321 -0.097864512316 H 3.740327089946 1.517830590430 -0.075672438028 H -3.740457804945 -1.517831067290 -0.075599482517 H 4.091705139817 -1.101944908732 -0.069453092974 H -4.091594623610 1.101986463706 -0.069454255859 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S 0.000062642433 0.000021181773 -0.000004348714 S -0.000051085851 0.000001855905 -0.000004373318 C -0.000049836929 0.000058011340 -0.000066923290 C 0.000044006076 -0.000051102738 -0.000066635612 C -0.000006537593 0.000026684728 0.000151422376 C -0.000001466391 0.000001013099 0.000151535795 C -0.000067282165 -0.000040379136 -0.000009661073 C 0.000026224788 0.000010520379 -0.000009374253 C 0.000012922840 -0.000066746642 -0.000007182949 C 0.000034155454 0.000045150030 -0.000007795439 H -0.000021386268 -0.000003960968 -0.000088703449 H 0.000017255188 0.000005182787 -0.000088886273 H -0.000002780848 -0.000015340969 0.000019378995 H -0.000000858528 0.000010835918 0.000019545507 H 0.000009767735 -0.000001762428 0.000005540289 H -0.000005751840 -0.000001151990 0.000005534486 *** Time spent in gradient calculation: 38.27 sec *** * Info * Energy : -1104.2463382132 a.u. * Info * Gradient : 1.879240e-04 a.u. (RMS) * Info * 2.678254e-04 a.u. (Max) * Info * Time : 60.61 sec * Info * Computing energy and gradient... 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: 625.7928788369 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 241102 points generated in 0.11 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.374257635936 0.0000000000 0.02147778 0.00159240 0.00000000 2 -1104.374408720907 -0.0001510850 0.00164563 0.00008959 0.00722434 3 -1104.374409164046 -0.0000004431 0.00115582 0.00006542 0.00301544 4 -1104.374409210408 -0.0000000464 0.00099709 0.00008295 0.00116352 5 -1104.374409347280 -0.0000001369 0.00017714 0.00001337 0.00046117 6 -1104.374409350667 -0.0000000034 0.00010066 0.00000381 0.00013366 7 -1104.374409351949 -0.0000000013 0.00002334 0.00000092 0.00004866 8 -1104.374409352014 -0.0000000001 0.00000779 0.00000045 0.00001401 9 -1104.374409352022 -0.0000000000 0.00000368 0.00000021 0.00000502 10 -1104.374409352024 -0.0000000000 0.00000085 0.00000003 0.00000195 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 10 iterations. Time: 6.43 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3744093520 a.u. Electronic Energy : -1730.1672881889 a.u. Nuclear Repulsion Energy : 625.7928788369 a.u. ------------------------------------ Gradient Norm : 0.0000008517 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34007 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28088 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26552 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25845 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19499 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06484 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.27) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.27) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00697 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01783 a.u. ( 1 S 4s : 0.18) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.34) ( 2 S 4s : -0.18) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.34) ( 3 C 2s : -0.16) ( 3 C 3s : -0.34) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.34) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.37) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.53) ( 10 C 3s : -0.53) ( 11 H 2s : -0.38) ( 12 H 2s : 0.38) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02950 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.29) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.29) ( 4 C 2p-1: 0.25) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.25) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.16) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 7 C 2p-1: -0.15) ( 8 C 2p+1: -0.19) ( 8 C 2p-1: 0.15) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.21) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05158 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.32) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : -0.32) ( 8 C 2p0 : -0.52) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000232 a.u. 0.000589 Debye Y : -0.000054 a.u. -0.000138 Debye Z : 0.001256 a.u. 0.003193 Debye Total : 0.001279 a.u. 0.003250 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241102 points generated in 0.12 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 117.98 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 3.48e-01 Excitation 1 : 0.15490403 Residual Norm: 0.35419280 Excitation 2 : 0.19857901 Residual Norm: 0.34825603 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.66e-01 and 9.41e-02 Excitation 1 : 0.13042165 Residual Norm: 0.09408165 Excitation 2 : 0.18268039 Residual Norm: 0.26636288 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.53e-02 and 4.01e-02 Excitation 1 : 0.12850260 Residual Norm: 0.04011807 Excitation 2 : 0.17124483 Residual Norm: 0.07532426 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 117.98 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.90e-02 and 1.92e-02 Excitation 1 : 0.12814432 Residual Norm: 0.01923655 Excitation 2 : 0.17030145 Residual Norm: 0.02896546 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.01 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.38e-02 and 5.47e-03 Excitation 1 : 0.12807672 Residual Norm: 0.00547195 Excitation 2 : 0.17000971 Residual Norm: 0.01376387 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.94e-03 and 1.60e-03 Excitation 1 : 0.12807013 Residual Norm: 0.00160351 Excitation 2 : 0.16996890 Residual Norm: 0.00593766 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.70e-03 and 7.11e-04 Excitation 1 : 0.12806962 Residual Norm: 