!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon May 19 11:24:31 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file tq-uv-vis.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: absorption * Info * nstates: 10 * Info * nto: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 0.000000000000 0.000000000000 0.000000000000 C 0.000000000000 0.000000000000 1.372392000000 C 1.315167000000 0.000000000000 1.911076000000 C 2.315788000000 0.001031000000 0.954378000000 S 1.603295000000 0.033860000000 -0.650359000000 H -0.854687000000 0.017432000000 -0.665190000000 H -0.900911000000 0.012327000000 1.976681000000 H 1.519439000000 0.018972000000 2.976026000000 C 3.758271000000 -0.085520000000 1.221926000000 C 4.757912000000 0.378181000000 0.298373000000 C 4.208212000000 -0.631060000000 2.421991000000 C 6.149986000000 0.297452000000 0.639308000000 C 5.579107000000 -0.697727000000 2.756838000000 H 3.486422000000 -1.038667000000 3.122333000000 C 6.546284000000 -0.242044000000 1.887128000000 H 7.606314000000 -0.292342000000 2.115880000000 H 5.865260000000 -1.131054000000 3.711559000000 N 4.377322000000 0.889740000000 -0.902165000000 N 7.111962000000 0.730864000000 -0.227724000000 C 5.324149000000 1.295576000000 -1.721040000000 C 6.701080000000 1.216907000000 -1.379770000000 H 5.014508000000 1.702048000000 -2.682606000000 H 7.461494000000 1.563897000000 -2.077711000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 23 Number of alpha electrons : 55 Number of beta electrons : 55 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (7S,4P,1D) S (4S,3P,1D) (10S,7P,1D) H (2S,1P) (4S,1P) N (3S,2P,1D) (7S,4P,1D) Contracted Basis Functions : 254 Primitive Basis Functions : 428 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: 989.8543338512 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 (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 343360 points generated in 0.25 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.01 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -964.621087036753 a.u. Time: 2.30 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.01 sec. * Info * Orthogonalization matrix computed in 0.04 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -968.913276112848 0.0000000000 0.39161431 0.01243080 0.00000000 2 -968.924322722933 -0.0110466101 0.26997874 0.00752176 0.42624461 3 -968.933318445260 -0.0089957223 0.05726141 0.00156764 0.16929503 4 -968.933706777828 -0.0003883326 0.01648195 0.00049133 0.03032788 5 -968.933741772350 -0.0000349945 0.00635795 0.00023452 0.00944999 6 -968.933746703637 -0.0000049313 0.00245514 0.00010003 0.00346175 7 -968.933747642763 -0.0000009391 0.00100404 0.00003818 0.00159637 8 -968.933747795350 -0.0000001526 0.00050238 0.00001736 0.00071021 9 -968.933747834914 -0.0000000396 0.00016778 0.00000830 0.00034572 10 -968.933747838817 -0.0000000039 0.00007232 0.00000266 0.00010101 11 -968.933747839571 -0.0000000008 0.00001563 0.00000049 0.00004028 12 -968.933747839605 -0.0000000000 0.00000943 0.00000036 0.00001276 13 -968.933747839618 -0.0000000000 0.00000243 0.00000007 0.00000439 14 -968.933747839619 -0.0000000000 0.00000124 0.00000004 0.00000216 15 -968.933747839619 0.0000000000 0.00000046 0.00000002 0.00000076 * Info * Checkpoint written to file: tq-uv-vis_scf.h5 * Info * SCF results written to file: tq-uv-vis.h5 *** SCF converged in 15 iterations. Time: 42.77 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -968.9337478396 a.u. Electronic Energy : -1958.7880816908 a.u. Nuclear Repulsion Energy : 989.8543338512 a.u. ------------------------------------ Gradient Norm : 0.0000004573 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. 51: -------------------------- Occupation: 2.000 Energy: -0.33116 a.u. ( 1 C 1p-1: -0.23) ( 1 C 2p-1: -0.17) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.15) ( 9 C 1p-1: 0.21) ( 15 C 1p-1: -0.21) Molecular Orbital No. 52: -------------------------- Occupation: 2.000 Energy: -0.32061 a.u. ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.16) ( 11 C 1p-1: -0.20) ( 12 C 1p-1: 0.23) ( 12 C 2p-1: 0.16) ( 13 C 1p-1: -0.24) ( 13 C 2p-1: -0.16) ( 20 C 1p-1: -0.23) ( 20 C 2p-1: -0.16) ( 21 C 1p-1: -0.19) Molecular Orbital No. 53: -------------------------- Occupation: 2.000 Energy: -0.31785 a.u. ( 5 S 3p-1: -0.17) ( 9 C 3s : 0.21) ( 10 C 1p+1: -0.17) ( 12 C 1p+1: 0.19) ( 18 N 3s : -0.19) ( 18 N 1p+1: -0.29) ( 18 N 2p+1: 0.21) ( 19 N 3s : -0.15) ( 19 N 1p+1: 0.31) ( 19 N 2p+1: -0.23) ( 20 C 1p+1: -0.18) ( 21 C 1p+1: 0.17) Molecular Orbital No. 54: -------------------------- Occupation: 2.000 Energy: -0.30081 a.u. ( 2 C 1p-1: -0.26) ( 2 C 2p-1: -0.19) ( 3 C 1p-1: -0.27) ( 3 C 2p-1: -0.19) ( 5 S 1p-1: 0.19) ( 5 S 2p-1: 0.34) ( 5 S 3p-1: 0.46) ( 18 N 1p+1: -0.16) Molecular Orbital No. 55: -------------------------- Occupation: 2.000 Energy: -0.26486 a.u. ( 1 C 1p-1: -0.28) ( 1 C 2p-1: -0.23) ( 2 C 1p-1: -0.16) ( 3 C 1p-1: 0.20) ( 4 C 1p-1: 0.28) ( 4 C 2p-1: 0.23) ( 9 C 1p-1: -0.17) ( 11 C 1p-1: -0.17) ( 15 C 1p-1: 0.20) ( 15 C 2p-1: 0.17) Molecular Orbital No. 56: -------------------------- Occupation: 0.000 Energy: -0.04207 a.u. ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.23) ( 11 C 1p-1: -0.16) ( 11 C 2p-1: -0.17) ( 15 C 1p-1: 0.20) ( 15 C 2p-1: 0.24) ( 18 N 1p-1: 0.25) ( 18 N 2p-1: -0.26) ( 19 N 1p-1: 0.25) ( 19 N 2p-1: -0.26) ( 20 C 1p-1: 0.19) ( 20 C 2p-1: 0.19) ( 21 C 1p-1: 0.16) ( 21 C 2p-1: 0.16) Molecular Orbital No. 57: -------------------------- Occupation: 0.000 Energy: 0.00871 a.u. ( 4 C 3s : 0.23) ( 10 C 1p-1: 0.29) ( 10 C 2p-1: 0.36) ( 11 C 1p-1: -0.21) ( 11 C 2p-1: -0.27) ( 11 C 2p0 : -0.17) ( 12 C 1p-1: -0.25) ( 12 C 2p-1: -0.32) ( 13 C 1p-1: 0.21) ( 13 C 2p-1: 0.29) ( 20 C 1p-1: -0.23) ( 20 C 2p-1: -0.31) ( 21 C 1p-1: 0.26) ( 21 C 2p-1: 0.34) ( 21 C 2p0 : 0.15) Molecular Orbital No. 58: -------------------------- Occupation: 0.000 Energy: 0.01568 a.u. ( 1 C 1p-1: -0.24) ( 1 C 2p-1: -0.30) ( 3 C 1p-1: 0.19) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.32) ( 5 S 2p-1: 0.17) ( 5 S 3p-1: 0.34) ( 11 C 2p-1: 0.16) ( 12 C 1p-1: 0.16) ( 12 C 2p-1: 0.20) ( 15 C 2p-1: -0.17) ( 18 N 1p-1: 0.20) ( 18 N 2p-1: -0.24) ( 19 N 1p-1: 0.20) ( 19 N 2p-1: -0.24) Molecular Orbital No. 59: -------------------------- Occupation: 0.000 Energy: 0.07064 a.u. ( 1 C 1p-1: -0.26) ( 1 C 2p-1: -0.43) ( 2 C 1p-1: 0.27) ( 2 C 2p-1: 0.42) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.27) ( 5 S 3p-1: 0.31) ( 9 C 3s : -0.20) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.34) ( 10 C 2p-1: -0.20) ( 12 C 1p-1: -0.15) ( 12 C 2p-1: -0.20) ( 13 C 2p-1: -0.24) ( 15 C 1p-1: 0.22) ( 15 C 2p-1: 0.35) ( 15 C 2p0 : 0.17) Molecular Orbital No. 60: -------------------------- Occupation: 0.000 Energy: 0.10390 a.u. ( 1 C 3s : 0.50) ( 2 C 2p-1: -0.20) ( 2 C 2p0 : 0.18) ( 3 C 3s : 0.26) ( 3 C 2p+1: 0.22) ( 3 C 2p-1: 0.20) ( 3 C 2p0 : 0.33) ( 4 C 2s : -0.16) ( 4 C 3s : -0.34) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.33) ( 5 S 4s : 0.22) ( 5 S 3p+1: 0.42) ( 5 S 3p0 : 0.39) ( 6 H 2s : -0.27) ( 8 H 2s : -0.67) ( 9 C 3s : 0.34) ( 9 C 2p+1: 0.28) ( 10 C 3s : -0.15) ( 10 C 2p0 : -0.28) ( 11 C 3s : 0.36) ( 11 C 2p+1: -0.45) ( 11 C 2p-1: -0.19) ( 11 C 2p0 : 0.32) ( 12 C 3s : 0.19) ( 12 C 2p0 : 0.17) ( 13 C 3s : 0.93) ( 13 C 2p0 : 0.19) ( 14 H 2s : -0.97) ( 15 C 2p+1: 0.30) ( 16 H 2s : -0.49) ( 17 H 2s : -0.86) ( 18 N 3s : -0.27) ( 20 C 3s : 0.17) Ground State Dipole Moment ---------------------------- X : -0.080238 a.u. -0.203946 Debye Y : -0.021297 a.u. -0.054131 Debye Z : 0.148792 a.u. 0.378192 Debye Total : 0.170384 a.u. 0.433074 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 (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 343360 points generated in 0.23 sec. * Info * Processing 10 Fock builds... * Info * 10 gerade trial vectors in reduced space * Info * 10 ungerade trial vectors in reduced space * Info * 5.25 MB of memory used for subspace procedure on the master node * Info * 116.29 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 3.90e-01 and 1.21e-01 Excitation 1 : 0.14967523 Residual Norm: 0.15176757 Excitation 2 : 0.15304166 Residual Norm: 0.24641384 Excitation 3 : 0.17893918 Residual Norm: 0.21243762 Excitation 4 : 0.18819019 Residual Norm: 0.17580168 Excitation 5 : 0.19561165 Residual Norm: 0.12128595 Excitation 6 : 0.20626312 Residual Norm: 0.32905699 Excitation 7 : 0.22587197 Residual Norm: 0.38617398 Excitation 8 : 0.23301942 Residual Norm: 0.38969963 Excitation 9 : 0.24064240 Residual Norm: 0.18646189 Excitation 10 : 0.24576672 Residual Norm: 0.36660057 * Info * Processing 10 Fock builds... * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space * Info * 8.76 MB of memory used for subspace procedure on the master node * Info * 116.07 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 1.06e-01 and 4.04e-02 Excitation 1 : 0.13822196 Residual Norm: 0.06861377 Excitation 2 : 0.13983591 Residual Norm: 0.08002569 Excitation 3 : 0.16804753 Residual Norm: 0.09342239 Excitation 4 : 0.17966788 Residual Norm: 0.05986544 Excitation 5 : 0.18574688 Residual Norm: 0.07510130 Excitation 6 : 0.18880629 Residual Norm: 0.06378372 Excitation 7 : 0.20233212 Residual Norm: 0.07281231 Excitation 8 : 0.20295142 Residual Norm: 0.07754903 Excitation 9 : 0.22143559 Residual Norm: 0.10649474 Excitation 10 : 0.23749241 Residual Norm: 0.04040945 * Info * Processing 