!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Thu Jun 18 11:15:56 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file esca-rixs.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: rixs * Info * photon_energy: 10.1428, 10.16 * Info * nstates: 20 * Info * num_core_orbitals: 8 * Info * num_core_states: 10 * Info * restricted_subspace: False * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 1.326024532622 0.471089167011 -1.154937296389 C 0.484399509715 0.908494386259 0.037569541020 C 0.270494167717 -0.188493907246 1.053914467110 O 0.701245126416 -1.308212251798 0.971080711541 C -0.582260522270 0.210893702941 2.291730106998 F -0.731967860619 -0.799813015071 3.135965340271 F -1.800383044157 0.625073687043 1.897202571864 F 0.003899498844 1.231896946553 2.943599980006 H 1.453639490166 1.302028888463 -1.864264306255 H 0.853135331881 -0.368249103011 -1.686230702784 H 2.322713498820 0.134038471332 -0.833394707486 H 0.936346512410 1.764030447212 0.571699332428 H -0.514670521097 1.267150587304 -0.270103071648 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 13 Number of alpha electrons : 32 Number of beta electrons : 32 * 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 C (3S,2P,1D) (7S,4P,1D) O (3S,2P,1D) (7S,4P,1D) F (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 137 Primitive Basis Functions : 227 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: 409.9100889659 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 190914 points generated in 0.11 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: -526.938455740284 a.u. Time: 0.31 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 -529.586728466450 0.0000000000 0.53374620 0.03593589 0.00000000 2 -529.603124499110 -0.0163960327 0.34722120 0.01846824 0.24699450 3 -529.612890240900 -0.0097657418 0.11504978 0.00660439 0.11657923 4 -529.613961545143 -0.0010713042 0.02982386 0.00173799 0.03726681 5 -529.614036248887 -0.0000747037 0.00809739 0.00064678 0.01189255 6 -529.614042270129 -0.0000060212 0.00116613 0.00004845 0.00281801 7 -529.614042478615 -0.0000002085 0.00038410 0.00002043 0.00090265 8 -529.614042496457 -0.0000000178 0.00012919 0.00000627 0.00018292 9 -529.614042498603 -0.0000000021 0.00004534 0.00000240 0.00009678 10 -529.614042498793 -0.0000000002 0.00001186 0.00000045 0.00002019 11 -529.614042498810 -0.0000000000 0.00000290 0.00000015 0.00000634 12 -529.614042498811 -0.0000000000 0.00000064 0.00000003 0.00000258 * Info * Checkpoint written to file: esca-rixs_scf.h5 * Info * SCF results written to file: esca-rixs.h5 *** SCF converged in 12 iterations. Time: 6.55 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -529.6140424988 a.u. Electronic Energy : -939.5241314647 a.u. Nuclear Repulsion Energy : 409.9100889659 a.u. ------------------------------------ Gradient Norm : 0.0000006381 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. 