!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Jun 15 11:42:04 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file bithio-S1-opt.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/vlxsrc/lib/python3.13/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 (v7.0.0). 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 0.19 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -1100.750332968721 a.u. Time: 0.62 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -1104.350117968250 0.0000000000 0.48847446 0.02692538 0.00000000 2 -1104.358748245510 -0.0086302773 0.42395261 0.02206381 0.45500674 3 -1104.382765314747 -0.0240170692 0.10342551 0.00518068 0.22349268 4 -1104.384050027679 -0.0012847129 0.03435777 0.00256446 0.05421938 5 -1104.384185670668 -0.0001356430 0.01359879 0.00097149 0.01837498 6 -1104.384212546074 -0.0000268754 0.00171786 0.00007693 0.00704869 7 -1104.384212941416 -0.0000003953 0.00090050 0.00004657 0.00145501 8 -1104.384213048103 -0.0000001067 0.00015764 0.00000875 0.00037459 9 -1104.384213051301 -0.0000000032 0.00007323 0.00000302 0.00009720 10 -1104.384213052032 -0.0000000007 0.00001871 0.00000065 0.00003543 11 -1104.384213052084 -0.0000000001 0.00000368 0.00000015 0.00001147 12 -1104.384213052086 -0.0000000000 0.00000108 0.00000005 0.00000370 13 -1104.384213052085 0.0000000000 0.00000025 0.00000001 0.00000099 * Info * Checkpoint written to file: bithio-S1-opt_scf.h5 * Info * SCF results written to file: bithio-S1-opt.h5 *** SCF converged in 13 iterations. Time: 7.22 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 : 0.0000002521 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 (v7.0.0). 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 6 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 * 112.54 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.54e-01 and 1.34e-01 Excitation 1 : 0.17518551 Residual Norm: 0.35428473 Excitation 2 : 0.18919539 Residual Norm: 0.13402829 * 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 * 112.47 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.93e-02 and 6.49e-02 Excitation 1 : 0.15282714 Residual Norm: 0.08926394 Excitation 2 : 0.18352834 Residual Norm: 0.06493994 * 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 * 112.47 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.52e-02 and 2.67e-02 Excitation 1 : 0.15103438 Residual Norm: 0.03520571 Excitation 2 : 0.18264013 Residual Norm: 0.02673379 * 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 * 112.48 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 8.83e-03 and 8.70e-03 Excitation 1 : 0.15075004 Residual Norm: 0.00882643 Excitation 2 : 0.18245856 Residual Norm: 0.00870116 * 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 * 112.48 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 4.60e-03 and 3.27e-03 Excitation 1 : 0.15073210 Residual Norm: 0.00327213 Excitation 2 : 0.18243912 Residual Norm: 0.00459734 * 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 * 112.48 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 1.38e-03 and 1.24e-03 Excitation 1 : 0.15072984 Residual Norm: 0.00123952 Excitation 2 : 0.18243542 Residual Norm: 0.00137726 * 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 * 112.48 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 3.94e-04 and 2.47e-04 Excitation 1 : 0.15072957 Residual Norm: 0.00024730 Excitation 2 : 0.18243491 Residual Norm: 0.00039351 * Info * Processing 2 Fock builds... * 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 * 112.48 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.17e-04 and 8.36e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00008359 converged Excitation 2 : 0.18243487 Residual Norm: 0.00011730 * 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 * 112.45 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 8.36e-05 and 3.30e-05 Excitation 1 : 0.15072956 Residual Norm: 0.00008359 converged Excitation 2 : 0.18243486 Residual Norm: 0.00003300 converged * Info * Checkpoint written to file: bithio-S1-opt_rsp.h5 * Info * Time spent in writing checkpoint file: 0.02 sec *** Linear response converged in 9 iterations. Time: 12.15 sec * Info * Response solution vectors written to file: bithio-S1-opt.