0.00071091 Excitation 2 : 0.16996026 Residual Norm: 0.00269791 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.63e-03 and 1.04e-04 Excitation 1 : 0.12806954 Residual Norm: 0.00010370 Excitation 2 : 0.16995791 Residual Norm: 0.00163134 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 4.07e-04 and 2.71e-05 Excitation 1 : 0.12806954 Residual Norm: 0.00002706 converged Excitation 2 : 0.16995728 Residual Norm: 0.00040720 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 1.57e-04 and 2.71e-05 Excitation 1 : 0.12806954 Residual Norm: 0.00002706 converged Excitation 2 : 0.16995722 Residual Norm: 0.00015700 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 1.29e-04 and 2.71e-05 Excitation 1 : 0.12806954 Residual Norm: 0.00002706 converged Excitation 2 : 0.16995720 Residual Norm: 0.00012920 * Info * Processing 1 Fock build... * Info * 21 gerade trial vectors in reduced space * Info * 21 ungerade trial vectors in reduced space * Info * 4.09 MB of memory used for subspace procedure on the master node * Info * 118.01 GB of memory available for the solver on the master node *** Iteration: 12 * Residuals (Max,Min): 1.59e-04 and 2.71e-05 Excitation 1 : 0.12806954 Residual Norm: 0.00002706 converged Excitation 2 : 0.16995718 Residual Norm: 0.00015909 * Info * Processing 1 Fock build... * Info * 22 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space * Info * 4.27 MB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 13 * Residuals (Max,Min): 7.20e-05 and 2.71e-05 Excitation 1 : 0.12806954 Residual Norm: 0.00002706 converged Excitation 2 : 0.16995717 Residual Norm: 0.00007202 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 13 iterations. Time: 16.30 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 2.277047 -0.183697 -0.000012 Excited State S2: 0.000493 0.000328 -0.000497 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 2.331777 -0.167138 -0.000012 Excited State S2: 0.000468 0.000310 -0.000591 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.000823 -0.025757 -0.000044 Excited State S2: 0.000004 -0.000008 -0.080565 One-Photon Absorption --------------------- Excited State S1: 0.12806954 a.u. 3.48495 eV Osc.Str. 0.4456 Excited State S2: 0.16995717 a.u. 4.62477 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.002386 a.u. 1.1249 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000048 a.u. 0.0225 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 1.0000 Excited state 2 --------------- HOMO-1 -> LUMO -0.7772 HOMO -> LUMO+1 -0.5699 HOMO-3 -> LUMO -0.2479 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241102 points generated in 0.13 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.52 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.01 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 117.98 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.91e-04 and 8.91e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.01 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.13e-05 and 7.13e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 9.29 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.97 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.657087650999 -1.494585874948 -0.083634676007 S -1.657209585846 1.494503927838 -0.083655477780 C 0.696701724423 0.024002592656 -0.087664494029 C -0.696701142571 -0.024035961232 -0.087655484541 C 1.568750369865 1.159005063462 -0.086980190064 C -1.568674031508 -1.159083589380 -0.086931184719 C 2.918044890588 0.801206563728 -0.081556330913 C -2.917908005182 -0.801057046796 -0.081495375316 C 3.133856151263 -0.581805446201 -0.079277193728 C -3.134084603569 0.581899078166 -0.079251342135 H 1.191000325599 2.182450776222 -0.090359630384 H -1.190961885245 -2.182546175366 -0.090288312462 H 3.739895244146 1.519417521501 -0.079755748853 H -3.739723469683 -1.519299141512 -0.079665591239 H 4.092040241360 -1.100584885666 -0.076072335134 H -4.092310289600 1.100613221109 -0.076048832529 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000044640490 -0.000051966443 0.000003207823 S 0.000021368753 0.000002348624 0.000003163891 C -0.000057896065 -0.000015245218 -0.000013334210 C 0.000057684628 0.000002988893 -0.000013144547 C -0.000015020877 -0.000060794358 -0.000019949026 C 0.000036100767 -0.000016378887 -0.000020527736 C 0.000030951849 0.000069300403 0.000020959004 C 0.000069075957 0.000008719073 0.000021248812 C 0.000000068740 -0.000010928935 0.000024608586 C -0.000108358782 0.000058566062 0.000024880879 H 0.000033663252 0.000005760460 -0.000005641247 H -0.000023731613 -0.000010590085 -0.000005686896 H -0.000006066231 0.000010378925 0.000000442904 H 0.000015672808 0.000000057162 0.000000334917 H -0.000001347204 0.000011904883 -0.000010529346 H -0.000007500016 -0.000004110980 -0.000010520811 *** Time spent in gradient calculation: 37.90 sec *** * Info * Energy : -1104.2463398155 a.u. * Info * Gradient : 1.284637e-04 a.u. (RMS) * Info * 1.736830e-04 a.u. (Max) * Info * Time : 60.79 sec * Info * Computing energy and gradient... 