!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed May 7 16:01:14 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file biphenyl-scf.inp... * Info * @jobs * Info * task: scf * Info * @end * Info * @method_settings * Info * basis: def2-svp * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C -0.723400000000 0.000300000000 -0.000100000000 C 0.723400000000 -0.000200000000 -0.000100000000 C -1.420600000000 -0.958600000000 0.734900000000 C 1.420600000000 0.734800000000 0.958600000000 C -1.421000000000 0.958800000000 -0.735000000000 C 1.421100000000 -0.735000000000 -0.958800000000 C -2.815400000000 -0.958800000000 0.735000000000 C 2.815500000000 0.735100000000 0.958800000000 C -2.815900000000 0.958600000000 -0.734900000000 C 2.815900000000 -0.734800000000 -0.958600000000 C -3.513200000000 -0.000200000000 0.000100000000 C 3.513100000000 0.000100000000 0.000100000000 H -0.892300000000 -1.713000000000 1.313100000000 H 0.892400000000 1.313200000000 1.713000000000 H -0.893100000000 1.713400000000 -1.313400000000 H 0.893100000000 -1.313400000000 -1.713300000000 H -3.358400000000 -1.705400000000 1.307200000000 H 3.358500000000 1.307400000000 1.705100000000 H -3.359300000000 1.704900000000 -1.307000000000 H 3.359300000000 -1.306900000000 -1.705100000000 H -4.599200000000 -0.000400000000 0.000200000000 H 4.599200000000 0.000300000000 0.000200000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 22 Number of alpha electrons : 41 Number of beta electrons : 41 * 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) H (2S,1P) (4S,1P) Contracted Basis Functions : 218 Primitive Basis Functions : 358 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Hartree-Fock 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 * Info * Nuclear repulsion energy: 602.1580262922 a.u. * 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: -459.719138240496 a.u. Time: 1.29 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. Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -459.907099446983 0.0000000000 0.20430890 0.01370395 0.00000000 2 -459.911351755694 -0.0042523087 0.03929134 0.00271526 0.07249565 3 -459.911536152619 -0.0001843969 0.00932696 0.00070551 0.02014772 4 -459.911549660768 -0.0000135081 0.00204956 0.00013292 0.00672243 5 -459.911550160736 -0.0000005000 0.00124225 0.00007772 0.00172160 6 -459.911550379751 -0.0000002190 0.00008012 0.00000374 0.00070692 7 -459.911550381006 -0.0000000013 0.00003186 0.00000152 0.00007565 8 -459.911550381165 -0.0000000002 0.00000978 0.00000047 0.00001811 9 -459.911550381186 -0.0000000000 0.00000278 0.00000022 0.00000736 10 -459.911550381191 -0.0000000000 0.00000091 0.00000008 0.00000409 * Info * Checkpoint written to file: biphenyl-scf_scf.h5 * Info * SCF results written to file: biphenyl-scf.h5 *** SCF converged in 10 iterations. Time: 7.03 sec. Spin-Restricted Hartree-Fock: ----------------------------- Total Energy : -459.9115503812 a.u. Electronic Energy : -1062.0695766734 a.u. Nuclear Repulsion Energy : 602.1580262922 a.u. ------------------------------------ Gradient Norm : 0.0000009063 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. 37: -------------------------- Occupation: 2.000 Energy: -0.48164 a.u. ( 1 C 1p+1: 0.25) ( 2 C 1p+1: -0.25) ( 3 C 1p+1: -0.18) ( 4 C 1p+1: 0.18) ( 5 C 1p+1: -0.18) ( 6 C 1p+1: 0.18) ( 7 C 1p+1: 0.18) ( 8 C 1p+1: -0.18) ( 9 C 1p+1: 0.18) ( 10 C 1p+1: -0.18) Molecular Orbital No. 38: -------------------------- Occupation: 2.000 Energy: -0.34326 a.u. ( 3 C 1p0 : 0.16) ( 4 C 1p-1: -0.16) ( 5 C 1p0 : -0.16) ( 6 C 1p-1: 0.16) ( 7 C 1p0 : 0.15) ( 8 C 1p-1: -0.15) ( 9 C 1p0 : -0.15) ( 10 C 1p-1: 0.15) Molecular Orbital No. 39: -------------------------- Occupation: 2.000 Energy: -0.33393 a.u. ( 3 C 1p0 : 0.16) ( 4 C 1p-1: 0.17) ( 5 C 1p0 : -0.16) ( 7 C 1p0 : 0.16) ( 9 C 1p0 : -0.16) ( 10 C 1p-1: -0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.33364 a.u. ( 2 C 1p-1: 0.23) ( 2 C 1p0 : -0.20) ( 2 C 2p-1: 0.20) ( 2 C 2p0 : -0.17) ( 12 C 1p-1: -0.24) ( 12 C 1p0 : 0.19) ( 12 C 2p-1: -0.20) ( 12 C 2p0 : 0.15) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.33363 a.u. ( 1 C 1p-1: 0.20) ( 1 C 1p0 : 0.23) ( 1 C 2p-1: 0.17) ( 1 C 2p0 : 0.20) ( 11 C 1p-1: -0.19) ( 11 C 1p0 : -0.24) ( 11 C 2p-1: -0.15) ( 11 C 2p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 0.000 Energy: 0.11579 a.u. ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.29) ( 4 C 2p-1: 0.29) ( 4 C 2p0 : -0.22) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.29) ( 6 C 2p-1: -0.29) ( 6 C 2p0 : 0.22) ( 7 C 1p0 : 0.15) ( 7 C 2p-1: 0.22) ( 7 C 2p0 : 0.29) ( 8 C 1p-1: -0.16) ( 8 C 2p-1: -0.29) ( 8 C 2p0 : 0.23) ( 9 C 1p0 : -0.16) ( 9 C 2p-1: -0.23) ( 9 C 2p0 : -0.29) ( 10 C 1p-1: 0.15) ( 10 C 2p-1: 0.29) ( 10 C 2p0 : -0.22) Molecular Orbital No. 43: -------------------------- Occupation: 0.000 Energy: 0.13452 a.u. ( 1 C 1p-1: 0.20) ( 1 C 1p0 : 0.26) ( 1 C 2p-1: 0.36) ( 1 C 2p0 : 0.47) ( 3 C 2p-1: -0.17) ( 3 C 2p0 : -0.24) ( 4 C 3s : -0.20) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : -0.24) ( 6 C 3s : 0.20) ( 7 C 2p-1: -0.18) ( 7 C 2p0 : -0.24) ( 8 C 3s : 0.15) ( 9 C 2p-1: -0.18) ( 9 C 2p0 : -0.24) ( 10 C 3s : -0.15) ( 11 C 1p-1: 0.19) ( 11 C 1p0 : 0.25) ( 11 C 2p-1: 0.36) ( 11 C 2p0 : 0.47) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: 0.13454 a.u. ( 2 C 1p-1: 0.26) ( 2 C 1p0 : -0.20) ( 2 C 2p-1: 0.47) ( 2 C 2p0 : -0.36) ( 3 C 3s : 0.20) ( 4 C 2p-1: -0.24) ( 4 C 2p0 : 0.17) ( 5 C 3s : -0.20) ( 6 C 2p-1: -0.24) ( 6 C 2p0 : 0.17) ( 7 C 3s : -0.15) ( 8 C 2p-1: -0.24) ( 8 C 2p0 : 0.18) ( 9 C 3s : 0.15) ( 10 C 2p-1: -0.24) ( 10 C 2p0 : 0.18) ( 12 C 1p-1: 0.25) ( 12 C 1p0 : -0.19) ( 12 C 2p-1: 0.47) ( 12 C 2p0 : -0.36) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.14897 a.u. ( 3 C 1p0 : -0.17) ( 3 C 2p-1: -0.22) ( 3 C 2p0 : -0.29) ( 4 C 1p-1: -0.17) ( 4 C 2p-1: -0.29) ( 4 C 2p0 : 0.22) ( 5 C 1p0 : 0.17) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.29) ( 6 C 1p-1: 0.17) ( 6 C 2p-1: 0.29) ( 6 C 2p0 : -0.22) ( 7 C 1p0 : 0.15) ( 7 C 2p-1: 0.22) ( 7 C 2p0 : 0.29) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.29) ( 8 C 2p0 : -0.22) ( 9 C 1p0 : -0.15) ( 9 C 2p-1: -0.22) ( 9 C 2p0 : -0.29) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.29) ( 10 C 2p0 : 0.22) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.18670 a.u. ( 1 C 2p+1: -0.20) ( 2 C 2p+1: -0.20) ( 3 C 3s : 0.39) ( 3 C 2p-1: -0.15) ( 4 C 3s : -0.39) ( 4 C 2p0 : -0.15) ( 5 C 3s : 0.39) ( 5 C 2p-1: 0.15) ( 6 C 3s : -0.39) ( 6 C 2p0 : 0.15) ( 7 C 3s : 0.52) ( 7 C 2p-1: -0.21) ( 7 C 2p0 : 0.16) ( 8 C 3s : -0.52) ( 8 C 2p-1: -0.16) ( 8 C 2p0 : -0.21) ( 9 C 3s : 0.52) ( 9 C 2p-1: 0.21) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.52) ( 10 C 2p-1: 0.16) ( 10 C 2p0 : 0.21) ( 11 C 3s : 0.53) ( 11 C 2p+1: -0.27) ( 12 C 3s : -0.53) ( 12 C 2p+1: -0.27) ( 13 H 2s : -0.56) ( 14 H 2s : 0.56) ( 15 H 2s : -0.56) ( 16 H 2s : 0.56) ( 17 H 2s : -0.74) ( 18 H 2s : 0.74) ( 19 H 2s : -0.74) ( 20 H 2s : 0.74) ( 21 H 2s : -0.73) ( 22 H 2s : 0.73) Ground State Dipole Moment ---------------------------- X : -0.000038 a.u. -0.000096 Debye Y : 0.000102 a.u. 0.000260 Debye Z : -0.000040 a.u. -0.000101 Debye Total : 0.000116 a.u. 0.000295 Debye !========================================================================================================================! ! VeloxChem execution completed at Wed May 7 16:01:22 2025. ! !========================================================================================================================! ! Total execution time is 8.35 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. ! !========================================================================================================================!