!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Apr 13 19:53:28 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file alanine-ecd.inp... * Info * @jobs * Info * task: response * Info * @end * Info * @method_settings * Info * xcfun: cam-b3lyp * Info * basis: def2-svp * Info * @end * Info * @response * Info * property: ecd * Info * nstates: 10 * Info * nto: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O 1.454000000000 -1.046300000000 -0.260000000000 O 1.249700000000 1.118200000000 0.400500000000 N -1.412800000000 1.150100000000 -0.173400000000 C -0.709300000000 -0.111500000000 -0.395100000000 C -1.329100000000 -1.203800000000 0.466000000000 C 0.747500000000 0.093300000000 -0.038000000000 H -0.777200000000 -0.369800000000 -1.456900000000 H -2.399700000000 -1.308900000000 0.258300000000 H -0.859000000000 -2.173600000000 0.269500000000 H -1.207100000000 -0.993000000000 1.534900000000 H -0.975000000000 1.892300000000 -0.717500000000 H -1.341800000000 1.425100000000 0.805500000000 H 2.401500000000 -0.939500000000 -0.029400000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 13 Number of alpha electrons : 24 Number of beta electrons : 24 * Info * Reading basis set from file: /home/xinli/gitlab/VeloxChem.codex/vlxenv-cx/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs O (3S,2P,1D) (7S,4P,1D) N (3S,2P,1D) (7S,4P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 119 Primitive Basis Functions : 193 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 : CAM-B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 249.6976169002 a.u. * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * 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 176425 points generated in 0.07 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: -321.446718411529 a.u. Time: 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 0.00 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -323.349201776252 0.0000000000 0.37713802 0.02587604 0.00000000 2 -323.357339882427 -0.0081381062 0.26733595 0.01415404 0.22903416 3 -323.363741498068 -0.0064016156 0.09636886 0.00653746 0.09887562 4 -323.364536071908 -0.0007945738 0.02171320 0.00114730 0.03171999 5 -323.364579140498 -0.0000430686 0.00670046 0.00043388 0.00873684 6 -323.364583616166 -0.0000044757 0.00190709 0.00011058 0.00256802 7 -323.364584098696 -0.0000004825 0.00029242 0.00001487 0.00109467 8 -323.364584120021 -0.0000000213 0.00016375 0.00000736 0.00029076 9 -323.364584124119 -0.0000000041 0.00003515 0.00000127 0.00010119 10 -323.364584124324 -0.0000000002 0.00001073 0.00000042 0.00002641 11 -323.364584124338 -0.0000000000 0.00000467 0.00000017 0.00000586 12 -323.364584124341 -0.0000000000 0.00000073 0.00000003 0.00000245 * Info * Checkpoint written to file: alanine-ecd_scf.h5 * Info * SCF results written to file: alanine-ecd.h5 *** SCF converged in 12 iterations. Time: 3.75 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -323.3645841243 a.u. Electronic Energy : -573.0622010245 a.u. Nuclear Repulsion Energy : 249.6976169002 a.u. ------------------------------------ Gradient Norm : 0.0000007264 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. 