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: 625.7895945673 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 241093 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-S1_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 -1104.374418647206 0.0000000000 0.01774601 0.00129403 0.00000000 2 -1104.374418544555 0.0000001027 0.00142009 0.00007379 0.00602699 3 -1104.374418832492 -0.0000002879 0.00113140 0.00004968 0.00256230 4 -1104.374418960417 -0.0000001279 0.00055896 0.00002688 0.00089478 5 -1104.374418995590 -0.0000000352 0.00022647 0.00001403 0.00031701 6 -1104.374419001289 -0.0000000057 0.00012538 0.00000647 0.00015562 7 -1104.374419003643 -0.0000000024 0.00002255 0.00000133 0.00006056 8 -1104.374419003697 -0.0000000001 0.00001094 0.00000078 0.00001523 9 -1104.374419003711 -0.0000000000 0.00000302 0.00000019 0.00000562 10 -1104.374419003714 -0.0000000000 0.00000106 0.00000005 0.00000182 11 -1104.374419003714 0.0000000000 0.00000043 0.00000002 0.00000066 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 11 iterations. Time: 6.73 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3744190037 a.u. Electronic Energy : -1730.1640135710 a.u. Nuclear Repulsion Energy : 625.7895945673 a.u. ------------------------------------ Gradient Norm : 0.0000004306 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34007 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28087 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26552 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25845 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19499 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06483 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.27) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.27) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00697 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01784 a.u. ( 1 S 4s : 0.18) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.34) ( 2 S 4s : -0.18) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.61) ( 2 S 3p-1: 0.34) ( 3 C 2s : -0.16) ( 3 C 3s : -0.34) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.35) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.37) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.53) ( 10 C 3s : -0.53) ( 11 H 2s : -0.38) ( 12 H 2s : 0.38) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02949 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.29) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.29) ( 4 C 2p-1: 0.25) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.16) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 7 C 2p-1: -0.15) ( 8 C 2p+1: -0.19) ( 8 C 2p-1: 0.15) ( 9 C 2s : -0.17) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.60) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.21) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05157 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.32) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : -0.32) ( 8 C 2p0 : -0.52) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000651 a.u. -0.001654 Debye Y : 0.000095 a.u. 0.000242 Debye Z : 0.000697 a.u. 0.001772 Debye Total : 0.000958 a.u. 0.002436 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241093 points generated in 0.13 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 3.48e-01 Excitation 1 : 0.15491394 Residual Norm: 0.35421125 Excitation 2 : 0.19859250 Residual Norm: 0.34826630 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.67e-01 and 9.41e-02 Excitation 1 : 0.13043177 Residual Norm: 0.09409031 Excitation 2 : 0.18271667 Residual Norm: 0.26663588 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 117.98 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.54e-02 and 4.01e-02 Excitation 1 : 0.12851252 Residual Norm: 0.04012796 Excitation 2 : 0.17125600 Residual Norm: 0.07538376 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.90e-02 and 1.92e-02 Excitation 1 : 0.12815402 Residual Norm: 0.01923938 Excitation 2 : 0.17031144 Residual Norm: 0.02897617 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.38e-02 and 5.47e-03 Excitation 1 : 0.12808640 Residual Norm: 0.00547226 Excitation 2 : 0.17001958 Residual Norm: 0.01376559 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.94e-03 and 1.60e-03 Excitation 1 : 0.12807981 Residual Norm: 0.00160392 Excitation 2 : 0.16997878 Residual Norm: 0.00593590 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.69e-03 and 7.11e-04 Excitation 1 : 0.12807929 Residual Norm: 0.00071097 Excitation 2 : 0.16997015 Residual Norm: 0.00269245 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 117.93 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.62e-03 and 1.04e-04 Excitation 1 : 0.12807922 Residual Norm: 0.00010367 Excitation 2 : 0.16996783 Residual Norm: 0.00162129 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 117.97 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 3.97e-04 and 2.70e-05 Excitation 1 : 0.12807921 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996721 Residual Norm: 0.00039730 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 1.21e-04 and 2.70e-05 Excitation 1 : 0.12807921 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996716 Residual Norm: 0.00012067 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 117.95 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 3.01e-05 and 2.70e-05 Excitation 1 : 0.12807921 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996716 Residual Norm: 0.00003005 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 11 iterations. Time: 13.71 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: -2.277066 0.182754 0.000001 Excited State S2: 0.001490 0.000766 0.000121 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: -2.331795 0.166217 0.000002 Excited State S2: 0.001426 0.000733 0.000210 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.001472 0.024157 0.000080 Excited State S2: 0.000010 -0.000018 0.080318 One-Photon Absorption --------------------- Excited State S1: 0.12807921 a.u. 3.48521 eV Osc.Str. 0.4456 Excited State S2: 0.16996716 a.u. 4.62504 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.000582 a.u. 0.2746 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000017 a.u. 0.0080 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO -1.0000 Excited state 2 --------------- HOMO-1 -> LUMO 0.7770 HOMO -> LUMO+1 0.5700 HOMO-3 -> LUMO 0.2482 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241093 points generated in 0.14 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.37 