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: -2.071233 0.169750 -0.000003 Excited State S2: -0.000073 0.000297 0.106730 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: -2.083545 0.161048 -0.000008 Excited State S2: -0.000072 0.000272 0.103951 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.027053 0.062136 0.000187 Excited State S2: 0.000002 0.000028 -0.194456 One-Photon Absorption --------------------- Excited State S1: 0.15072956 a.u. 4.10156 eV Osc.Str. 0.4340 Excited State S2: 0.18243486 a.u. 4.96431 eV Osc.Str. 0.0014 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.066372 a.u. 31.2908 [10**(-40) cgs] Excited State S2: Rot.Str. -0.020214 a.u. -9.5297 [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 IRC : No Hessian : never * Info * Using geomeTRIC for geometry optimization. L.-P. Wang and C.C. Song, J. Chem. Phys. 2016, 144, 214108 Optimization Step 0 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.09 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.29e-01 and 3.29e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 9.14e-02 and 9.14e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.62e-02 and 3.62e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 6.26e-03 and 6.26e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.83e-03 and 2.83e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 7.67e-04 and 7.67e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.03e-04 and 2.03e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 5.83e-05 and 5.83e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.56 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.83 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 -0.002239014409 0.028804009734 -0.001634937725 S 0.002230155058 -0.028821841018 -0.001637650115 C 0.060918169228 0.015565054814 -0.001684766186 C -0.060878259163 -0.015582619493 -0.001682041956 C -0.038971806798 -0.033814333200 0.001067190430 C 0.038966540319 0.033860500759 0.001071415750 C 0.021921982301 -0.028263014484 0.004295640915 C -0.021938819555 0.028240383885 0.004292023334 C -0.004091382710 0.018717442155 -0.002850751096 C 0.004087940189 -0.018708276137 -0.002849336244 H -0.000088771657 -0.000084385571 0.000733547080 H 0.000088211874 0.000089549656 0.000735276151 H 0.000280101817 -0.000328258050 0.000297967044 H -0.000283159341 0.000328782087 0.000298111435 H -0.000215405839 0.000023323694 -0.000225381468 H 0.000213513279 -0.000026277437 -0.000225381212 *** Time spent in gradient calculation: 32.35 sec *** * Info * Energy : -1104.2334834963 a.u. * Info * Gradient : 7.801719e-02 a.u. (RMS) * Info * 1.070512e-01 a.u. (Max) * Info * Time : 46.09 sec Optimization Step 1 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.14 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.28e-01 and 3.28e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 9.26e-02 and 9.26e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.82e-02 and 3.82e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.66e-03 and 5.66e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.90e-03 and 2.90e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.15e-04 and 8.15e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.61e-04 and 2.61e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 6.23e-05 and 6.23e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.83 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.85 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.606519388058 -1.492710515708 0.103787245484 S -1.606279175991 1.492650867118 0.103798145761 C 0.700017650748 0.036507065811 -0.055348334431 C -0.700100808935 -0.036749427929 -0.055349928299 C 1.546183361397 1.179774421797 -0.168385375800 C -1.546326947442 -1.179986150279 -0.168358043496 C 2.893594603540 0.800801198268 -0.123816026406 C -2.893638256082 -0.800659836475 -0.123793395650 C 3.082222591125 -0.579417526789 0.013576690494 C -3.082107177001 0.579578205437 0.013571774422 H 1.183641310317 2.201014420555 -0.299247762476 H -1.183943546042 -2.201290404579 -0.299205066744 H 3.718258743839 1.511136752434 -0.201175051556 H -3.718427927714 -1.510847084360 -0.201145450748 H 4.031763095553 -1.110765228342 0.066406740035 H -4.031571848644 1.111064354538 0.066375566486 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.006817025412 -0.007083123940 0.002598011926 S 0.006830138618 0.007090558010 0.002600733278 C 0.020023538608 0.004171912900 0.000838938515 C -0.020077760097 -0.004155778793 0.000834857569 C -0.008173835134 0.006128891543 -0.003229233671 C 0.008181468972 -0.006185534565 -0.003231359691 C 0.003011113462 -0.001353108090 0.000070373584 C -0.002979644850 0.001396129994 0.000073895752 C -0.007291616206 0.003222199972 -0.000217620043 C 0.007284191918 -0.003229955728 -0.000219083345 H 0.001293724588 0.001703456538 0.000259267234 H -0.001291269841 -0.001711061974 0.000257846644 H -0.001495393935 0.001353948984 -0.000200354456 H 0.001500996361 -0.001353115820 -0.000200181924 H -0.001204998417 -0.001056341518 -0.000114140993 H 0.001206354156 0.001060938770 -0.000113992783 *** Time spent in gradient calculation: 33.37 sec *** * Info * Energy : -1104.2429499579 a.u. * Info * Gradient : 2.197912e-02 a.u. (RMS) * Info * 3.414438e-02 a.u. (Max) * Info * Time : 53.22 sec Optimization Step 2 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.16 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.20e-01 and 3.20e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 7.89e-02 and 7.89e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.49e-02 and 3.49e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.94e-03 and 2.94e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.89e-04 and 8.89e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.48e-04 and 2.48e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.21e-05 and 7.21e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.75 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.80 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.676745246750 -1.510777138270 -0.019946391831 S -1.676929161099 1.510892056141 -0.019972158053 C 0.692802541383 -0.001057309744 -0.073090073857 C -0.692823115361 0.001289072486 -0.073080219806 C 1.574814264406 1.137316437157 -0.116416592921 C -1.574789414325 -1.137128124246 -0.116368019427 C 2.923859675387 0.795405676803 -0.090830143395 C -2.923916909607 -0.795533761640 -0.090775096793 C 3.159095881530 -0.590407198029 -0.039583768481 C -3.159145192735 0.590283034897 -0.039566682695 H 1.201587297764 2.158925423373 -0.190574162588 H -1.201426208801 -2.158686515981 -0.190497143582 H 3.734326793964 1.525856568970 -0.121230508869 H -3.734304678000 -1.526079294627 -0.121146310966 H 4.122022553452 -1.100860475855 -0.013212527326 H -4.122111774631 1.100658195919 -0.013205971395 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S 0.001112893707 -0.000975897269 -0.000015297240 S -0.001108964815 0.000990667185 -0.000015172402 C -0.015030822400 -0.012565192235 0.000854705600 C 0.015055911459 0.012566528301 0.000854901094 C 0.003074964496 0.002474511062 -0.000494366673 C -0.003086447018 -0.002419168900 -0.000493125403 C -0.002648991172 0.006224494542 0.000216430612 C 0.002596008050 -0.006275566528 0.000215413545 C 0.006381214775 -0.005209366249 0.000058008037 C -0.006336707050 0.005193980928 0.000057365970 H 0.001261026424 -0.000426780836 -0.000489900669 H -0.001266097394 0.000431850675 -0.000489303777 H -0.000335438237 0.000338219798 -0.000189835891 H 0.000328926409 -0.000343051766 -0.000190057603 H 0.000797104920 0.000283529524 0.000063743011 H -0.000794572266 -0.000288778309 0.000063378948 *** Time spent in gradient calculation: 32.69 sec *** * Info * Energy : -1104.2450749402 a.u. * Info * Gradient : 1.860729e-02 a.u. (RMS) * Info * 2.394508e-02 a.u. (Max) * Info * Time : 53.41 sec Optimization Step 3 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.79 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.46e-02 and 8.46e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.70e-02 and 3.70e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.91e-03 and 5.91e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.96e-03 and 2.96e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.77e-04 and 8.77e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.58e-04 and 2.58e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.04e-05 and 7.04e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 8.70 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.82 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.656156850290 -1.494719649988 -0.035808728087 S -1.656211332953 1.494675878394 -0.035830010524 C 0.697284899895 0.022014311594 -0.083073530591 C -0.697308370884 -0.022052388322 -0.083065997669 C 1.572832745174 1.156685141180 -0.111322757077 C -1.572808906921 -1.156757372467 -0.111282879893 C 2.921891550928 0.799319449240 -0.087671324771 C -2.921819284722 -0.799211714084 -0.087623200277 C 3.137657127242 -0.583800218046 -0.047615256941 C -3.137786666536 0.583877114530 -0.047593398363 H 1.198150225348 2.179469713125 -0.169941581267 H -1.198164126449 -2.179559713903 -0.169878361001 H 3.743559167670 1.517605424008 -0.106558606545 H -3.743480742012 -1.517499516278 -0.106484711424 H 4.094494796281 -1.104538143526 -0.023325903928 H -4.094641091584 1.104590944935 -0.023310448305 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.001107362683 0.000065291159 0.000169757097 S 0.001095945833 -0.000091607196 0.000168940170 