20: -------------------------- Occupation: 2.000 Energy: -0.43746 a.u. ( 3 N 1p-1: 0.25) ( 4 C 1p-1: 0.27) ( 5 C 1p-1: -0.37) ( 5 C 2p-1: -0.15) ( 9 H 1s : 0.31) ( 11 H 1s : -0.18) Molecular Orbital No. 21: -------------------------- Occupation: 2.000 Energy: -0.42824 a.u. ( 4 C 1p0 : 0.33) ( 5 C 1p0 : -0.30) ( 7 H 1s : -0.29) ( 10 H 1s : -0.25) Molecular Orbital No. 22: -------------------------- Occupation: 2.000 Energy: -0.38978 a.u. ( 1 O 1p0 : 0.42) ( 1 O 2p0 : 0.33) ( 2 O 1p0 : -0.41) ( 2 O 2p0 : -0.29) Molecular Orbital No. 23: -------------------------- Occupation: 2.000 Energy: -0.34770 a.u. ( 1 O 1p-1: -0.23) ( 1 O 2p-1: -0.18) ( 2 O 1p+1: 0.51) ( 2 O 1p-1: -0.25) ( 2 O 2p+1: 0.36) ( 2 O 2p-1: -0.17) ( 4 C 3s : 0.27) ( 4 C 1p+1: 0.17) ( 4 C 2p+1: 0.16) Molecular Orbital No. 24: -------------------------- Occupation: 2.000 Energy: -0.30509 a.u. ( 3 N 2s : 0.17) ( 3 N 3s : 0.20) ( 3 N 1p+1: 0.52) ( 3 N 2p+1: -0.43) ( 6 C 1p+1: -0.17) Molecular Orbital No. 25: -------------------------- Occupation: 0.000 Energy: 0.05252 a.u. ( 1 O 1p0 : 0.21) ( 1 O 2p0 : 0.22) ( 2 O 1p0 : 0.35) ( 2 O 2p0 : 0.36) ( 4 C 2p+1: 0.16) ( 4 C 2p0 : -0.31) ( 5 C 3s : 0.75) ( 5 C 2p-1: 0.21) ( 6 C 1p-1: 0.17) ( 6 C 1p0 : -0.50) ( 6 C 2p0 : -0.44) ( 7 H 2s : -0.47) ( 8 H 2s : -0.36) ( 10 H 2s : -0.23) Molecular Orbital No. 26: -------------------------- Occupation: 0.000 Energy: 0.09139 a.u. ( 1 O 2s : 0.17) ( 1 O 3s : 0.66) ( 1 O 1p+1: 0.21) ( 1 O 2p+1: 0.33) ( 2 O 3s : 0.16) ( 3 N 2p-1: 0.19) ( 4 C 3s : 1.14) ( 4 C 2p+1: 0.18) ( 5 C 3s : 0.55) ( 5 C 2p-1: -0.29) ( 6 C 3s : -0.53) ( 6 C 2p+1: 0.29) ( 7 H 2s : -0.41) ( 8 H 2s : -0.23) ( 9 H 2s : -0.49) ( 10 H 2s : -0.35) ( 11 H 2s : -0.25) ( 12 H 2s : -0.21) ( 13 H 2s : -1.20) Molecular Orbital No. 27: -------------------------- Occupation: 0.000 Energy: 0.11254 a.u. ( 1 O 3s : -0.16) ( 1 O 2p+1: -0.22) ( 2 O 3s : 0.17) ( 3 N 3s : 1.09) ( 3 N 2p+1: 0.20) ( 3 N 2p-1: 0.17) ( 4 C 3s : 0.48) ( 4 C 2p-1: -0.38) ( 4 C 2p0 : -0.35) ( 5 C 3s : 0.88) ( 5 C 2p-1: -0.18) ( 5 C 2p0 : 0.30) ( 6 C 3s : -0.40) ( 6 C 2p+1: -0.22) ( 7 H 2s : -0.67) ( 8 H 2s : -0.38) ( 9 H 2s : -0.50) ( 10 H 2s : -0.54) ( 11 H 2s : -0.72) ( 12 H 2s : -0.62) ( 13 H 2s : 0.71) Molecular Orbital No. 28: -------------------------- Occupation: 0.000 Energy: 0.13704 a.u. ( 3 N 2p0 : 0.26) ( 4 C 3s : -1.40) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: 0.33) ( 4 C 2p0 : 0.51) ( 5 C 3s : 1.56) ( 5 C 1p0 : 0.17) ( 5 C 2p-1: 0.20) ( 5 C 2p0 : 0.37) ( 7 H 2s : 1.47) ( 8 H 2s : -0.34) ( 10 H 2s : -1.33) ( 11 H 2s : 0.47) ( 12 H 2s : -0.62) Molecular Orbital No. 29: -------------------------- Occupation: 0.000 Energy: 0.14901 a.u. ( 3 N 3s : -1.08) ( 3 N 2p+1: -0.18) ( 3 N 2p-1: -0.16) ( 4 C 3s : 0.17) ( 4 C 2p-1: 0.27) ( 4 C 2p0 : -0.42) ( 5 C 3s : 2.09) ( 5 C 2p-1: -0.26) ( 7 H 2s : -0.66) ( 8 H 2s : -1.08) ( 9 H 2s : -0.99) ( 10 H 2s : -0.61) ( 11 H 2s : 0.68) ( 12 H 2s : 0.74) ( 13 H 2s : 0.24) Ground State Dipole Moment ---------------------------- X : 0.324034 a.u. 0.823613 Debye Y : -0.550144 a.u. -1.398326 Debye Z : -0.060688 a.u. -0.154254 Debye Total : 0.641357 a.u. 1.630168 Debye Linear Response EigenSolver Setup =================================== Number of States : 10 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * 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 176425 points generated in 0.07 sec. * Info * Processing 30 Fock builds... * Info * 30 gerade trial vectors in reduced space * Info * 30 ungerade trial vectors in reduced space * Info * 2.55 MB of memory used for subspace procedure on the master node * Info * 27.13 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 1.74e-01 and 1.03e-01 Excitation 1 : 0.21690197 Residual Norm: 0.13241666 Excitation 2 : 0.23187027 Residual Norm: 0.10266475 Excitation 3 : 0.27294748 Residual Norm: 0.15203112 Excitation 4 : 0.30900307 Residual Norm: 0.11294286 Excitation 5 : 0.31327579 Residual Norm: 0.16382004 Excitation 6 : 0.31851971 Residual Norm: 0.11562068 Excitation 7 : 0.33724538 Residual Norm: 0.12669112 Excitation 8 : 0.33791935 Residual Norm: 0.12506434 Excitation 9 : 0.34233863 Residual Norm: 0.15167911 Excitation 10 : 0.34761478 Residual Norm: 0.17377610 * Info * Processing 10 Fock builds... * Info * 40 gerade trial vectors in reduced space * Info * 40 ungerade trial vectors in reduced space * Info * 3.28 MB of memory used for subspace procedure on the master node * Info * 27.14 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.05e-01 and 2.95e-02 Excitation 1 : 0.21294868 Residual Norm: 0.03524798 Excitation 2 : 0.22958885 Residual Norm: 0.02948792 Excitation 3 : 0.26952493 Residual Norm: 0.03692733 Excitation 4 : 0.30611367 Residual Norm: 0.03516803 Excitation 5 : 0.30680920 Residual Norm: 0.07787833 Excitation 6 : 0.31539569 Residual Norm: 0.05833550 Excitation 7 : 0.33105649 Residual Norm: 0.10514133 Excitation 8 : 0.33226198 Residual Norm: 0.07320209 Excitation 9 : 0.33652384 Residual Norm: 0.05650240 Excitation 10 : 0.34122087 Residual Norm: 0.06417162 * Info * Processing 10 Fock builds... * Info * 50 gerade trial vectors in reduced space * Info * 50 ungerade trial vectors in reduced space * Info * 4.01 MB of memory used for subspace procedure on the master node * Info * 27.15 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 4.52e-02 and 7.38e-03 Excitation 1 : 0.21273281 Residual Norm: 0.00996730 Excitation 2 : 0.22937658 Residual Norm: 0.00826659 Excitation 3 : 0.26920787 Residual Norm: 0.01226135 Excitation 4 : 0.30508630 Residual Norm: 0.02770544 Excitation 5 : 0.30591796 Residual Norm: 0.00738422 Excitation 6 : 0.31462181 Residual Norm: 0.01546778 Excitation 7 : 0.32791123 Residual Norm: 0.04519737 Excitation 8 : 0.33146486 Residual Norm: 0.01461450 Excitation 9 : 0.33580545 Residual Norm: 0.01752574 Excitation 10 : 0.34002349 Residual Norm: 0.02889281 * Info * Processing 10 Fock builds... * Info * 60 gerade trial vectors in reduced space * Info * 60 ungerade trial vectors in reduced space * Info * 4.74 MB of memory used for