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 117.94 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 117.95 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.41e-02 and 8.41e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 117.96 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.91e-04 and 8.91e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.16e-05 and 7.16e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.29 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.84 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.657611415015 -1.493773364637 -0.083548978993 S -1.657682352392 1.494145628791 -0.083603207549 C 0.696701180115 0.024482203395 -0.084517293112 C -0.696747081822 -0.024016850524 -0.084514182866 C 1.568333038161 1.159807208106 -0.084349976403 C -1.568500517403 -1.159279463305 -0.084298569246 C 2.917646122203 0.801952435930 -0.082692271192 C -2.918097095941 -0.802479430653 -0.082645356062 C 3.134324074759 -0.580902725302 -0.082122525791 C -3.133941284858 0.580506569682 -0.082129615931 H 1.190385722999 2.183189521996 -0.084024301498 H -1.190247046103 -2.182536243739 -0.083930688461 H 3.739291330017 1.520390935751 -0.082167180693 H -3.739688222954 -1.521009393750 -0.082089159472 H 4.092659268028 -1.099432651600 -0.081684248741 H -4.092250065295 1.099054598565 -0.081706474830 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000017183953 0.000028026390 0.000003138075 S 0.000071971772 0.000101490693 0.000002953264 C 0.000001186833 0.000000728115 0.000005904075 C 0.000054654541 0.000022114904 0.000006005144 C -0.000052439719 0.000076820907 -0.000074601245 C -0.000015940326 0.000200936433 -0.000074962662 C -0.000105741963 -0.000074901126 0.000024881950 C -0.000211584583 -0.000189582667 0.000025424378 C 0.000158597621 -0.000054058213 0.000031193713 C 0.000156871162 -0.000074876651 0.000031020786 H 0.000018798743 0.000014081473 0.000031196307 H -0.000049197312 0.000007476853 0.000031395662 H -0.000018407076 -0.000005517971 -0.000007405818 H -0.000015144460 -0.000025861284 -0.000007510813 H 0.000009089967 -0.000007082695 -0.000014374094 H 0.000014404809 -0.000019788239 -0.000014431350 *** Time spent in gradient calculation: 36.27 sec *** * Info * Energy : -1104.2463397896 a.u. * Info * Gradient : 2.869955e-04 a.u. (RMS) * Info * 3.475788e-04 a.u. (Max) * Info * Time : 56.89 sec * Info * Computing energy and gradient... 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: 625.7967774360 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 241095 points generated in 0.15 sec. * Info * Restarting from checkpoint file: bithio-S1_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 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.374510652156 0.0000000000 0.00712516 0.00047702 0.00000000 2 -1104.374421597258 0.0000890549 0.00068545 0.00003310 0.00254251 3 -1104.374421578066 0.0000000192 0.00090898 0.00004606 0.00103923 4 -1104.374421682298 -0.0000001042 0.00021734 0.00001184 0.00044697 5 -1104.374421686173 -0.0000000039 0.00014870 0.00000839 0.00018042 6 -1104.374421689540 -0.0000000034 0.00002936 0.00000117 0.00007520 7 -1104.374421689635 -0.0000000001 0.00001442 0.00000108 0.00002011 8 -1104.374421689663 -0.0000000000 0.00000459 0.00000033 0.00000779 9 -1104.374421689665 -0.0000000000 0.00000130 0.00000006 0.00000252 10 -1104.374421689666 -0.0000000000 0.00000051 0.00000002 0.00000074 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 10 iterations. Time: 6.12 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3744216897 a.u. Electronic Energy : -1730.1711991257 a.u. Nuclear Repulsion Energy : 625.7967774360 a.u. ------------------------------------ Gradient Norm : 0.0000005062 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34007 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28088 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26552 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25845 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19499 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06483 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.27) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.27) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00698 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01785 a.u. ( 1 S 4s : 0.18) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.34) ( 2 S 4s : -0.18) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.34) ( 3 C 2s : -0.16) ( 3 C 3s : -0.34) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.34) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.37) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.53) ( 10 C 3s : -0.53) ( 11 H 2s : -0.38) ( 12 H 2s : 0.38) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02950 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.29) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.29) ( 4 C 2p-1: 0.25) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.16) ( 6 C 2p+1: -0.25) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 7 C 2p-1: -0.15) ( 8 C 2p+1: -0.19) ( 8 C 2p-1: 0.15) ( 9 C 2s : -0.17) ( 9 C 3s : -0.61) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.60) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.21) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05158 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.32) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : -0.32) ( 8 C 2p0 : -0.52) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : -0.000006 a.u. -0.000014 Debye Y : 0.000069 a.u. 0.000176 Debye Z : 0.000361 a.u. 0.000917 Debye Total : 0.000368 a.u. 0.000934 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241095 points generated in 0.13 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.04 