28: -------------------------- Occupation: 2.000 Energy: -0.47293 a.u. ( 1 C 1p+1: 0.20) ( 3 C 1p+1: -0.25) ( 4 O 1p+1: -0.35) ( 4 O 1p0 : -0.20) ( 4 O 2p+1: -0.22) ( 10 H 1s : -0.16) ( 11 H 1s : 0.16) Molecular Orbital No. 29: -------------------------- Occupation: 2.000 Energy: -0.46119 a.u. ( 1 C 1p0 : 0.32) ( 2 C 1p+1: 0.16) ( 2 C 1p0 : -0.22) ( 3 C 1p0 : 0.18) ( 4 O 1p0 : 0.18) ( 6 F 1p0 : -0.16) ( 9 H 1s : -0.27) Molecular Orbital No. 30: -------------------------- Occupation: 2.000 Energy: -0.45015 a.u. ( 1 C 1p-1: 0.36) ( 2 C 1p-1: -0.20) ( 9 H 1s : 0.22) ( 10 H 1s : -0.20) ( 11 H 1s : -0.20) Molecular Orbital No. 31: -------------------------- Occupation: 2.000 Energy: -0.42831 a.u. ( 1 C 1p+1: 0.25) ( 2 C 1p+1: -0.24) ( 4 O 1p+1: 0.17) ( 10 H 1s : -0.23) ( 11 H 1s : 0.23) ( 12 H 1s : -0.24) ( 13 H 1s : 0.24) Molecular Orbital No. 32: -------------------------- Occupation: 2.000 Energy: -0.35142 a.u. ( 2 C 3s : 0.29) ( 2 C 1p-1: -0.19) ( 2 C 2p-1: -0.18) ( 3 C 1p0 : -0.15) ( 4 O 1p+1: -0.23) ( 4 O 1p0 : 0.47) ( 4 O 2p+1: -0.16) ( 4 O 2p0 : 0.34) ( 5 C 2s : -0.18) ( 5 C 3s : -0.17) ( 5 C 1p0 : 0.20) Molecular Orbital No. 33: -------------------------- Occupation: 0.000 Energy: -0.00279 a.u. ( 3 C 1p+1: 0.42) ( 3 C 1p0 : 0.24) ( 3 C 2p+1: 0.39) ( 3 C 2p0 : 0.23) ( 4 O 1p+1: -0.35) ( 4 O 1p0 : -0.20) ( 4 O 2p+1: -0.36) ( 4 O 2p0 : -0.21) ( 12 H 2s : -0.23) ( 13 H 2s : 0.23) Molecular Orbital No. 34: -------------------------- Occupation: 0.000 Energy: 0.09279 a.u. ( 1 C 3s : -1.85) ( 1 C 2p+1: -0.16) ( 1 C 2p0 : 0.23) ( 2 C 3s : -1.48) ( 2 C 2p+1: 0.34) ( 2 C 2p-1: -0.44) ( 2 C 2p0 : -0.33) ( 3 C 3s : 0.77) ( 4 O 3s : -0.26) ( 5 C 2p0 : 0.17) ( 9 H 2s : 0.91) ( 10 H 2s : 0.75) ( 11 H 2s : 0.75) ( 12 H 2s : 1.02) ( 13 H 2s : 1.02) Molecular Orbital No. 35: -------------------------- Occupation: 0.000 Energy: 0.14075 a.u. ( 1 C 3s : -2.68) ( 1 C 2p0 : -0.21) ( 2 C 3s : 2.54) ( 2 C 2p-1: 0.24) ( 2 C 2p0 : -0.30) ( 3 C 2p0 : 0.20) ( 5 C 3s : -0.38) ( 7 F 3s : 0.15) ( 8 F 3s : 0.15) ( 9 H 2s : 0.59) ( 10 H 2s : 1.08) ( 11 H 2s : 1.08) ( 12 H 2s : -1.12) ( 13 H 2s : -1.12) Molecular Orbital No. 36: -------------------------- Occupation: 0.000 Energy: 0.14605 a.u. ( 1 C 1p+1: -0.15) ( 1 C 2p+1: -0.34) ( 1 C 2p0 : -0.20) ( 2 C 1p+1: -0.26) ( 2 C 1p0 : -0.15) ( 2 C 2p+1: -0.84) ( 2 C 2p-1: -0.29) ( 2 C 2p0 : -0.49) ( 5 C 2p+1: 0.16) ( 10 H 2s : -0.75) ( 11 H 2s : 0.75) ( 12 H 2s : 1.34) ( 13 H 2s : -1.34) Molecular Orbital No. 37: -------------------------- Occupation: 0.000 Energy: 0.16690 a.u. ( 1 C 3s : 0.42) ( 1 C 1p-1: 0.31) ( 1 C 2p+1: -0.19) ( 1 C 2p-1: 1.18) ( 1 C 2p0 : -0.38) ( 2 C 3s : -0.88) ( 2 C 2p-1: -0.15) ( 3 C 3s : 0.80) ( 5 C 3s : -0.38) ( 5 C 2p+1: -0.19) ( 5 C 2p-1: 0.21) ( 5 C 2p0 : 0.20) ( 9 H 2s : -1.93) ( 10 H 2s : 0.80) ( 11 H 2s : 0.81) ( 12 H 2s : 0.31) ( 13 H 2s : 0.31) Ground State Dipole Moment ---------------------------- X : 0.122104 a.u. 0.310358 Debye Y : 0.740678 a.u. 1.882616 Debye Z : -0.649208 a.u. -1.650122 Debye Total : 0.992464 a.u. 2.522591 Debye Linear Response EigenSolver Setup =================================== Number of States : 20 Max. Number of Iterations : 150 Convergence Threshold : 2.0e-05 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 * 40 gerade trial vectors in reduced space * Info * 40 ungerade trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 2.88e-01 and 7.21e-02 * Info * 60 gerade trial vectors in reduced space * Info * 60 ungerade trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.75e-02 and 2.09e-02 * Info * 80 gerade trial vectors in reduced space * Info * 80 ungerade trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 2.22e-02 and 3.39e-03 * Info * 100 gerade trial vectors in reduced space * Info * 100 ungerade trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 6.82e-03 and 5.15e-04 * Info * 120 gerade trial vectors in reduced space * Info * 120 ungerade trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.17e-03 and 6.72e-05 * Info * 140 gerade trial vectors in reduced space * Info * 140 ungerade trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 5.02e-04 and 6.54e-06 * Info * 158 gerade trial vectors in reduced space * Info * 158 ungerade trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 1.17e-04 and 2.63e-06 * Info * 167 gerade trial vectors in reduced space * Info * 167 ungerade trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 2.89e-05 and 1.63e-06 * Info * 171 gerade trial vectors in reduced space * Info * 171 ungerade trial vectors in reduced space *** Iteration: 9 * Residuals (Max,Min): 1.37e-05 and 1.62e-06 * Info * Checkpoint written to file: esca-rixs_rsp_rixs.h5 * Info * Time spent in writing checkpoint file: 0.02 sec *** Linear response converged in 9 iterations. Time: 82.92 sec * Info * Response solution vectors written to file: esca-rixs.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 0.018446 0.006267 0.010778 Excited State S2: -0.085492 -0.038045 -0.046010 Excited State S3: 0.034113 -0.531657 0.258415 Excited State S4: -0.005242 -0.001612 -0.002974 Excited State S5: -0.046150 -0.078380 0.126414 Excited State S6: 0.036536 0.012459 0.021264 Excited State S7: -0.243176 0.579583 0.078125 Excited State S8: 0.017227 -0.086354 0.021169 Excited State S9: -0.179256 -0.067619 -0.105898 Excited State S10: 0.017939 0.006500 0.008935 Excited State S11: -0.109979 0.321329 -0.007699 Excited State S12: -0.089866 -0.042783 0.180982 Excited State S13: -0.061714 -0.020744 -0.035561 Excited State S14: 0.070634 0.024172 0.040876 Excited State S15: -0.151311 -0.184857 0.369554 Excited State S16: -0.052542 -0.314143 0.275480 Excited State S17: -0.020923 0.145099 -0.048154 Excited State S18: -0.236647 -0.163741 0.507178 Excited State S19: -0.011252 -0.007526 0.012794 Excited State S20: 0.092274 0.031561 0.051482 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 0.016581 0.005693 0.009844 Excited State S2: -0.078216 -0.034580 -0.042532 Excited State S3: 0.039198 -0.471831 0.214046 Excited State S4: -0.014660 -0.004756 -0.008407 Excited State S5: -0.045550 -0.090405 0.132483 Excited State S6: 0.080024 0.027256 0.046557 Excited State S7: -0.215787 0.524136 0.063552 Excited State S8: 0.009760 -0.107420 0.046595 Excited State S9: -0.189426 -0.071328 -0.111395 Excited State S10: 0.020434 0.007222 