!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon May 19 14:41:10 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file acro-ir.inp... * Info * @jobs * Info * task: vibrational * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * @end * Info * @vibrational * Info * do_ir: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C -7.193469896121 -0.606513185315 0.051392766908 C -5.875615515175 -0.849065291590 0.042481132685 C -4.889535693619 0.245221229217 -0.080553519627 O -3.691300371749 0.086578691883 -0.094301147046 H -5.343436560117 1.269725354663 -0.163335974501 H -7.932396644059 -1.406925824035 0.141819097832 H -7.577705619481 0.416356866537 -0.032850542800 H -5.465794362629 -1.861160187416 0.125149091897 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 8 Number of alpha electrons : 15 Number of beta electrons : 15 * 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) O (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 76 Primitive Basis Functions : 124 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: 102.7338220016 a.u. * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 113597 points generated in 0.06 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: -190.519433708976 a.u. Time: 0.10 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 -191.757704033234 0.0000000000 0.34835803 0.04292201 0.00000000 2 -191.753942793786 0.0037612394 0.40558684 0.04408646 0.23729898 3 -191.770399465417 -0.0164566716 0.11163178 0.00999188 0.15696645 4 -191.771566527350 -0.0011670619 0.01984292 0.00174511 0.05105135 5 -191.771603873495 -0.0000373461 0.01031291 0.00092975 0.01403270 6 -191.771618688810 -0.0000148153 0.00103560 0.00006468 0.00355610 7 -191.771618823183 -0.0000001344 0.00018982 0.00001086 0.00035271 8 -191.771618827506 -0.0000000043 0.00006201 0.00000397 0.00009238 9 -191.771618827996 -0.0000000005 0.00001290 0.00000099 0.00002345 10 -191.771618828017 -0.0000000000 0.00000170 0.00000012 0.00000864 11 -191.771618828017 -0.0000000000 0.00000018 0.00000002 0.00000123 * Info * Checkpoint written to file: acro-ir_scf.h5 * Info * SCF results written to file: acro-ir.h5 *** SCF converged in 11 iterations. Time: 0.92 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -191.7716188280 a.u. Electronic Energy : -294.5054408296 a.u. Nuclear Repulsion Energy : 102.7338220016 a.u. ------------------------------------ Gradient Norm : 0.0000001829 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. 11: -------------------------- Occupation: 2.000 Energy: -0.42478 a.u. ( 1 C 1p+1: -0.23) ( 2 C 1p+1: 0.21) ( 3 C 1p+1: -0.32) ( 4 O 2s : 0.17) ( 4 O 3s : 0.20) ( 4 O 1p+1: 0.44) ( 4 O 2p+1: 0.24) ( 5 H 1s : 0.16) Molecular Orbital No. 12: -------------------------- Occupation: 2.000 Energy: -0.40675 a.u. ( 2 C 1p0 : 0.18) ( 3 C 1p0 : 0.37) ( 3 C 2p0 : 0.21) ( 4 O 1p0 : 0.43) ( 4 O 2p0 : 0.26) Molecular Orbital No. 13: -------------------------- Occupation: 2.000 Energy: -0.39677 a.u. ( 1 C 1p-1: -0.31) ( 2 C 1p-1: 0.28) ( 3 C 1p-1: -0.16) ( 4 O 1p-1: -0.16) ( 6 H 1s : 0.22) ( 7 H 1s : -0.28) ( 7 H 2s : -0.16) ( 8 H 1s : -0.30) Molecular Orbital No. 14: -------------------------- Occupation: 2.000 Energy: -0.30083 a.u. ( 1 C 1p0 : 0.38) ( 1 C 2p0 : 0.26) ( 2 C 1p0 : 0.37) ( 2 C 2p0 : 0.24) ( 4 O 1p0 : -0.27) ( 4 O 2p0 : -0.19) Molecular Orbital No. 15: -------------------------- Occupation: 2.000 Energy: -0.26272 a.u. ( 2 C 3s : 0.41) ( 2 C 1p+1: 0.16) ( 2 C 1p-1: 0.16) ( 4 O 1p-1: 0.57) ( 4 O 2p-1: 0.40) ( 5 H 1s : -0.25) ( 5 H 2s : -0.21) Molecular Orbital No. 16: -------------------------- Occupation: 0.000 Energy: -0.07239 a.u. ( 1 C 1p0 : 0.38) ( 1 C 2p0 : 0.45) ( 2 C 1p0 : -0.23) ( 2 C 2p0 : -0.29) ( 