10 Fock builds... * Info * 30 gerade trial vectors in reduced space * Info * 30 ungerade trial vectors in reduced space * Info * 12.26 MB of memory used for subspace procedure on the master node * Info * 116.31 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 6.02e-02 and 2.55e-02 Excitation 1 : 0.13681556 Residual Norm: 0.02554564 Excitation 2 : 0.13811146 Residual Norm: 0.02980411 Excitation 3 : 0.16395410 Residual Norm: 0.04768423 Excitation 4 : 0.17821527 Residual Norm: 0.03379718 Excitation 5 : 0.18364879 Residual Norm: 0.04350661 Excitation 6 : 0.18746326 Residual Norm: 0.02924274 Excitation 7 : 0.19997585 Residual Norm: 0.03834115 Excitation 8 : 0.20029561 Residual Norm: 0.04084119 Excitation 9 : 0.21643535 Residual Norm: 0.06019182 Excitation 10 : 0.23575682 Residual Norm: 0.04827624 * Info * Processing 10 Fock builds... * Info * 40 gerade trial vectors in reduced space * Info * 40 ungerade trial vectors in reduced space * Info * 15.76 MB of memory used for subspace procedure on the master node * Info * 116.37 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 1.36e-01 and 1.03e-02 Excitation 1 : 0.13662846 Residual Norm: 0.01031712 Excitation 2 : 0.13785662 Residual Norm: 0.01191116 Excitation 3 : 0.16356707 Residual Norm: 0.01634478 Excitation 4 : 0.17756656 Residual Norm: 0.02507057 Excitation 5 : 0.18305548 Residual Norm: 0.02268402 Excitation 6 : 0.18667308 Residual Norm: 0.03216158 Excitation 7 : 0.19932505 Residual Norm: 0.03353847 Excitation 8 : 0.19962460 Residual Norm: 0.03112221 Excitation 9 : 0.20904869 Residual Norm: 0.13573402 Excitation 10 : 0.22001863 Residual Norm: 0.13405387 * Info * Processing 10 Fock builds... * Info * 50 gerade trial vectors in reduced space * Info * 50 ungerade trial vectors in reduced space * Info * 19.26 MB of memory used for subspace procedure on the master node * Info * 116.48 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 5.29e-02 and 2.60e-03 Excitation 1 : 0.13660211 Residual Norm: 0.00285133 Excitation 2 : 0.13782565 Residual Norm: 0.00260470 Excitation 3 : 0.16350189 Residual Norm: 0.00564033 Excitation 4 : 0.17737915 Residual Norm: 0.00946587 Excitation 5 : 0.18286943 Residual Norm: 0.01017413 Excitation 6 : 0.18629804 Residual Norm: 0.01447565 Excitation 7 : 0.19870998 Residual Norm: 0.02833335 Excitation 8 : 0.19924233 Residual Norm: 0.01487678 Excitation 9 : 0.20226427 Residual Norm: 0.05289291 Excitation 10 : 0.21611205 Residual Norm: 0.03203637 * Info * Processing 10 Fock builds... * Info * 60 gerade trial vectors in reduced space * Info * 60 ungerade trial vectors in reduced space * Info * 22.77 MB of memory used for subspace procedure on the master node * Info * 116.50 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 2.10e-02 and 6.73e-04 Excitation 1 : 0.13660018 Residual Norm: 0.00082140 Excitation 2 : 0.13782407 Residual Norm: 0.00067335 Excitation 3 : 0.16349419 Residual Norm: 0.00123462 Excitation 4 : 0.17734700 Residual Norm: 0.00395548 Excitation 5 : 0.18283407 Residual Norm: 0.00412688 Excitation 6 : 0.18621565 Residual Norm: 0.00684503 Excitation 7 : 0.19835342 