C -0.000513491669 -0.001476049237 0.000274762765 C 0.000504293494 0.001472193467 0.000275415838 C 0.000743907601 0.000475109619 -0.000033910807 C -0.000729826078 -0.000531371429 -0.000036167356 C 0.000082610533 0.000954046206 0.000149827529 C -0.000018743253 -0.000901764195 0.000150722327 C 0.001512669695 -0.000146300985 -0.000150647642 C -0.001577998271 0.000173116988 -0.000148933387 H 0.000266108851 -0.000064046935 -0.000382670180 H -0.000259858158 0.000059668580 -0.000382730114 H 0.000021527416 0.000055174484 -0.000078316738 H -0.000014858771 -0.000048837632 -0.000078092783 H 0.000035836786 -0.000021280247 0.000051945937 H -0.000040742993 0.000026664169 0.000052028841 *** Time spent in gradient calculation: 34.19 sec *** * Info * Energy : -1104.2462383524 a.u. * Info * Gradient : 2.325680e-03 a.u. (RMS) * Info * 2.993121e-03 a.u. (Max) * Info * Time : 53.92 sec Optimization Step 4 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.20 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.56e-02 and 8.56e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.72e-02 and 3.72e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.91e-03 and 5.91e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.87e-04 and 8.87e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.62e-04 and 2.62e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.11e-05 and 7.11e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.86 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.87 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.654276813708 -1.494740054492 -0.061369615555 S -1.654418059460 1.494982763996 -0.061407308901 C 0.696567505274 0.023966226106 -0.090425360912 C -0.696590740190 -0.023602714081 -0.090417924312 C 1.568873780767 1.159191480968 -0.101312019397 C -1.568937265234 -1.158814229744 -0.101260984651 C 2.916975030288 0.798116491338 -0.082438378816 C -2.917232406569 -0.798453327951 -0.082385554073 C 3.132899664573 -0.584313018252 -0.060626735524 C -3.132742744955 0.584041585741 -0.060624098274 H 1.192182081030 2.182433272275 -0.138500429692 H -1.192013713840 -2.181962947530 -0.138415754843 H 3.739922773421 1.515040780121 -0.088070511122 H -3.740105886836 -1.515480806854 -0.087986056049 H 4.090025720388 -1.104659766697 -0.042783269819 H -4.089879065857 1.104352242065 -0.042790469705 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000291556365 0.000269588928 0.000103185603 S 0.000320808866 -0.000199784086 0.000103640579 C 0.000042685025 -0.000282777690 0.000000887871 C 0.000004049582 0.000293631884 0.000001048199 C 0.000106624412 0.000680216730 0.000275088132 C -0.000147706100 -0.000506864533 0.000277529109 C -0.000764165599 -0.000701826492 0.000043443951 C 0.000574370465 0.000540078768 0.000042998528 C 0.000619340741 0.000210896435 -0.000142187039 C -0.000438868031 -0.000283158927 -0.000144844446 H -0.000062938997 0.000068713078 -0.000321035597 H 0.000045094722 -0.000054013405 -0.000320415323 H -0.000048378658 -0.000058221573 -0.000007549665 H 0.000027589985 0.000040088371 -0.000007772349 H -0.000047840531 -0.000101180064 0.000048150588 H 0.000060866491 0.000084617263 0.000047737193 *** Time spent in gradient calculation: 34.04 sec *** * Info * Energy : -1104.2463086763 a.u. * Info * Gradient : 1.168312e-03 a.u. (RMS) * Info * 1.391875e-03 a.u. (Max) * Info * Time : 53.55 sec Optimization Step 5 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.17 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.23e-01 and 3.23e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.21e-02 and 8.21e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.60e-02 and 3.60e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.96e-03 and 2.96e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.87e-04 and 8.87e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.62e-04 and 2.62e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.15e-05 and 7.15e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.90 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.87 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.655086037526 -1.496404234380 -0.088037933684 S -1.654604994775 1.495742833828 -0.088009589176 C 0.696530605925 0.022921442716 -0.096376018945 C -0.696586863386 -0.024034416668 -0.096367765994 C 1.569803554542 1.156462750107 -0.090388036948 C -1.569801433537 -1.157583889889 -0.090365838959 C 2.919910579699 0.801845006662 -0.077583399709 C -2.919329784032 -0.800808954905 -0.077568096143 C 3.129189909538 -0.581583115991 -0.074990476474 C -3.129612686033 0.582462829176 -0.074957163291 