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 3.48e-01 Excitation 1 : 0.15491425 Residual Norm: 0.35419985 Excitation 2 : 0.19859215 Residual Norm: 0.34827054 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.04 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.66e-01 and 9.41e-02 Excitation 1 : 0.13043357 Residual Norm: 0.09408294 Excitation 2 : 0.18269777 Residual Norm: 0.26643008 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.05 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.53e-02 and 4.01e-02 Excitation 1 : 0.12851466 Residual Norm: 0.04012400 Excitation 2 : 0.17125712 Residual Norm: 0.07534760 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.05 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.90e-02 and 1.92e-02 Excitation 1 : 0.12815626 Residual Norm: 0.01923795 Excitation 2 : 0.17031332 Residual Norm: 0.02896709 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.06 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.38e-02 and 5.47e-03 Excitation 1 : 0.12808865 Residual Norm: 0.00547195 Excitation 2 : 0.17002154 Residual Norm: 0.01376280 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.07 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.94e-03 and 1.60e-03 Excitation 1 : 0.12808206 Residual Norm: 0.00160368 Excitation 2 : 0.16998076 Residual Norm: 0.00593545 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.07 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.69e-03 and 7.11e-04 Excitation 1 : 0.12808154 Residual Norm: 0.00071093 Excitation 2 : 0.16997213 Residual Norm: 0.00269382 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.06 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.62e-03 and 1.04e-04 Excitation 1 : 0.12808147 Residual Norm: 0.00010367 Excitation 2 : 0.16996979 Residual Norm: 0.00162226 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 118.06 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 3.98e-04 and 2.70e-05 Excitation 1 : 0.12808146 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996918 Residual Norm: 0.00039756 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 118.06 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 1.21e-04 and 2.70e-05 Excitation 1 : 0.12808146 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996913 Residual Norm: 0.00012095 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 118.06 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 3.07e-05 and 2.70e-05 Excitation 1 : 0.12808146 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996913 Residual Norm: 0.00003067 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 11 iterations. Time: 13.85 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 2.277014 -0.182333 -0.000002 Excited State S2: 0.000091 -0.000165 -0.000058 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 2.331737 -0.165759 -0.000002 Excited State S2: 0.000099 -0.000147 -0.000111 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.001696 -0.023532 0.000218 Excited State S2: -0.000002 -0.000002 -0.080623 One-Photon Absorption --------------------- Excited State S1: 0.12808146 a.u. 3.48527 eV Osc.Str. 0.4456 Excited State S2: 0.16996913 a.u. 4.62510 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. -0.000055 a.u. -0.0258 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000009 a.u. 0.0042 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 1.0000 Excited state 2 --------------- HOMO-1 -> LUMO -0.7773 HOMO -> LUMO+1 -0.5697 HOMO-3 -> LUMO -0.2480 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241095 points generated in 0.13 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.41 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 118.03 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 118.03 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 118.03 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.03 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.03 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.91e-04 and 8.91e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.03 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.03 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.12e-05 and 7.12e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.41 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.90 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.658112884003 -1.493612260427 -0.083570498339 S -1.657782797257 1.493529686553 -0.083592326590 C 0.696683416510 0.024269961395 -0.083372521988 C -0.696763475601 -0.024608242656 -0.083370911881 C 1.568054651522 1.159816655121 -0.083225294942 C -1.568238955646 -1.160084193729 -0.083200203680 C 2.917607695735 0.802810210013 -0.083042808454 C -2.917672630405 -0.802638090018 -0.083018614062 C 3.134317645705 -0.580019656890 -0.083206032560 C -3.134150805758 0.580225792859 -0.083206392223 H 1.189507187046 2.182970248341 -0.082108289881 H -1.189907301832 -2.183323309644 -0.082060890576 H 3.739081764205 1.521459459398 -0.082906080956 H -3.739315556316 -1.521090625311 -0.082866278187 H 4.092771148062 -1.098327430174 -0.083590656806 H -4.092503929624 1.098718539742 -0.083596833665 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000010749912 0.000000766747 0.000001059830 S 0.000024015906 0.000014295090 0.000001123756 C -0.000033256280 0.000003439244 0.000004544117 C -0.000026307923 0.000010302021 0.000004390415 C -0.000011986797 -0.000042633681 -0.000052420604 C 0.000021220836 -0.000020478661 -0.000052644815 C 0.000032436047 0.000021402891 0.000016088234 C 0.000000773838 0.000022951422 0.000016232376 C 0.000007659447 0.000006069740 0.000020966128 C -0.000013901848 -0.000013675923 0.000020944054 H 0.000015210330 -0.000002531168 0.000026419902 H -0.000012978400 -0.000006392493 0.000026573445 H 0.000002947748 0.000001584999 -0.000006550041 H 0.000003264059 -0.000000349127 -0.000006605750 H -0.000000706275 -0.000001642222 -0.000010087611 H 0.000002348288 0.000006854361 -0.000010083868 *** Time spent in gradient calculation: 36.56 sec *** * Info * Energy : -1104.2463402262 a.u. * Info * Gradient : 7.602370e-05 a.u. (RMS) * Info * 9.303979e-05 a.u. (Max) * Info * Time : 56.73 sec * Info * Computing energy and gradient... 