0.010383 Excited State S11: -0.103031 0.342917 -0.032802 Excited State S12: -0.079571 -0.064671 0.175487 Excited State S13: -0.061366 -0.020740 -0.035332 Excited State S14: 0.089791 0.030859 0.051918 Excited State S15: -0.137188 -0.152486 0.326206 Excited State S16: -0.051026 -0.347882 0.292795 Excited State S17: -0.001722 0.127944 -0.071546 Excited State S18: -0.237877 -0.235439 0.553631 Excited State S19: -0.043020 -0.020352 -0.004438 Excited State S20: 0.090841 0.031823 0.050463 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.219522 0.493806 0.087617 Excited State S2: -0.124457 -0.139753 0.303834 Excited State S3: 0.218406 0.025904 0.009103 Excited State S4: 0.135677 0.045780 -0.261353 Excited State S5: -0.087753 -0.063533 -0.073842 Excited State S6: -0.231461 -0.010574 0.405449 Excited State S7: -0.215919 -0.091186 0.019678 Excited State S8: 0.026895 -0.003575 -0.014087 Excited State S9: 0.020088 -0.034859 -0.007472 Excited State S10: -0.067597 0.054340 0.084759 Excited State S11: -0.189081 -0.055971 -0.008516 Excited State S12: -0.033828 -0.063305 -0.037749 Excited State S13: 0.094974 -0.308603 0.018703 Excited State S14: -0.142735 -0.345290 0.451049 Excited State S15: 0.319200 0.009361 0.137680 Excited State S16: -0.383654 -0.224028 -0.332844 Excited State S17: -0.180579 -0.038827 -0.064015 Excited State S18: -0.188723 -0.243365 -0.190568 Excited State S19: -0.066721 -0.049324 0.124769 Excited State S20: -0.102159 0.049993 0.152313 One-Photon Absorption --------------------- Excited State S1: 0.16001143 a.u. 4.35413 eV Osc.Str. 0.0001 Excited State S2: 0.30585617 a.u. 8.32277 eV Osc.Str. 0.0022 Excited State S3: 0.30639564 a.u. 8.33745 eV Osc.Str. 0.0716 Excited State S4: 0.31620144 a.u. 8.60428 eV Osc.Str. 0.0000 Excited State S5: 0.32961040 a.u. 8.96916 eV Osc.Str. 0.0053 Excited State S6: 0.34837638 a.u. 9.47980 eV Osc.Str. 0.0005 Excited State S7: 0.35673130 a.u. 9.70715 eV Osc.Str. 0.0954 Excited State S8: 0.36197627 a.u. 9.84988 eV Osc.Str. 0.0020 Excited State S9: 0.37976961 a.u. 10.33406 eV Osc.Str. 0.0121 Excited State S10: 0.38051727 a.u. 10.35440 eV Osc.Str. 0.0001 Excited State S11: 0.38124094 a.u. 10.37409 eV Osc.Str. 0.0293 Excited State S12: 0.38276874 a.u. 10.41567 eV Osc.Str. 0.0109 Excited State S13: 0.38783382 a.u. 10.55350 eV Osc.Str. 0.0014 Excited State S14: 0.38856884 a.u. 10.57350 eV Osc.Str. 0.0019 Excited State S15: 0.39831855 a.u. 10.83880 eV Osc.Str. 0.0514 Excited State S16: 0.41066241 a.u. 11.17469 eV Osc.Str. 0.0486 Excited State S17: 0.41332900 a.u. 11.24726 eV Osc.Str. 0.0066 Excited State S18: 0.42078449 a.u. 11.45013 eV Osc.Str. 0.0954 Excited State S19: 0.42135857 a.u. 11.46575 eV Osc.Str. 0.0001 Excited State S20: 0.42260587 a.u. 11.49969 eV Osc.Str. 0.0034 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.000034 a.u. 0.0160 [10**(-40) cgs] Excited State S2: Rot.Str. 0.001644 a.u. 0.7752 [10**(-40) cgs] Excited State S3: Rot.Str. -0.001713 a.u. -0.8075 [10**(-40) cgs] Excited State S4: Rot.Str. -0.000010 a.u. -0.0046 [10**(-40) cgs] Excited State S5: Rot.Str. -0.000042 a.u. -0.0197 [10**(-40) cgs] Excited State S6: Rot.Str. 0.000066 a.u. 0.0310 [10**(-40) cgs] Excited State S7: Rot.Str. 0.000049 a.u. 0.0232 [10**(-40) cgs] Excited State S8: Rot.Str. -0.000010 a.u. -0.0046 [10**(-40) cgs] Excited State S9: Rot.Str. -0.000486 a.u. -0.2293 [10**(-40) cgs] Excited State S10: Rot.Str. -0.000109 a.u. -0.0513 [10**(-40) cgs] Excited State S11: Rot.Str. 0.000567 a.u. 0.2673 [10**(-40) cgs] Excited State S12: Rot.Str. 0.000161 a.u. 0.0761 [10**(-40) cgs] Excited State S13: Rot.Str. -0.000089 a.u. -0.0417 [10**(-40) cgs] Excited State S14: Rot.Str. -0.000054 a.u. -0.0255 [10**(-40) cgs] Excited State S15: Rot.Str. -0.000306 a.u. -0.1442 [10**(-40) cgs] Excited State S16: Rot.Str. 0.000057 a.u. 0.0269 [10**(-40) cgs] Excited State S17: Rot.Str. -0.000077 a.u. -0.0362 [10**(-40) cgs] Excited State S18: Rot.Str. -0.003314 a.u. -1.5624 [10**(-40) cgs] Excited State S19: Rot.Str. 0.003320 a.u. 1.5654 [10**(-40) cgs] Excited State S20: Rot.Str. -0.000003 a.u. -0.0015 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 0.9901 Excited state 2 --------------- HOMO-3 -> LUMO 0.6873 HOMO-2 -> LUMO 0.6412 HOMO-6 -> LUMO 0.2832 Excited state 3 --------------- HOMO-1 -> LUMO 0.9830 Excited state 4 --------------- HOMO-3 -> LUMO 0.6500 HOMO-2 -> LUMO -0.6452 HOMO-9 -> LUMO -0.3226 Excited state 5 --------------- HOMO -> LUMO+1 -0.9581 Excited state 6 --------------- HOMO-6 -> LUMO 0.8682 HOMO-2 -> LUMO -0.3190 HOMO-9 -> LUMO 0.2695 Excited state 7 --------------- HOMO-4 -> LUMO 0.9336 HOMO -> LUMO+6 -0.2456 Excited state 8 --------------- HOMO-5 -> LUMO 0.9928 Excited state 9 --------------- HOMO -> LUMO+3 -0.9799 Excited state 10 ---------------- HOMO-8 -> LUMO -0.9548 Excited state 11 ---------------- HOMO -> LUMO+2 -0.9136 HOMO -> LUMO+6 0.3202 Excited state 12 ---------------- HOMO-7 -> LUMO 0.9799 Excited state 13 ---------------- HOMO-1 -> LUMO+1 -0.6413 HOMO-9 -> LUMO -0.6271 HOMO-6 -> LUMO 0.2457 Excited state 14 ---------------- HOMO-1 -> LUMO+1 -0.7493 HOMO-9 -> LUMO 0.5406 HOMO-6 -> LUMO -0.2154 Excited state 15 ---------------- HOMO -> LUMO+6 -0.7143 HOMO -> LUMO+4 -0.5241 HOMO -> LUMO+2 -0.3242 Excited state 16 ---------------- HOMO-2 -> LUMO+1 0.9462 HOMO -> LUMO+4 -0.2480 Excited state 17 ---------------- HOMO-10 -> LUMO 0.8815 HOMO -> LUMO+4 0.3760 Excited state 18 ---------------- HOMO -> LUMO+4 -0.5607 HOMO-3 -> LUMO+1 -0.4873 HOMO -> LUMO+6 0.3759 HOMO-10 -> LUMO 0.3750 HOMO-12 -> LUMO -0.2116 Excited state 19 ---------------- HOMO -> LUMO+5 0.9491 HOMO-11 -> LUMO 0.2011 Excited state 20 ---------------- HOMO-11 -> LUMO 0.9194 HOMO-9 -> LUMO -0.2982 Linear Response EigenSolver Setup =================================== Number of States : 10 Max. Number of Iterations : 150 Convergence Threshold : 2.0e-05 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 * 30 gerade trial vectors in reduced space * Info * 30 ungerade trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 1.13e-01 and 2.87e-02 * Info * 40 gerade trial vectors in reduced space * Info * 40 ungerade trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 2.76e-02 and 2.56e-03 * Info * 50 gerade trial vectors in reduced space * Info * 50 ungerade trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 9.12e-03 and 3.50e-04 * Info * 60 gerade trial vectors in reduced space * Info * 60 ungerade trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 1.36e-03 and 2.85e-05 * Info * 69 gerade trial vectors in reduced space * Info * 70 ungerade trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.67e-04 and 4.12e-06 * Info * 75 gerade trial vectors in reduced space * Info * 76 ungerade trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 3.03e-05 and 1.09e-06 * Info * 77 gerade trial vectors in reduced space * Info * 77 ungerade trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 1.83e-05 and 5.22e-07 * Info * Checkpoint written to file: esca-rixs_rsp_rixs_cvs.h5 * Info * Time spent in writing checkpoint file: 0.02 sec *** Linear response converged in 7 iterations. Time: 37.48 sec * Info * Response solution vectors written to file: esca-rixs.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 0.003397 0.001165 0.001963 Excited State S2: 0.076544 0.026165 0.044342 Excited State S3: -0.000613 -0.000217 -0.000382 Excited State S4: -0.012904 -0.002821 0.023932 Excited State S5: -0.017983 0.037065 0.009101 Excited State S6: -0.007424 0.059446 -0.021063 Excited State S7: 0.050243 0.016571 0.029284 Excited State S8: -0.058341 -0.020055 -0.033793 Excited State S9: 0.005412 -0.018110 0.001368 Excited State S10: -0.005673 -0.025207 0.024887 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 0.002559 0.000877 0.001477 Excited State S2: 0.075486 0.025801 0.043728 Excited State S3: -0.000701 -0.000246 -0.000432 Excited State S4: -0.013032 -0.002560 0.024002 Excited State S5: -0.018241 0.038054 0.008960 Excited State S6: -0.008128 0.060877 -0.020667 Excited State S7: 0.051349 0.016933 0.029918 Excited State S8: -0.059357 -0.020406 -0.034389 Excited State S9: 0.003568 -0.017000 0.003890 Excited State S10: -0.003800 -0.026934 0.022683 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.010933 -0.003756 -0.016712 Excited State S2: -0.342094 0.650371 0.206796 Excited State S3: -0.005214 0.014144 0.000435 Excited State S4: 0.077461 -0.162992 0.024670 Excited State S5: 0.063606 -0.048989 0.337563 Excited State S6: 0.589396 0.357009 0.820557 Excited State S7: 0.328342 -0.985564 -0.005099 Excited State S8: -0.296746 0.161370 0.416526 Excited State S9: -0.174220 -0.090582 -0.236020 Excited State S10: 0.207536 -0.109095 -0.094768 One-Photon Absorption --------------------- Excited State S1: 10.12438061 a.u. 275.49843 eV Osc.Str. 0.0001 Excited State S2: 10.14146367 a.u. 275.96328 eV Osc.Str. 0.0575 Excited State S3: 10.14639446 a.u. 276.09746 eV Osc.Str. 0.0000 Excited State S4: 10.21531301 a.u. 277.97283 eV Osc.Str. 0.0051 Excited State S5: 10.22775121 a.u. 278.31129 eV Osc.Str. 0.0121 Excited State S6: 10.24946857 a.u. 278.90225 eV Osc.Str. 0.0276 Excited State S7: 10.25098734 a.u. 278.94358 eV Osc.Str. 0.0250 Excited