H 1.190015199186 2.179084090849 -0.102638779058 H -1.190746888329 -2.180503108198 -0.102623510714 H 3.743179470124 1.518542863962 -0.070307145822 H -3.742885985740 -1.517126496431 -0.070288414626 H 4.086458551414 -1.101764680884 -0.065297139186 H -4.086798461889 1.102843463176 -0.065255957054 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S 0.000064231415 -0.000503499514 -0.000005002350 S -0.000131403122 0.000323661208 -0.000003592856 C -0.000214962259 0.000436672642 -0.000182008869 C 0.000059523407 -0.000455565301 -0.000182983275 C 0.000393175820 -0.001574108530 0.000454972865 C -0.000274568379 0.001068637821 0.000455317503 C 0.001505336293 0.000869960000 -0.000057034551 C -0.000978052674 -0.000412182451 -0.000062022344 C -0.002176099958 0.000971992434 -0.000090359020 C 0.001679193966 -0.000779347889 -0.000085803944 H -0.000004216873 -0.000128946981 -0.000199847223 H 0.000053867868 0.000084928497 -0.000200757613 H 0.000211774794 0.000104351087 0.000050129657 H -0.000153022805 -0.000054657668 0.000049726346 H -0.000175146126 0.000109756507 0.000028769429 H 0.000140455165 -0.000061700863 0.000029070541 *** Time spent in gradient calculation: 34.25 sec *** * Info * Energy : -1104.2463042919 a.u. * Info * Gradient : 2.496642e-03 a.u. (RMS) * Info * 3.346705e-03 a.u. (Max) * Info * Time : 54.26 sec Optimization Step 6 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.33 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.93e-04 and 8.93e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.14e-05 and 7.14e-05 * Info * Checkpoint written to file: bithio-S1-opt_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 0.82 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.656769872913 -1.495077841263 -0.088405799255 S -1.656904850988 1.495124369977 -0.088429644582 C 0.696855820958 0.024121639310 -0.094929780856 C -0.696865415117 -0.023993221906 -0.094918857315 C 1.569268086703 1.158697309170 -0.089570431259 C -1.569246947420 -1.158588792492 -0.089508564598 C 2.918334231431 0.799664378167 -0.078200233049 C -2.918354298160 -0.799710395810 -0.078147929983 C 3.133403208598 -0.583368979893 -0.076219631403 C -3.133478559914 0.583313996561 -0.076202426043 H 1.191067775522 2.181957815226 -0.098599463297 H -1.190974722316 -2.181820602798 -0.098519035094 H 3.741035068086 1.516865551290 -0.071491541158 H -3.741001663481 -1.516973536571 -0.071406462775 H 4.091356732611 -1.102596516254 -0.068182275368 H -4.091462103055 1.102484927503 -0.068168153158 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S 0.000226132906 0.000066675861 -0.000019152425 S -0.000229375763 -0.000069882278 -0.000019099287 C 0.000246813309 0.000203917155 -0.000130142723 C -0.000228431606 -0.000207746718 -0.000130784923 C -0.000024775316 0.000061943725 0.000311598149 C 0.000020282852 -0.000036727587 0.000313417430 C -0.000006108565 -0.000155250012 -0.000046592592 C -0.000009495229 0.000137243890 -0.000048166548 C -0.000151519639 -0.000055694042 -0.000030205928 C 0.000159872423 0.000055227217 -0.000029838456 H -0.000087126192 -0.000019795754 -0.000141132422 H 0.000085805960 0.000023136293 -0.000141427851 H 0.000020440804 -0.000037948608 0.000037551158 H -0.000022695824 0.000037177619 0.000037859073 H 0.000012316965 -0.000016623307 0.000017369758 H -0.000012135718 0.000014357718 0.000017450778 *** Time spent in gradient calculation: 34.30 sec *** * Info * Energy : -1104.2463357484 a.u. * Info * Gradient : 4.882082e-04 a.u. (RMS) * Info * 5.316980e-04 a.u. (Max) * Info * Time : 52.35 sec Optimization Step 7 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.09 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.92e-04 and 8.92e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.13e-05 and 7.13e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.66 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 1.656740102399 -1.495020488520 -0.084889833629 S -1.656689365939 1.495063862758 -0.084919043757 C 0.696681678392 0.023893617704 -0.091962523583 C -0.696723144325 -0.023894784670 -0.091956496672 C 1.568995165940 1.158644024146 -0.089541064775 C -1.569078126434 -1.158619867420 -0.089498854382 C 2.918083050234 0.800096814512 -0.079744185932 C -2.918180880070 -0.800127603202 -0.079699938268 C 3.133645936299 -0.582932078425 -0.076265955936 C -3.133565200915 0.582928495312 -0.076260846723 H 1.191186824111 2.182045831937 -0.097929104104 H -1.191273960944 -2.182022886793 -0.097868772905 H 3.740335447403 1.517827092747 -0.075653161872 H -3.740464222002 -1.517825849620 -0.075579970830 H 4.091701540774 -1.101948041763 -0.069448260214 H -4.091593420181 1.101990320823 -0.069449131675 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S 0.000063575932 0.000021150306 -0.000004442194 S -0.000052261940 0.000001321737 -0.000004463653 C -0.000047883551 0.000058948279 -0.000067365997 C 0.000041981215 -0.000052142507 -0.000067089708 C -0.000006151702 0.000025767631 0.000152704199 C -0.000001590909 0.000000968915 0.000152834728 C -0.000065428533 -0.000040027089 -0.000009960514 C 0.000025546476 0.000011121236 -0.000009695557 C 0.000010433051 -0.000066011421 -0.000007405230 C 0.000035393253 0.000044960433 -0.000008002540 H -0.000021719113 -0.000004283203 -0.000089163876 H 0.000017709612 0.000005426263 -0.000089348970 H -0.000002440410 -0.000015403904 0.000019498664 H -0.000001088703 0.000011012775 0.000019665059 H 0.000009655077 -0.000001771479 0.000005656016 H -0.000005741405 -0.000001046742 0.000005651114 *** Time spent in gradient calculation: 33.97 sec *** * Info * Energy : -1104.2463382065 a.u. * Info * Gradient : 1.886248e-04 a.u. (RMS) * Info * 2.698745e-04 a.u. (Max) * Info * Time : 51.44 sec Optimization Step 8 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.21 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.91e-04 and 8.91e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.13e-05 and 7.13e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.96 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 1.657107469242 -1.494569889206 -0.083688766199 S -1.657236289608 1.494487093517 -0.083709496651 C 0.696704418526 0.024011471107 -0.087564830564 C -0.696702514084 -0.024041315044 -0.087555665920 C 1.568741435566 1.159021840544 -0.086873521846 C -1.568660755371 -1.159098702321 -0.086823921143 C 2.918040474931 0.801232101137 -0.081591096731 C -2.917899407421 -0.801081606224 -0.081529386082 C 3.133872761156 -0.581778323314 -0.079407864661 C -3.134108333009 0.581871209508 -0.079381412440 H 1.190991627235 2.182468501172 -0.090032602984 H -1.190946891457 -2.182561450430 -0.089960547229 H 3.739879415009 1.519455967703 -0.079811253571 H -3.739700429868 -1.519339880041 -0.079720137464 H 4.092063836591 -1.100546203793 -0.076329366560 H -4.092343256388 1.100569867608 -0.076305146761 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000044750826 -0.000052182492 0.000002987318 S 0.000020772448 0.000001269840 0.000002941810 C -0.000055194264 -0.000015721688 -0.000012347531 C 0.000055773770 0.000002969567 -0.000012163920 C -0.000017193325 -0.000059288269 -0.000024194377 C 0.000038600748 -0.000018778252 -0.000024761346 C 0.000030278119 0.000069096765 0.000021406963 C 0.000071594227 0.000010069669 0.000021690221 C 0.000003128788 -0.000013105195 0.000025798246 C -0.000113780065 0.000061904388 0.000026074055 H 0.000034475210 0.000006115687 -0.000002977401 H -0.000024359122 -0.000010907959 -0.000003020451 H -0.000006560218 0.000010537239 0.000000114508 H 0.000016311437 0.000000129205 0.000000001934 H -0.000000988401 0.000011989645 -0.000011019284 H -0.000008082438 -0.000004087781 -0.000011010011 *** Time spent in gradient calculation: 34.45 sec *** * Info * Energy : -1104.2463398363 a.u. * Info * Gradient : 1.313260e-04 a.u. (RMS) * Info * 1.775736e-04 a.u. (Max) * Info * Time : 52.06 sec Optimization Step 9 ===================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.10 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.41e-02 and 8.41e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.91e-04 and 8.91e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.16e-05 and 7.16e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.39 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.79 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.657616720158 -1.493771854227 -0.083587652350 S -1.657686978450 1.494144465591 -0.083641954502 C 0.696701840499 0.024484226801 -0.084531517797 C -0.696747880568 -0.024018968889 -0.084528377185 C 1.568329749472 1.159810773831 -0.084339114975 C -1.568497818455 -1.159282819636 -0.084287574607 C 2.917641774485 0.801947773492 -0.082683442192 C -2.918093516837 -0.802475262297 -0.082636384059 C 3.134330755578 -0.580905973924 -0.082137830849 C -3.133946912685 0.580509593174 -0.082144895155 H 1.190381172807 2.183193032078 -0.083986801568 H -1.190243087930 -2.182539531906 -0.083893124777 H 3.739286355707 1.520386623229 -0.082137288635 H -3.739684292600 -1.521005279488 -0.082058989203 H 4.092668226971 -1.099432658939 -0.081705168593 H -4.092257681815 1.099054808142 -0.081727323478 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000015649508 0.000029247518 0.000002940360 