Residual Norm: 0.01551584 Excitation 8 : 0.19915446 Residual Norm: 0.00592637 Excitation 9 : 0.20132142 Residual Norm: 0.02100477 Excitation 10 : 0.21572809 Residual Norm: 0.01344015 * Info * Processing 10 Fock builds... * Info * 70 gerade trial vectors in reduced space * Info * 70 ungerade trial vectors in reduced space * Info * 26.27 MB of memory used for subspace procedure on the master node * Info * 116.44 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 6.83e-03 and 1.55e-04 Excitation 1 : 0.13660003 Residual Norm: 0.00018858 Excitation 2 : 0.13782397 Residual Norm: 0.00015514 Excitation 3 : 0.16349378 Residual Norm: 0.00024599 Excitation 4 : 0.17734286 Residual Norm: 0.00107739 Excitation 5 : 0.18282929 Residual Norm: 0.00115993 Excitation 6 : 0.18620267 Residual Norm: 0.00197556 Excitation 7 : 0.19827338 Residual Norm: 0.00551858 Excitation 8 : 0.19914411 Residual Norm: 0.00176028 Excitation 9 : 0.20118146 Residual Norm: 0.00682780 Excitation 10 : 0.21566093 Residual Norm: 0.00523412 * Info * Processing 10 Fock builds... * Info * 80 gerade trial vectors in reduced space * Info * 80 ungerade trial vectors in reduced space * Info * 29.77 MB of memory used for subspace procedure on the master node * Info * 116.34 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 2.11e-03 and 3.40e-05 Excitation 1 : 0.13660002 Residual Norm: 0.00004318 converged Excitation 2 : 0.13782396 Residual Norm: 0.00003396 converged Excitation 3 : 0.16349377 Residual Norm: 0.00005491 converged Excitation 4 : 0.17734254 Residual Norm: 0.00029576 Excitation 5 : 0.18282893 Residual Norm: 0.00033423 Excitation 6 : 0.18620156 Residual Norm: 0.00056431 Excitation 7 : 0.19826430 Residual Norm: 0.00161843 Excitation 8 : 0.19914317 Residual Norm: 0.00057217 Excitation 9 : 0.20116692 Residual Norm: 0.00210536 Excitation 10 : 0.21565227 Residual Norm: 0.00162298 * Info * Processing 7 Fock builds... * Info * 86 gerade trial vectors in reduced space * Info * 87 ungerade trial vectors in reduced space * Info * 32.05 MB of memory used for subspace procedure on the master node * Info * 116.43 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 8.16e-04 and 2.54e-05 Excitation 1 : 0.13660002 Residual Norm: 0.00002560 converged Excitation 2 : 0.13782396 Residual Norm: 0.00002543 converged Excitation 3 : 0.16349377 Residual Norm: 0.00004739 converged Excitation 4 : 0.17734252 Residual Norm: 0.00009516 converged Excitation 5 : 0.18282890 Residual Norm: 0.00010388 Excitation 6 : 0.18620147 Residual Norm: 0.00019030 Excitation 7 : 0.19826350 Residual Norm: 0.00056673 Excitation 8 : 0.19914307 Residual Norm: 0.00021537 Excitation 9 : 0.20116548 Residual Norm: 0.00081552 Excitation 10 : 0.21565138 Residual Norm: 0.00067966 * Info * Processing 6 Fock builds... * Info * 92 gerade trial vectors in reduced space * Info * 93 ungerade trial vectors in reduced space * Info * 34.15 MB of memory used for subspace procedure on the master node * Info * 116.40 GB of memory available for the solver on the master node *** Iteration: 10 * Residuals (Max,Min): 2.78e-04 and 2.41e-05 Excitation 1 : 0.13660002 