subspace procedure on the master node * Info * 27.15 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 1.64e-02 and 1.59e-03 Excitation 1 : 0.21271533 Residual Norm: 0.00189135 Excitation 2 : 0.22936448 Residual Norm: 0.00159284 Excitation 3 : 0.26918508 Residual Norm: 0.00194016 Excitation 4 : 0.30492355 Residual Norm: 0.00713696 Excitation 5 : 0.30590400 Residual Norm: 0.00195981 Excitation 6 : 0.31455491 Residual Norm: 0.00471996 Excitation 7 : 0.32724603 Residual Norm: 0.01635417 Excitation 8 : 0.33140626 Residual Norm: 0.00394263 Excitation 9 : 0.33570801 Residual Norm: 0.00594508 Excitation 10 : 0.33970518 Residual Norm: 0.01499422 * Info * Processing 10 Fock builds... * Info * 70 gerade trial vectors in reduced space * Info * 70 ungerade trial vectors in reduced space * Info * 5.47 MB of memory used for subspace procedure on the master node * Info * 27.14 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 6.13e-03 and 2.16e-04 Excitation 1 : 0.21271468 Residual Norm: 0.00035457 Excitation 2 : 0.22936403 Residual Norm: 0.00021596 Excitation 3 : 0.26918406 Residual Norm: 0.00040616 Excitation 4 : 0.30491283 Residual Norm: 0.00168560 Excitation 5 : 0.30590312 Residual Norm: 0.00047557 Excitation 6 : 0.31454998 Residual Norm: 0.00127601 Excitation 7 : 0.32717135 Residual Norm: 0.00612841 Excitation 8 : 0.33140248 Residual Norm: 0.00121245 Excitation 9 : 0.33569842 Residual Norm: 0.00194967 Excitation 10 : 0.33963433 Residual Norm: 0.00593258 * Info * Processing 10 Fock builds... * Info * 80 gerade trial vectors in reduced space * Info * 80 ungerade trial vectors in reduced space * Info * 6.20 MB of memory used for subspace procedure on the master node * Info * 27.14 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 1.51e-03 and 3.85e-05 Excitation 1 : 0.21271466 Residual Norm: 0.00005891 converged Excitation 2 : 0.22936402 Residual Norm: 0.00003852 converged Excitation 3 : 0.26918403 Residual Norm: 0.00007364 converged Excitation 4 : 0.30491233 Residual Norm: 0.00032115 Excitation 5 : 0.30590307 Residual Norm: 0.00010228 Excitation 6 : 0.31454959 Residual Norm: 0.00029951 Excitation 7 : 0.32716423 Residual Norm: 0.00126275 Excitation 8 : 0.33140211 Residual Norm: 0.00029023 Excitation 9 : 0.33569752 Residual Norm: 0.00046935 Excitation 10 : 0.33962559 Residual Norm: 0.00150643 * Info * Processing 7 Fock builds... * Info * 87 gerade trial vectors in reduced space * Info * 87 ungerade trial vectors in reduced space * Info * 6.71 MB of memory used for subspace procedure on the master node * Info * 27.13 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 3.34e-04 and 1.94e-05 Excitation 1 : 0.21271466 Residual Norm: 0.00003011 converged Excitation 2 : 0.22936402 Residual Norm: 0.00002809 converged Excitation 3 : 0.26918403 Residual Norm: 0.00005612 converged Excitation 4 : 0.30491231 Residual Norm: 0.00005604 converged Excitation 5 : 0.30590307 Residual Norm: 0.00001939 converged Excitation 6 : 0.31454957 Residual Norm: 0.00007022 converged Excitation 7 : 0.32716387 Residual Norm: 0.00025223 Excitation 