S 0.000070583420 0.000100405903 0.000002753446 C 0.000002193705 0.000001394661 0.000005630890 C 0.000053631264 0.000021665682 0.000005735457 C -0.000053656289 0.000079693340 -0.000074140092 C -0.000014841687 0.000198448337 -0.000074501340 C -0.000108667954 -0.000077438744 0.000024659298 C -0.000209170761 -0.000187348483 0.000025206077 C 0.000161341059 -0.000056281814 0.000031271771 C 0.000154609060 -0.000072851548 0.000031094893 H 0.000018322216 0.000014230299 0.000031230048 H -0.000048730329 0.000007230601 0.000031424307 H -0.000018739011 -0.000005902168 -0.000007292115 H -0.000014869843 -0.000025554174 -0.000007392860 H 0.000009486170 -0.000007317610 -0.000014369540 H 0.000014094457 -0.000019614872 -0.000014425768 *** Time spent in gradient calculation: 32.92 sec *** * Info * Energy : -1104.2463397978 a.u. * Info * Gradient : 2.858724e-04 a.u. (RMS) * Info * 3.468063e-04 a.u. (Max) * Info * Time : 50.45 sec Optimization Step 10 ====================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 1.98 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.91e-04 and 8.91e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.12e-05 and 7.12e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.33 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.83 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.658099397939 -1.493620816064 -0.083569839051 S -1.657772245327 1.493548044011 -0.083592459366 C 0.696682813200 0.024270918216 -0.083443855760 C -0.696763107569 -0.024595797274 -0.083442267465 C 1.568060975507 1.159811002314 -0.083284328279 C -1.568248241445 -1.160063731670 -0.083258875519 C 2.917608286760 0.802782855914 -0.083016735221 C -2.917684150015 -0.802625585840 -0.082992301404 C 3.134315237213 -0.580047167597 -0.083140058649 C -3.134138700213 0.580241693851 -0.083140814619 H 1.189521515677 2.182968154625 -0.082261590574 H -1.189915589233 -2.183302644806 -0.082213525304 H 3.739089245123 1.521423847016 -0.082851670684 H -3.739331744402 -1.521073160371 -0.082811257376 H 4.092765352780 -1.098361823913 -0.083458565305 H -4.092488231733 1.098740916383 -0.083465325586 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000009993706 0.000002006117 0.000001056197 S 0.000024608055 0.000016365744 0.000001116548 C -0.000034100740 0.000003972635 0.000003976902 C -0.000023704821 0.000010252790 0.000003837437 C -0.000012322883 -0.000039852676 -0.000050619028 C 0.000019740221 -0.000015707033 -0.000050851567 C 0.000028701945 0.000018683931 0.000015875667 C -0.000003932058 0.000018542538 0.000016025336 C 0.000010424249 0.000004623893 0.000020662251 C -0.000008405674 -0.000015566517 0.000020635344 H 0.000014664383 -0.000002313858 0.000025333934 H -0.000013248827 -0.000005956097 0.000025482268 H 0.000002613806 0.000001188968 -0.000006339753 H 0.000002700000 -0.000000765385 -0.000006391958 H -0.000000431650 -0.000001872615 -0.000009930339 H 0.000002675154 0.000006361340 -0.000009926462 *** Time spent in gradient calculation: 32.87 sec *** * Info * Energy : -1104.2463402320 a.u. * Info * Gradient : 7.253850e-05 a.u. (RMS) * Info * 9.006673e-05 a.u. (Max) * Info * Time : 50.01 sec Optimization Step 11 ====================== * Info * Computing energy and gradient... RPA Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Excited States of Interest : 1 * Info * Computing orbital response... * 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 (v7.0.0). 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 * Computing the right-hand side (RHS) of CPHF/CPKS equations... * Info * RHS of CPHF/CPKS equations computed in 2.01 sec. 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 * 1 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.24e-01 and 3.24e-01 * Info * 2 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.42e-02 and 8.42e-02 * Info * 3 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.68e-02 and 3.68e-02 * Info * 4 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 5.92e-03 and 5.92e-03 * Info * 5 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.95e-03 and 2.95e-03 * Info * 6 trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 8.91e-04 and 8.91e-04 * Info * 7 trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 2.63e-04 and 2.63e-04 * Info * 8 trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 7.13e-05 and 7.13e-05 * Info * Checkpoint written to file: bithio-S1-opt_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 8 iterations. Time: 7.50 sec * Info * Computing the omega Lagrange multipliers... * Info * The omega Lagrange multipliers computed in 0.88 sec. * Info * Computing ground-state gradient... * Info * Computing excited-state gradient... Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.657951283556 -1.493317305674 -0.083270629306 S -1.658369750933 1.493362261841 -0.083296003805 C 0.696742098680 0.024691562678 -0.083315798490 C -0.696699171632 -0.024375952898 -0.083302801975 C 1.568065691016 1.160297992698 -0.083263144002 C -1.567879005824 -1.160075759880 -0.083192714230 C 2.917553797905 0.803096282324 -0.083087220606 C -2.917442947319 -0.803151832236 -0.083007008756 C 3.134122141158 -0.579752792683 -0.083073990214 C -3.134450704797 0.579631064859 -0.083040483116 H 1.189460597502 2.183437486906 -0.083014171783 H -1.189093129116 -2.183144436878 -0.082912230687 H 3.739139276523 1.521615456092 -0.083024831099 H -3.738847868578 -1.521875283068 -0.082904723446 H 4.092539015551 -1.098124671136 -0.083134050229 H -4.092987399252 1.097788692530 -0.083103193657 Analytical Gradient (Hartree/Bohr) ------------------------------------ Excited State 1 Atom Gradient X Gradient Y Gradient Z S -0.000018012730 -0.000023487983 0.000000391564 S -0.000008605177 -0.000020695905 0.000000413955 C 0.000027646215 -0.000016900118 0.000000204128 C 0.000028516897 -0.000003656981 0.000000094142 C 0.000002731787 0.000008686480 -0.000015453609 C 0.000000957810 0.000004555727 -0.000015386345 C 0.000014794256 -0.000005183428 0.000005808781 C 0.000014453543 0.000010339729 0.000005781857 C -0.000026504970 0.000023796155 0.000007473842 C -0.000033001912 0.000011965066 0.000007508318 H 0.000005211873 0.000002600605 0.000007692258 H -0.000001361424 0.000003040389 0.000007707549 H 0.000001058096 -0.000000096662 -0.000002392705 H -0.000001036594 0.000005341509 -0.000002421294 H -0.000005569521 -0.000005836999 -0.000003724892 H -0.000001252150 0.000005572546 -0.000003724334 *** Time spent in gradient calculation: 33.50 sec *** * Info * Energy : -1104.2463402793 a.u. * Info * Gradient : 4.969555e-05 a.u. (RMS) * Info * 6.532708e-05 a.u. (Max) * Info * Time : 49.44 sec * Info * Geometry optimization completed. Final Geometry (Angstroms) ============================ Atom Coordinate X Coordinate Y Coordinate Z S 1.657951283556 -1.493317305674 -0.083270629306 S -1.658369750933 1.493362261841 -0.083296003805 C 0.696742098680 0.024691562678 -0.083315798490 C -0.696699171632 -0.024375952898 -0.083302801975 C 1.568065691016 1.160297992698 -0.083263144002 C -1.567879005824 -1.160075759880 -0.083192714230 C 2.917553797905 0.803096282324 -0.083087220606 C -2.917442947319 -0.803151832236 -0.083007008756 C 3.134122141158 -0.579752792683 -0.083073990214 C -3.134450704797 0.579631064859 -0.083040483116 H 1.189460597502 2.183437486906 -0.083014171783 H -1.189093129116 -2.183144436878 -0.082912230687 H 3.739139276523 1.521615456092 -0.083024831099 H -3.738847868578 -1.521875283068 -0.082904723446 H 4.092539015551 -1.098124671136 -0.083134050229 H -4.092987399252 1.097788692530 -0.083103193657 Summary of Geometry Optimization ================================== Opt.Step Energy (a.u.) Energy Change (a.u.) Displacement (RMS, Max) ------------------------------------------------------------------------------------- 0 -1104.233483496262 0.000000000000 0.000e+00 0.000e+00 1 -1104.242949957855 -0.009466461593 9.895e-02 1.426e-01 2 -1104.245074940233 -0.002124982377 9.620e-02 1.436e-01 3 -1104.246238352435 -0.001163412202 2.426e-02 3.070e-02 4 -1104.246308676271 -0.000070323837 1.895e-02 3.209e-02 5 -1104.246304291926 0.000004384345 2.024e-02 3.607e-02 6 -1104.246335748412 -0.000031456486 3.480e-03 5.735e-03 7 -1104.246338206525 -0.000002458114 2.343e-03 4.238e-03 8 -1104.246339836290 -0.000001629765 4.590e-03 7.896e-03 9 -1104.246339797783 0.000000038507 3.479e-03 6.057e-03 10 -1104.246340231982 -0.000000434199 1.189e-03 1.813e-03 11 -1104.246340279281 -0.000000047299 4.894e-04 9.434e-04 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 19.365 degree *** Time spent in Optimization Driver: 620.82 sec * Info * Optimization results written to file: bithio-S1-opt.h5 !========================================================================================================================! ! VeloxChem execution completed at Mon Jun 15 11:52:45 2026. ! !========================================================================================================================! ! Total execution time is 641.06 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. ! !========================================================================================================================!