Residual Norm: 0.00002406 converged Excitation 2 : 0.13782396 Residual Norm: 0.00002444 converged Excitation 3 : 0.16349377 Residual Norm: 0.00004585 converged Excitation 4 : 0.17734252 Residual Norm: 0.00003258 converged Excitation 5 : 0.18282889 Residual Norm: 0.00002789 converged Excitation 6 : 0.18620146 Residual Norm: 0.00005762 converged Excitation 7 : 0.19826340 Residual Norm: 0.00018555 Excitation 8 : 0.19914306 Residual Norm: 0.00006411 converged Excitation 9 : 0.20116527 Residual Norm: 0.00027847 Excitation 10 : 0.21565124 Residual Norm: 0.00024823 * Info * Processing 3 Fock builds... * Info * 94 gerade trial vectors in reduced space * Info * 96 ungerade trial vectors in reduced space * Info * 35.03 MB of memory used for subspace procedure on the master node * Info * 116.45 GB of memory available for the solver on the master node *** Iteration: 11 * Residuals (Max,Min): 9.25e-05 and 1.71e-05 Excitation 1 : 0.13660002 Residual Norm: 0.00002375 converged Excitation 2 : 0.13782396 Residual Norm: 0.00002386 converged Excitation 3 : 0.16349377 Residual Norm: 0.00004606 converged Excitation 4 : 0.17734252 Residual Norm: 0.00001789 converged Excitation 5 : 0.18282889 Residual Norm: 0.00001705 converged Excitation 6 : 0.18620145 Residual Norm: 0.00001947 converged Excitation 7 : 0.19826339 Residual Norm: 0.00005911 converged Excitation 8 : 0.19914306 Residual Norm: 0.00003315 converged Excitation 9 : 0.20116525 Residual Norm: 0.00009245 converged Excitation 10 : 0.21565122 Residual Norm: 0.00008670 converged * Info * Checkpoint written to file: tq-uv-vis_rsp.h5 * Info * Time spent in writing checkpoint file: 0.05 sec *** Linear response converged in 11 iterations. Time: 334.58 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: tq-uv-vis.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: 1.180685 0.119381 0.156062 Excited State S2: -1.087419 0.100076 -0.017820 Excited State S3: -0.056410 -0.177439 0.363189 Excited State S4: 0.080530 0.036645 0.222284 Excited State S5: 1.266172 0.084381 0.039395 Excited State S6: 0.204986 -0.010827 -0.095759 Excited State S7: -0.278191 -0.337820 0.555830 Excited State S8: -0.134936 -0.636292 1.412336 Excited State S9: -0.429087 -0.114011 0.342233 Excited State S10: -0.303579 -0.064543 0.182074 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: 1.228058 0.213853 0.193721 Excited State S2: -1.124406 0.204590 0.030153 Excited State S3: -0.042829 -0.144496 0.307194 Excited State S4: 0.085567 0.028071 0.187111 Excited State S5: 1.194773 0.077866 0.042289 Excited State S6: 0.197332 -0.026879 -0.088928 Excited State S7: -0.277124 -0.328983 0.514731 Excited State S8: -0.108936 -0.630391 1.353899 Excited State S9: -0.421554 -0.097554 0.308159 Excited State S10: -0.292846 -0.092805 0.162841 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: 0.052530 0.149716 0.164851 Excited State S2: 0.082486 -0.258474 0.172852 Excited State S3: 0.027811 -0.209965 -0.087192 Excited State S4: 0.003813 0.453332 -0.103734 Excited State S5: -0.087411 0.598899 0.280071 Excited State S6: 0.047602 0.141256 -0.246376 Excited State S7: 0.181986 -0.656331 -0.740230 Excited State S8: 0.104399 -1.577688 -0.587651 Excited State S9: -0.050959 -0.588842 0.287591 Excited State S10: -0.050515 -0.032683 -0.140610 One-Photon Absorption --------------------- Excited State S1: 0.13660002 a.u. 3.71708 eV Osc.Str. 0.1305 Excited State S2: 0.13782396 a.u. 3.75038 eV Osc.Str. 0.1096 Excited State S3: 0.16349377 a.u. 4.44889 eV Osc.Str. 0.0182 Excited State S4: 0.17734252 a.u. 4.82574 eV Osc.Str. 0.0068 Excited State S5: 0.18282889 a.u. 4.97503 eV Osc.Str. 0.1965 Excited State S6: 0.18620145 a.u. 5.06680 eV Osc.Str. 0.0064 Excited State S7: 0.19826339 a.u. 5.39502 eV Osc.Str. 0.0661 Excited State S8: 0.19914306 a.u. 5.41896 eV Osc.Str. 0.3210 Excited State S9: 0.20116525 a.u. 5.47399 eV Osc.Str. 0.0421 Excited State S10: 0.21565122 a.u. 5.86817 eV Osc.Str. 0.0186 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.128462 a.u. 60.5625 [10**(-40) cgs] Excited State S2: Rot.Str. -0.140417 a.u. -66.1987 [10**(-40) cgs] Excited State S3: Rot.Str. 0.002363 a.u. 1.1140 [10**(-40) cgs] Excited State S4: Rot.Str. -0.006358 a.u. -2.9975 [10**(-40) cgs] Excited State S5: Rot.Str. -0.045958 a.u. -21.6667 [10**(-40) cgs] Excited State S6: Rot.Str. 0.027506 a.u. 12.9676 [10**(-40) cgs] Excited State S7: Rot.Str. -0.215530 a.u. -101.6102 [10**(-40) cgs] Excited State S8: Rot.Str. 0.187567 a.u. 88.4272 [10**(-40) cgs] Excited State S9: Rot.Str. 0.167549 a.u. 78.9899 [10**(-40) cgs] Excited State S10: Rot.Str. -0.005071 a.u. -2.3905 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO -0.7368 HOMO-2 -> LUMO -0.5258 HOMO-1 -> LUMO -0.3134 Excited state 2 --------------- HOMO -> LUMO 0.6485 HOMO-2 -> LUMO -0.6187 HOMO-1 -> LUMO -0.3353 Excited state 3 --------------- HOMO-3 -> LUMO -0.7092 HOMO -> LUMO+1 0.5896 HOMO-4 -> LUMO+1 -0.2419 Excited state 4 --------------- HOMO-1 -> LUMO -0.7946 HOMO-2 -> LUMO 0.3812 HOMO-1 -> LUMO+2 0.2141 Excited state 5 --------------- HOMO -> LUMO+2 0.8576 HOMO-4 -> LUMO -0.3405 HOMO -> LUMO+1 0.2058 Excited state 6 --------------- HOMO-2 -> LUMO+1 0.7652 HOMO-1 -> LUMO+1 0.4027 HOMO-5 -> LUMO 0.2728 HOMO-1 -> LUMO 0.2310 Excited state 7 --------------- HOMO-4 -> LUMO -0.5313 HOMO-5 -> LUMO 0.4986 HOMO -> LUMO+1 -0.3668 HOMO-3 -> LUMO -0.3387 Excited state 8 --------------- HOMO -> LUMO+1 -0.6030 HOMO-4 -> LUMO 0.4358 HOMO-3 -> LUMO -0.4346 HOMO -> LUMO+2 0.3472 Excited state 9 --------------- HOMO-5 -> LUMO -0.5880 HOMO-4 -> LUMO -0.5155 HOMO-2 -> LUMO+1 0.2426 HOMO -> LUMO+2 -0.2391 Excited state 10 ---------------- HOMO-1 -> LUMO+2 0.7522 HOMO-2 -> LUMO+2 0.4075 HOMO-2 -> LUMO -0.3011 !========================================================================================================================! ! VeloxChem execution completed at Mon May 19 11:30:52 2025. ! !========================================================================================================================! ! Total execution time is 380.25 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. ! !========================================================================================================================!