8 : 0.33140209 Residual Norm: 0.00006511 converged Excitation 9 : 0.33569747 Residual Norm: 0.00009773 converged Excitation 10 : 0.33962509 Residual Norm: 0.00033441 * Info * Processing 2 Fock builds... * Info * 89 gerade trial vectors in reduced space * Info * 89 ungerade trial vectors in reduced space * Info * 6.86 MB of memory used for subspace procedure on the master node * Info * 27.13 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 7.33e-05 and 1.77e-05 Excitation 1 : 0.21271466 Residual Norm: 0.00002993 converged Excitation 2 : 0.22936402 Residual Norm: 0.00002739 converged Excitation 3 : 0.26918403 Residual Norm: 0.00005568 converged Excitation 4 : 0.30491231 Residual Norm: 0.00003829 converged Excitation 5 : 0.30590307 Residual Norm: 0.00001768 converged Excitation 6 : 0.31454957 Residual Norm: 0.00006290 converged Excitation 7 : 0.32716385 Residual Norm: 0.00004387 converged Excitation 8 : 0.33140209 Residual Norm: 0.00004984 converged Excitation 9 : 0.33569747 Residual Norm: 0.00006589 converged Excitation 10 : 0.33962507 Residual Norm: 0.00007334 converged * Info * Checkpoint written to file: alanine-ecd_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 8 iterations. Time: 25.80 sec * Info * Running NTO analysis for S1... * Info * Running NTO analysis for S2... * Info * Running NTO analysis for S3... * Info * Running NTO analysis for S4... * Info * Running NTO analysis for S5... * Info * Running NTO analysis for S6... * Info * Running NTO analysis for S7... * Info * Running NTO analysis for S8... * Info * Running NTO analysis for S9... * Info * Running NTO analysis for S10... * Info * Response solution vectors written to file: alanine-ecd.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 0.038888 0.049121 -0.077143 Excited State S2: 0.015500 0.057428 -0.065422 Excited State S3: -0.124004 -0.109326 -0.027470 Excited State S4: 0.408000 0.179477 0.140221 Excited State S5: -0.015187 -0.011988 0.213187 Excited State S6: 0.325021 -0.248633 -0.023408 Excited State S7: -0.272876 0.583346 0.140735 Excited State S8: 0.012390 0.081525 -0.080132 Excited State S9: 0.253817 -0.243385 -0.020314 Excited State S10: 0.208578 -0.135598 -0.081350 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 0.053835 0.064817 -0.125257 Excited State S2: 0.025604 0.043285 -0.057673 Excited State S3: -0.345483 -0.154776 -0.089159 Excited State S4: 0.429655 0.134080 0.136003 Excited State S5: 0.007972 0.013733 0.242159 Excited State S6: 0.411516 -0.194671 0.005648 Excited State S7: -0.281084 0.529402 0.130834 Excited State S8: 0.045027 0.116185 -0.223645 Excited State S9: 0.205440 -0.267727 -0.018989 Excited State S10: 0.183520 -0.140131 -0.076640 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.152209 -0.365737 -0.155588 Excited State S2: 0.181464 0.047781 -0.013307 Excited State S3: -0.072501 -0.107594 0.383531 Excited State S4: 0.050940 -0.012952 -0.185960 Excited State S5: 0.052562 0.157734 0.018744 Excited State S6: -0.005738 -0.124033 0.155413 Excited State S7: -0.057401 0.010176 0.479329 Excited