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: 625.7993850274 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 241095 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-S1_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 -1104.374454995960 0.0000000000 0.00211729 0.00008188 0.00000000 2 -1104.374419479290 0.0000355167 0.00027717 0.00001074 0.00093504 3 -1104.374419466285 0.0000000130 0.00042033 0.00002165 0.00041812 4 -1104.374419491312 -0.0000000250 0.00009826 0.00000598 0.00022471 5 -1104.374419492548 -0.0000000012 0.00003970 0.00000200 0.00007519 6 -1104.374419492759 -0.0000000002 0.00001413 0.00000078 0.00002279 7 -1104.374419492775 -0.0000000000 0.00000818 0.00000055 0.00000889 8 -1104.374419492785 -0.0000000000 0.00000171 0.00000011 0.00000420 9 -1104.374419492786 -0.0000000000 0.00000064 0.00000004 0.00000104 * Info * Checkpoint written to file: bithio-S1_scf.h5 * Info * SCF results written to file: bithio-S1.h5 *** SCF converged in 9 iterations. Time: 5.45 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3744194928 a.u. Electronic Energy : -1730.1738045202 a.u. Nuclear Repulsion Energy : 625.7993850274 a.u. ------------------------------------ Gradient Norm : 0.0000006419 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34007 a.u. ( 1 S 1p-1: -0.15) ( 1 S 2p-1: -0.28) ( 1 S 3p-1: -0.31) ( 2 S 1p-1: 0.15) ( 2 S 2p-1: 0.28) ( 2 S 3p-1: 0.31) ( 3 C 1p-1: 0.21) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: -0.16) ( 6 C 1p-1: 0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.28088 a.u. ( 3 C 1p0 : 0.27) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : 0.27) ( 4 C 2p0 : 0.18) ( 7 C 1p0 : -0.18) ( 8 C 1p0 : -0.18) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.19) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26552 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : 0.25) ( 2 S 3p0 : 0.34) ( 5 C 1p0 : 0.22) ( 5 C 2p0 : 0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25845 a.u. ( 1 S 2p0 : 0.26) ( 1 S 3p0 : 0.35) ( 2 S 2p0 : 0.26) ( 2 S 3p0 : 0.35) ( 5 C 1p0 : -0.21) ( 6 C 1p0 : -0.21) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.15) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.19499 a.u. ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.20) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.20) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.17) ( 6 C 1p0 : 0.21) ( 6 C 2p0 : 0.17) ( 9 C 1p0 : 0.28) ( 9 C 2p0 : 0.23) ( 10 C 1p0 : -0.28) ( 10 C 2p0 : -0.23) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.06483 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.32) ( 2 S 2p0 : 0.16) ( 2 S 3p0 : 0.32) ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.22) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.22) ( 5 C 1p0 : 0.23) ( 5 C 2p0 : 0.27) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.27) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.29) ( 10 C 1p0 : -0.26) ( 10 C 2p0 : -0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00698 a.u. ( 1 S 3p0 : 0.30) ( 2 S 3p0 : -0.30) ( 3 C 1p0 : -0.23) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.28) ( 7 C 2p0 : 0.40) ( 8 C 1p0 : -0.28) ( 8 C 2p0 : -0.40) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.39) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.39) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01785 a.u. ( 1 S 4s : 0.18) ( 1 S 2p+1: -0.18) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.34) ( 2 S 4s : -0.18) ( 2 S 2p+1: -0.18) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.34) ( 3 C 2s : -0.16) ( 3 C 3s : -0.34) ( 3 C 1p-1: 0.24) ( 3 C 2p-1: 0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.34) ( 4 C 1p-1: 0.24) ( 4 C 2p-1: 0.37) ( 5 C 3s : 0.16) ( 5 C 2p-1: 0.16) ( 6 C 3s : -0.16) ( 6 C 2p-1: 0.16) ( 7 C 3s : -0.32) ( 8 C 3s : 0.32) ( 9 C 3s : 0.53) ( 10 C 3s : -0.53) ( 11 H 2s : -0.38) ( 12 H 2s : 0.38) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.02951 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.16) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.66) ( 2 S 3p-1: 0.16) ( 3 C 2s : 0.17) ( 3 C 3s : 0.61) ( 3 C 2p+1: 0.29) ( 3 C 2p-1: -0.25) ( 4 C 2s : 0.17) ( 4 C 3s : 0.61) ( 4 C 2p+1: -0.29) ( 4 C 2p-1: 0.25) ( 5 C 3s : 0.16) ( 5 C 2p+1: 0.24) ( 5 C 2p-1: 0.26) ( 6 C 3s : 0.16) ( 6 C 2p+1: -0.24) ( 6 C 2p-1: -0.26) ( 7 C 2p+1: 0.19) ( 7 C 2p-1: -0.15) ( 8 C 2p+1: -0.19) ( 8 C 2p-1: 0.15) ( 9 C 2s : -0.17) ( 9 C 3s : -0.60) ( 9 C 1p+1: 0.15) ( 9 C 1p-1: 0.15) ( 9 C 2p+1: 0.17) ( 9 C 2p-1: 0.16) ( 10 C 2s : -0.17) ( 10 C 3s : -0.61) ( 10 C 1p+1: -0.15) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.16) ( 11 H 2s : -0.21) ( 12 H 2s : -0.21) ( 15 H 2s : 0.22) ( 16 H 2s : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05158 a.u. ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.43) ( 6 C 1p0 : 0.27) ( 6 C 2p0 : 0.43) ( 7 C 1p0 : -0.32) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : -0.32) ( 8 C 2p0 : -0.52) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.34) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000146 a.u. 0.000370 Debye Y : -0.000098 a.u. -0.000250 Debye Z : 0.000138 a.u. 0.000352 Debye Total : 0.000224 a.u. 0.000568 Debye Linear Response EigenSolver Setup =================================== Number of States : 2 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 241095 points generated in 0.12 sec. * Info * Processing 2 Fock builds... * Info * 2 gerade trial vectors in reduced space * Info * 2 ungerade trial vectors in reduced space * Info * 557.82 kB of memory used for subspace procedure on the master node * Info * 118.04 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 3.48e-01 Excitation 1 : 0.15491171 Residual Norm: 0.35419635 Excitation 2 : 0.19859415 Residual Norm: 0.34827208 * Info * Processing 2 Fock builds... * Info * 4 gerade trial vectors in reduced space * Info * 4 ungerade trial vectors in reduced space * Info * 929.34 kB of memory used for subspace procedure on the master node * Info * 118.05 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 2.66e-01 and 9.41e-02 Excitation 1 : 0.13043110 Residual Norm: 0.09407852 Excitation 2 : 0.18270123 Residual Norm: 0.26646175 * Info * Processing 2 Fock builds... * Info * 6 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space * Info * 1.30 MB of memory used for subspace procedure on the master node * Info * 118.05 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 7.54e-02 and 4.01e-02 Excitation 1 : 0.12851235 Residual Norm: 0.04012141 Excitation 2 : 0.17125754 Residual Norm: 0.07535496 * Info * Processing 2 Fock builds... * Info * 8 gerade trial vectors in reduced space * Info * 8 ungerade trial vectors in reduced space * Info * 1.67 MB of memory used for subspace procedure on the master node * Info * 118.05 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.90e-02 and 1.92e-02 Excitation 1 : 0.12815400 Residual Norm: 0.01923670 Excitation 2 : 0.17031360 Residual Norm: 0.02896852 * Info * Processing 2 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 2.04 MB of memory used for subspace procedure on the master node * Info * 118.06 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 1.38e-02 and 5.47e-03 Excitation 1 : 0.12808640 Residual Norm: 0.00547173 Excitation 2 : 0.17002181 Residual Norm: 0.01376230 * Info * Processing 2 Fock builds... * Info * 12 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 118.05 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 5.93e-03 and 1.60e-03 Excitation 1 : 0.12807981 Residual Norm: 0.00160353 Excitation 2 : 0.16998104 Residual Norm: 0.00593486 * Info * Processing 2 Fock builds... * Info * 14 gerade trial vectors in reduced space * Info * 14 ungerade trial vectors in reduced space * Info * 2.79 MB of memory used for subspace procedure on the master node * Info * 118.04 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.69e-03 and 7.11e-04 Excitation 1 : 0.12807929 Residual Norm: 0.00071090 Excitation 2 : 0.16997241 Residual Norm: 0.00269267 * Info * Processing 2 Fock builds... * Info * 16 gerade trial vectors in reduced space * Info * 16 ungerade trial vectors in reduced space * Info * 3.16 MB of memory used for subspace procedure on the master node * Info * 118.05 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.62e-03 and 1.04e-04 Excitation 1 : 0.12807922 Residual Norm: 0.00010367 Excitation 2 : 0.16997008 Residual Norm: 0.00162127 * Info * Processing 2 Fock builds... * Info * 18 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space * Info * 3.53 MB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 3.97e-04 and 2.70e-05 Excitation 1 : 0.12807921 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996947 Residual Norm: 0.00039714 * Info * Processing 1 Fock build... * Info * 19 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space * Info * 3.72 MB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 1.20e-04 and 2.70e-05 Excitation 1 : 0.12807921 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996942 Residual Norm: 0.00012008 * Info * Processing 1 Fock build... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 3.90 MB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 2.89e-05 and 2.70e-05 Excitation 1 : 0.12807921 Residual Norm: 0.00002704 converged Excitation 2 : 0.16996941 Residual Norm: 0.00002889 converged * Info * Checkpoint written to file: bithio-S1_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 11 iterations. Time: 13.47 sec * Info * Response solution vectors written to file: bithio-S1.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: -2.277018 0.182046 0.000017 Excited State S2: -0.000213 -0.000349 0.000035 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: -2.331751 0.165461 0.000017 Excited State S2: -0.000189 -0.000322 0.000054 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.001649 0.023548 0.000233 Excited State S2: -0.000004 0.000004 0.080576 One-Photon Absorption --------------------- Excited State S1: 0.12807921 a.u. 3.48521 eV Osc.Str. 0.4455 Excited State S2: 0.16996941 a.u. 4.62510 eV Osc.Str. 0.0000 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.000051 a.u. 0.0241 [10**(-40) cgs] Excited State S2: Rot.Str. 0.000004 a.u. 0.0020 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO -1.0000 Excited state 2 --------------- HOMO-1 -> LUMO 0.7773 HOMO -> LUMO+1 0.5698 HOMO-3 -> LUMO 0.2480 RPA Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 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 241095 points generated in 0.11 sec. * Info * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.28 sec. * Info * Processing 1 Fock build... * Info * 1 trial vectors in reduced space * Info * 139.70 kB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * Processing 1 Fock build... * Info * 2 trial vectors in reduced space * Info * 232.58 kB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * Processing 1 Fock build... * Info * 3 trial vectors in reduced space * Info * 325.46 kB of memory used for subspace procedure on the master node * Info * 117.99 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * Processing 