State S8: 10.25942128 a.u. 279.17308 eV Osc.Str. 0.0338 Excited State S9: 10.27791314 a.u. 279.67626 eV Osc.Str. 0.0025 Excited State S10: 10.28757003 a.u. 279.93904 eV Osc.Str. 0.0088 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S2: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S3: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S4: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S5: Rot.Str. 0.000000 a.u. 0.0000 [10**(-40) cgs] Excited State S6: Rot.Str. -0.000016 a.u. -0.0074 [10**(-40) cgs] Excited State S7: Rot.Str. 0.000019 a.u. 0.0088 [10**(-40) cgs] Excited State S8: Rot.Str. -0.000003 a.u. -0.0013 [10**(-40) cgs] Excited State S9: Rot.Str. 0.000000 a.u. 0.0000 [10**(-40) cgs] Excited State S10: Rot.Str. 0.000000 a.u. 0.0000 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- core_7 -> LUMO -0.9971 Excited state 2 --------------- core_6 -> LUMO 0.9939 Excited state 3 --------------- core_8 -> LUMO 0.9983 Excited state 4 --------------- core_8 -> LUMO+1 0.9636 Excited state 5 --------------- core_7 -> LUMO+1 -0.9526 core_7 -> LUMO+2 0.2392 Excited state 6 --------------- core_8 -> LUMO+4 0.8748 core_8 -> LUMO+2 0.4631 Excited state 7 --------------- core_8 -> LUMO+3 -0.8061 core_8 -> LUMO+5 -0.5788 Excited state 8 --------------- core_7 -> LUMO+3 0.9602 core_7 -> LUMO+5 -0.2267 Excited state 9 --------------- core_8 -> LUMO+2 0.8548 core_8 -> LUMO+4 -0.4474 Excited state 10 ---------------- core_7 -> LUMO+2 -0.9095 core_7 -> LUMO+8 0.2090 core_7 -> LUMO+1 -0.2063 Resonant Inelastic X-ray Scattering (RIXS) Setup ================================================ Scattering angle (theta) [rad] : 0.00 Lifetime broadening (gamma) [eV] : 0.12 Incoming photon energies [a.u.] : 10.1428, 10.1600 Incoming photon energies [eV] : 276.00, 276.47 Number of intermediate states : 10 Number of final states : 20 State index sets Intermediate/core states : [0 ... 9] Final/valence states : [0 ... 19] Orbital sets Core orbitals : [Core1 ... Core8] Valence orbitals : [HOMO-23 ... HOMO] Virtual orbitals : [LUMO ... LUMO+104] * Info * Running RIXS calculation in the two-shot approach J. Phys. Chem. A, 2025, 129, 8783-8797, DOI: 10.1021/acs.jpca.5c04528 * Info * Computed RIXS cross-sections for 20 final states at photon energy: 276.00 eV. RIXS cross-sections at incident X-ray energy 276.00 eV, energy-loss mode ------------------------------------------------------------------------ Ground State S0: 0.00000000 a.u. 0.00000 eV Cross-section 2.05e-05 Excited State S1: 0.16001143 a.u. 4.35413 eV Cross-section 1.25e-06 Excited State S2: 0.30585617 a.u. 8.32277 eV Cross-section 4.93e-06 Excited State S3: 0.30639564 a.u. 8.33745 eV Cross-section 5.43e-08 Excited State S4: 0.31620144 a.u. 8.60428 eV Cross-section 7.69e-06 Excited State S5: 0.32961040 a.u. 8.96916 eV Cross-section 4.20e-08 Excited State S6: 0.34837638 a.u. 9.47980 eV Cross-section 5.66e-06 Excited State S7: 0.35673130 a.u. 9.70715 eV Cross-section 2.58e-06 Excited State S8: 0.36197627 a.u. 9.84988 eV Cross-section 6.26e-10 Excited State S9: 0.37976961 