State S8: 0.227197 0.166353 0.148848 Excited State S9: -0.232165 0.223334 0.025222 Excited State S10: 0.370040 -0.172673 -0.018174 One-Photon Absorption --------------------- Excited State S1: 0.21271466 a.u. 5.78826 eV Osc.Str. 0.0014 Excited State S2: 0.22936402 a.u. 6.24131 eV Osc.Str. 0.0012 Excited State S3: 0.26918403 a.u. 7.32487 eV Osc.Str. 0.0050 Excited State S4: 0.30491231 a.u. 8.29709 eV Osc.Str. 0.0444 Excited State S5: 0.30590307 a.u. 8.32405 eV Osc.Str. 0.0093 Excited State S6: 0.31454957 a.u. 8.55933 eV Osc.Str. 0.0352 Excited State S7: 0.32716385 a.u. 8.90258 eV Osc.Str. 0.0948 Excited State S8: 0.33140209 a.u. 9.01791 eV Osc.Str. 0.0029 Excited State S9: 0.33569747 a.u. 9.13479 eV Osc.Str. 0.0278 Excited State S10: 0.33962507 a.u. 9.24167 eV Osc.Str. 0.0155 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. -0.012412 a.u. -5.8514 [10**(-40) cgs] Excited State S2: Rot.Str. 0.007482 a.u. 3.5273 [10**(-40) cgs] Excited State S3: Rot.Str. 0.007506 a.u. 3.5385 [10**(-40) cgs] Excited State S4: Rot.Str. -0.005141 a.u. -2.4237 [10**(-40) cgs] Excited State S5: Rot.Str. 0.007124 a.u. 3.3586 [10**(-40) cgs] Excited State S6: Rot.Str. 0.022662 a.u. 10.6838 [10**(-40) cgs] Excited State S7: Rot.Str. 0.084235 a.u. 39.7119 [10**(-40) cgs] Excited State S8: Rot.Str. -0.003731 a.u. -1.7591 [10**(-40) cgs] Excited State S9: Rot.Str. -0.107968 a.u. -50.9006 [10**(-40) cgs] Excited State S10: Rot.Str. 0.093499 a.u. 44.0796 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO-1 -> LUMO -0.9508 HOMO -> LUMO -0.2327 Excited state 2 --------------- HOMO -> LUMO -0.9673 HOMO-1 -> LUMO 0.2266 Excited state 3 --------------- HOMO -> LUMO+2 0.8093 HOMO -> LUMO+1 0.4881 HOMO -> LUMO+4 -0.3036 Excited state 4 --------------- HOMO-1 -> LUMO+1 0.7249 HOMO-2 -> LUMO 0.5651 HOMO-1 -> LUMO+2 -0.2226 HOMO -> LUMO+1 0.2084 Excited state 5 --------------- HOMO -> LUMO+3 -0.9034 HOMO -> LUMO+7 -0.2855 HOMO -> LUMO+4 0.2523 Excited state 6 --------------- HOMO -> LUMO+1 0.8017 HOMO -> LUMO+4 0.3451 HOMO -> LUMO+2 -0.3337 Excited state 7 --------------- HOMO-2 -> LUMO 0.6218 HOMO-1 -> LUMO+1 -0.6196 HOMO-1 -> LUMO+2 -0.3665 Excited state 8 --------------- HOMO-2 -> LUMO+1 -0.9194 HOMO-2 -> LUMO+2 0.2990 Excited state 9 --------------- HOMO -> LUMO+4 -0.6706 HOMO -> LUMO+2 -0.3737 HOMO-5 -> LUMO 0.2995 HOMO-6 -> LUMO -0.2439 HOMO -> LUMO+5 -0.2346 HOMO -> LUMO+1 0.2044 Excited state 10 ---------------- HOMO-5 -> LUMO -0.5560 HOMO-4 -> LUMO -0.4277 HOMO-6 -> LUMO 0.4199 HOMO -> LUMO+4 -0.3600 HOMO-3 -> LUMO -0.2542 !========================================================================================================================! ! VeloxChem execution completed at Mon Apr 13 19:53:58 2026. ! !========================================================================================================================! ! Total execution time is 29.82 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. ! !========================================================================================================================!