1 Fock build... * Info * 4 trial vectors in reduced space * Info * 418.34 kB of memory used for subspace procedure on the master node * Info * 118.00 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * Processing 1 Fock build... * Info * 5 trial vectors in reduced space * Info * 511.22 kB of memory used for subspace procedure on the master node * Info * 118.02 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * Processing 1 Fock build... * Info * 6 trial vectors in reduced space * Info * 604.10 kB of memory used for subspace procedure on the master node * Info * 118.03 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 8.91e-04 and 8.91e-04 * Info * Processing 1 Fock build... * Info * 7 trial vectors in reduced space * Info * 696.98 kB of memory used for subspace procedure on the master node * Info * 118.04 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * Processing 1 Fock build... * Info * 8 trial vectors in reduced space * Info * 836.32 kB of memory used for subspace procedure on the master node * Info * 118.08 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.13e-05 and 7.13e-05 * Info * Checkpoint written to file: bithio-S1_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.14 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.86 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.657944027358 -1.493328286733 -0.083281732687 S -1.658359685671 1.493372589947 -0.083307070982 C 0.696741783573 0.024686069333 -0.083347353485 C -0.696699354918 -0.024373061104 -0.083334429817 C 1.568072304665 1.160287120866 -0.083286226654 C -1.567886910217 -1.160067005471 -0.083216112071 C 2.917558036345 0.803077996190 -0.083075392297 C -2.917447585852 -0.803132389752 -0.082995578755 C 3.134120755562 -0.579772730354 -0.083052216898 C -3.134447704435 0.579652452483 -0.083018923526 H 1.189476991773 2.183429955854 -0.083046610440 H -1.189112435389 -2.183139688425 -0.082945087562 H 3.739146226157 1.521594032092 -0.082997729952 H -3.738856531477 -1.521851182379 -0.082878223972 H 4.092535754775 -1.098147880292 -0.083095305365 H -4.092981717529 1.097814819524 -0.083064734133 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000018062233 -0.000023547760 0.000000394580 S -0.000008421386 -0.000020496867 0.000000416096 C 0.000027737950 -0.000016718441 0.000000138305 C 0.000027939598 -0.000003689304 0.000000027398 C 0.000002168162 0.000008456647 -0.000015920090 C 0.000001567271 0.000004335443 -0.000015853214 C 0.000014804099 -0.000004950439 0.000006008363 C 0.000014637209 0.000010415174 0.000005980828 C -0.000025797232 0.000023252132 0.000007777238 C -0.000033688727 0.000012409149 0.000007816068 H 0.000005479107 0.000002677059 0.000007859655 H -0.000001613945 0.000002880488 0.000007875100 H 0.000000964359 -0.000000024255 -0.000002409999 H -0.000000894103 0.000005272736 -0.000002439323 H -0.000005464372 -0.000005722881 -0.000003850520 H -0.000001329904 0.000005490813 -0.000003850947 *** Time spent in gradient calculation: 36.83 sec *** * Info * Energy : -1104.2463402782 a.u. * Info * Gradient : 4.969834e-05 a.u. (RMS) * Info * 6.522389e-05 a.u. (Max) * Info * Time : 55.92 sec * Info * Geometry optimization completed. Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.657944027358 -1.493328286733 -0.083281732687 S -1.658359685671 1.493372589947 -0.083307070982 C 0.696741783573 0.024686069333 -0.083347353485 C -0.696699354918 -0.024373061104 -0.083334429817 C 1.568072304665 1.160287120866 -0.083286226654 C -1.567886910217 -1.160067005471 -0.083216112071 C 2.917558036345 0.803077996190 -0.083075392297 C -2.917447585852 -0.803132389752 -0.082995578755 C 3.134120755562 -0.579772730354 -0.083052216898 C -3.134447704435 0.579652452483 -0.083018923526 H 1.189476991773 2.183429955854 -0.083046610440 H -1.189112435389 -2.183139688425 -0.082945087562 H 3.739146226157 1.521594032092 -0.082997729952 H -3.738856531477 -1.521851182379 -0.082878223972 H 4.092535754775 -1.098147880292 -0.083095305365 H -4.092981717529 1.097814819524 -0.083064734133 Summary of Geometry Optimization ================================== Opt.Step Energy (a.u.) Energy Change (a.u.) Displacement (RMS, Max) ------------------------------------------------------------------------------------- 0 -1104.233483496892 0.000000000000 0.000e+00 0.000e+00 1 -1104.242949762996 -0.009466266104 9.895e-02 1.426e-01 2 -1104.245074863306 -0.002125100310 9.620e-02 1.436e-01 3 -1104.246238353587 -0.001163490281 2.426e-02 3.070e-02 4 -1104.246308835595 -0.000070482008 1.894e-02 3.209e-02 5 -1104.246305228380 0.000003607215 2.005e-02 3.578e-02 6 -1104.246335729626 -0.000030501246 3.626e-03 5.915e-03 7 -1104.246338213162 -0.000002483536 2.432e-03 4.426e-03 8 -1104.246339815545 -0.000001602383 4.428e-03 7.565e-03 9 -1104.246339789557 0.000000025988 3.630e-03 6.346e-03 10 -1104.246340226235 -0.000000436679 1.280e-03 1.993e-03 11 -1104.246340278152 -0.000000051917 5.432e-04 1.096e-03 Statistical Deviation between Optimized Geometry and Initial Geometry ========================================= Internal Coord. RMS deviation Max. deviation ----------------------------------------------------------- Bonds 0.030 Angstrom 0.060 Angstrom Angles 0.853 degree 1.426 degree Dihedrals 6.404 degree 19.364 degree *** Time spent in Optimization Driver: 714.29 sec * Info * Optimization results written to file: bithio-S1.h5 !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 14:59:53 2025. ! !========================================================================================================================! ! Total execution time is 738.21 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. ! !========================================================================================================================!