3 C 1p0 : -0.33) ( 3 C 2p0 : -0.29) ( 4 O 1p0 : 0.34) ( 4 O 2p0 : 0.32) Molecular Orbital No. 17: -------------------------- Occupation: 0.000 Energy: 0.04687 a.u. ( 1 C 1p0 : 0.21) ( 1 C 2p0 : 0.47) ( 2 C 1p0 : -0.41) ( 2 C 2p0 : -0.68) ( 3 C 1p0 : 0.42) ( 3 C 2p0 : 0.60) ( 4 O 1p0 : -0.26) ( 4 O 2p0 : -0.33) Molecular Orbital No. 18: -------------------------- Occupation: 0.000 Energy: 0.06972 a.u. ( 1 C 2s : 0.24) ( 1 C 3s : 1.89) ( 1 C 1p+1: -0.16) ( 1 C 2p+1: -0.40) ( 1 C 2p-1: 0.28) ( 2 C 3s : -0.28) ( 2 C 2p+1: 0.17) ( 3 C 3s : 0.79) ( 3 C 1p-1: 0.18) ( 3 C 2p+1: -0.20) ( 3 C 2p-1: 0.44) ( 5 H 2s : -1.00) ( 6 H 2s : -1.02) ( 7 H 2s : -1.43) Molecular Orbital No. 19: -------------------------- Occupation: 0.000 Energy: 0.07473 a.u. ( 1 C 3s : 0.66) ( 1 C 1p-1: -0.20) ( 1 C 2p+1: -0.36) ( 1 C 2p-1: -0.52) ( 2 C 3s : 1.11) ( 2 C 1p-1: -0.19) ( 2 C 2p+1: 0.31) ( 2 C 2p-1: -0.36) ( 3 C 3s : -0.52) ( 3 C 2p+1: 0.22) ( 5 H 2s : 0.65) ( 6 H 2s : -1.31) ( 7 H 2s : 0.32) ( 8 H 2s : -1.38) Molecular Orbital No. 20: -------------------------- Occupation: 0.000 Energy: 0.12164 a.u. ( 1 C 3s : 1.05) ( 1 C 2p-1: 0.27) ( 2 C 3s : -0.18) ( 2 C 1p-1: 0.16) ( 2 C 2p-1: 0.68) ( 3 C 2s : -0.23) ( 3 C 3s : -1.52) ( 3 C 1p-1: -0.18) ( 3 C 2p+1: 0.79) ( 3 C 2p-1: -0.51) ( 4 O 3s : -0.30) ( 5 H 2s : 1.82) ( 6 H 2s : -0.19) ( 7 H 2s : -1.19) ( 8 H 2s : 0.78) Ground State Dipole Moment ---------------------------- X : -1.195367 a.u. -3.038321 Debye Y : -0.098606 a.u. -0.250630 Debye Z : 0.037150 a.u. 0.094426 Debye Total : 1.200003 a.u. 3.050102 Debye Vibrational Analysis Driver ============================= The following will be computed: - Vibrational frequencies and normal modes - Force constants - IR intensities SCF Hessian Driver ==================== Hessian Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Computing analytical Hessian... Reference: P. Deglmann, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2002, 362, 511-518. Coupled-Perturbed Kohn-Sham Solver Setup ========================================== Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 113597 points generated in 0.05 sec. * Info * CPHF/CPKS integral derivatives computed in 1.69 sec. * Info * CPHF/CPKS right-hand side computed in 1.88 sec. * Info * Processing 21 Fock builds... * Info * 21 trial vectors in reduced space * Info * 484.58 kB of memory used for subspace procedure on the master node * Info * 116.54 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 6.67e-01 and 5.78e-02 * Info * Processing 21 Fock builds... * Info * 42 trial vectors in reduced space * Info * 792.02 kB of memory used for subspace procedure on the master node * Info * 116.55 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 5.09e-02 and 7.19e-03 * Info * Processing 21 Fock builds... * Info * 63 trial vectors in reduced space * Info * 1.10 MB of memory used for subspace procedure on the master node * Info * 116.58 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 4.70e-03 and 4.69e-04 * Info * Processing 17 Fock builds... * Info * 80 trial vectors in reduced space * Info * 1.41 MB of memory used for subspace procedure on the master node * Info * 116.59 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 3.42e-04 and 3.57e-05 * Info * Processing 16 Fock builds... * Info * 96 trial vectors in reduced space * Info * 1.76 MB of memory used for subspace procedure on the master node * Info * 116.60 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 9.31e-05 and 7.00e-06 * Info * Checkpoint written to file: acro-ir_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 5 iterations. Time: 10.52 sec * Info * First order derivative contributions to the Hessian computed