a.u. 10.33406 eV Cross-section 8.88e-09 Excited State S10: 0.38051727 a.u. 10.35440 eV Cross-section 3.81e-07 Excited State S11: 0.38124094 a.u. 10.37409 eV Cross-section 2.52e-08 Excited State S12: 0.38276874 a.u. 10.41567 eV Cross-section 2.25e-08 Excited State S13: 0.38783382 a.u. 10.55350 eV Cross-section 1.14e-06 Excited State S14: 0.38856884 a.u. 10.57350 eV Cross-section 8.89e-07 Excited State S15: 0.39831855 a.u. 10.83880 eV Cross-section 1.54e-08 Excited State S16: 0.41066241 a.u. 11.17469 eV Cross-section 5.41e-09 Excited State S17: 0.41332900 a.u. 11.24726 eV Cross-section 4.07e-07 Excited State S18: 0.42078449 a.u. 11.45013 eV Cross-section 2.89e-08 Excited State S19: 0.42135857 a.u. 11.46575 eV Cross-section 2.98e-08 Excited State S20: 0.42260587 a.u. 11.49969 eV Cross-section 8.60e-09 * Info * Computed RIXS cross-sections for 20 final states at photon energy: 276.47 eV. RIXS cross-sections at incident X-ray energy 276.47 eV, energy-loss mode ------------------------------------------------------------------------ Ground State S0: 0.00000000 a.u. 0.00000 eV Cross-section 3.48e-07 Excited State S1: 0.16001143 a.u. 4.35413 eV Cross-section 2.56e-08 Excited State S2: 0.30585617 a.u. 8.32277 eV Cross-section 9.97e-08 Excited State S3: 0.30639564 a.u. 8.33745 eV Cross-section 1.24e-09 Excited State S4: 0.31620144 a.u. 8.60428 eV Cross-section 1.53e-07 Excited State S5: 0.32961040 a.u. 8.96916 eV Cross-section 2.63e-09 Excited State S6: 0.34837638 a.u. 9.47980 eV Cross-section 1.12e-07 Excited State S7: 0.35673130 a.u. 9.70715 eV Cross-section 5.38e-08 Excited State S8: 0.36197627 a.u. 9.84988 eV Cross-section 9.67e-12 Excited State S9: 0.37976961 a.u. 10.33406 eV Cross-section 1.10e-09 Excited State S10: 0.38051727 a.u. 10.35440 eV Cross-section 8.09e-09 Excited State S11: 0.38124094 a.u. 10.37409 eV Cross-section 4.93e-10 Excited State S12: 0.38276874 a.u. 10.41567 eV Cross-section 6.32e-10 Excited State S13: 0.38783382 a.u. 10.55350 eV Cross-section 2.50e-08 Excited State S14: 0.38856884 a.u. 10.57350 eV Cross-section 2.23e-08 Excited State S15: 0.39831855 a.u. 10.83880 eV Cross-section 6.45e-10 Excited State S16: 0.41066241 a.u. 11.17469 eV Cross-section 3.88e-09 Excited State S17: 0.41332900 a.u. 11.24726 eV Cross-section 6.82e-09 Excited State S18: 0.42078449 a.u. 11.45013 eV Cross-section 2.37e-09 Excited State S19: 0.42135857 a.u. 11.46575 eV Cross-section 1.36e-09 Excited State S20: 0.42260587 a.u. 11.49969 eV Cross-section 8.45e-11 * Info * RIXS results written to file: esca-rixs.h5 !========================================================================================================================! ! VeloxChem execution completed at Thu Jun 18 11:18:04 2026. ! !========================================================================================================================! ! Total execution time is 127.64 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. ! !========================================================================================================================!