in 0.00 sec. * Info * Second order derivative contributions to the Hessian computed in 11.99 sec. *** Time spent in Hessian calculation: 22.52 sec *** Free Energy Analysis ====================== Note: Rotational symmetry is set to 1 regardless of true symmetry No Imaginary Frequencies Free energy contributions calculated at @ 298.15 K: Zero-point vibrational energy: 38.3700 kcal/mol H (Trans + Rot + Vib = Tot): 1.4812 + 0.8887 + 0.9566 = 3.3266 kcal/mol S (Trans + Rot + Vib = Tot): 38.0192 + 23.3631 + 5.0979 = 66.4801 cal/mol/K TS (Trans + Rot + Vib = Tot): 11.3354 + 6.9657 + 1.5199 = 19.8211 kcal/mol Ground State Electronic Energy : E0 = -191.77161883 au ( -120338.5077 kcal/mol) Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = 0.03486092 au ( 21.8756 kcal/mol) Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -191.73675791 au ( -120316.6321 kcal/mol) Vibrational Analysis ====================== * Info * The 5 dominant normal modes are printed below. Vibrational Mode 5 ---------------------------------------------------- Harmonic frequency: 916.93 cm**-1 Reduced mass: 1.5446 amu Force constant: 0.7651 mdyne/A IR intensity: 20.1488 km/mol Normal mode: X Y Z 1 C -0.0818 -0.1085 0.0118 2 C -0.0443 -0.0729 0.0077 3 C 0.0449 0.1359 -0.0135 4 O 0.0376 -0.0128 0.0003 5 H 0.1815 0.1956 -0.0221 6 H -0.6102 0.3734 -0.0197 7 H 0.5193 0.1248 -0.0236 8 H 0.2818 0.0509 -0.0113 Vibrational Mode 6 ---------------------------------------------------- Harmonic frequency: 989.42 cm**-1 Reduced mass: 1.3104 amu Force constant: 0.7558 mdyne/A IR intensity: 38.2833 km/mol Normal mode: X Y Z 1 C 0.0037 0.0144 0.1576 2 C -0.0004 -0.0017 -0.0186 3 C -0.0010 -0.0039 -0.0430 4 O 0.0003 0.0011 0.0122 5 H 0.0037 0.0143 0.1567 6 H -0.0150 -0.0582 -0.6380 7 H -0.0169 -0.0653 -0.7160 8 H -0.0033 -0.0128 -0.1404 Vibrational Mode 9 ---------------------------------------------------- Harmonic frequency: 1160.45 cm**-1 Reduced mass: 1.9423 amu Force constant: 1.5411 mdyne/A IR intensity: 34.4776 km/mol Normal mode: X Y Z 1 C 0.0470 0.0376 -0.0045 2 C -0.0199 -0.1756 0.0165 3 C 0.0389 0.2147 -0.0205 4 O -0.0121 -0.0335 0.0033 5 H 0.1153 0.2551 -0.0260 6 H 0.2120 -0.1172 0.0057 7 H -0.2011 -0.0597 0.0102 8 H -0.7197 -0.4607 0.0590 Vibrational Mode 14 ---------------------------------------------------- Harmonic frequency: 1823.14 cm**-1 Reduced mass: 10.0961 amu Force constant: 19.7717 mdyne/A IR intensity: 221.6294 km/mol Normal mode: X Y Z 1 C -0.0227 0.0111 -0.0005 2 C 0.0984 0.0008 -0.0024 3 C -0.7108 0.0421 0.0129 4 O 0.4722 -0.0583 -0.0058 5 H 0.2396 0.3728 -0.0396 6 H 0.0063 -0.0162 0.0013 7 H 0.0395 0.0247 -0.0032 8 H -0.2130 -0.1003 0.0142 Vibrational Mode 15 ---------------------------------------------------- Harmonic frequency: 2866.01 cm**-1 Reduced mass: 1.0843 amu Force constant: 5.2474 mdyne/A IR intensity: 105.5145 km/mol Normal mode: X Y Z 1 C 0.0010 -0.0002 -0.0000 2 C -0.0028 -0.0013 0.0002 3 C -0.0276 0.0782 -0.0065 4 O -0.0020 -0.0003 0.0001 5 H 0.3787 -0.9186 0.0749 6 H 0.0023 -0.0056 0.0005 7 H 0.0032 0.0093 -0.0009 8 H -0.0025 0.0053 -0.0004 * Info * Full vibrational analysis results written to: acro-ir-vib-results.out !========================================================================================================================! ! VeloxChem execution completed at Mon May 19 14:41:34 2025. ! !========================================================================================================================! ! Total execution time is 23.63 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. ! !========================================================================================================================!