!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 11:42:52 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file tritylradical-uscf.inp... * Info * @jobs * Info * task: uscf * Info * @end * Info * @method_settings * Info * basis: CC-PVDZ * Info * xcfun: PBE0 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 3.837154000000 -1.578667000000 1.134317000000 C 3.429696000000 -0.524846000000 0.311947000000 C 2.083489000000 -0.391503000000 -0.041747000000 C 1.134540000000 -1.318875000000 0.425075000000 C 1.551202000000 -2.370227000000 1.254286000000 C 2.898383000000 -2.500277000000 1.605686000000 C -0.327186000000 -1.202714000000 0.083069000000 C -1.146549000000 -0.353826000000 1.018558000000 C -2.343395000000 -0.876520000000 1.529333000000 C -3.137930000000 -0.110842000000 2.388251000000 C -2.743984000000 1.183194000000 2.739141000000 C -1.555521000000 1.713837000000 2.230387000000 C -0.758257000000 0.951253000000 1.371325000000 C -0.639747000000 -1.041186000000 -1.380939000000 C -0.687506000000 0.222825000000 -1.996116000000 C -0.965010000000 0.329587000000 -3.362405000000 C -1.192413000000 -0.820292000000 -4.123274000000 C -1.141136000000 -2.079319000000 -3.519065000000 C -0.863803000000 -2.190199000000 -2.153020000000 H 4.879503000000 -1.680071000000 1.407544000000 H 4.157088000000 0.190011000000 -0.050468000000 H 1.787025000000 0.432789000000 -0.675747000000 H 0.831884000000 -3.088611000000 1.628243000000 H 3.214244000000 -3.314804000000 2.244605000000 H -2.660384000000 -1.877113000000 1.261621000000 H -4.059770000000 -0.520307000000 2.780667000000 H -3.360171000000 1.775057000000 3.403550000000 H -1.252569000000 2.717169000000 2.500590000000 H 0.155789000000 1.380721000000 0.984826000000 H -0.510431000000 1.123813000000 -1.425001000000 H -1.002282000000 1.304138000000 -3.831798000000 H -1.406550000000 -0.735851000000 -5.180838000000 H -1.314900000000 -2.969651000000 -4.109453000000 H -0.823328000000 -3.171481000000 -1.696090000000 Molecular charge : 0 Spin multiplicity : 2 Number of atoms : 34 Number of alpha electrons : 65 Number of beta electrons : 64 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/CC-PVDZ Molecular Basis (Atomic Basis) ================================ Basis: CC-PVDZ Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (17S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 341 Primitive Basis Functions : 751 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Unrestricted 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 : PBE0 Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 1253.9011382113 a.u. * Info * Using the PBE0 functional. J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) * 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 475583 points generated in 0.39 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.02 sec. * Info * Orthogonalization matrix computed in 0.01 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -727.979757088341 a.u. Time: 23.49 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.02 sec. * Info * Orthogonalization matrix computed in 0.08 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -732.162583830730 0.0000000000 0.32769272 0.01161796 0.00000000 2 -732.163445328607 -0.0008614979 0.33123531 0.01141962 0.29446165 3 -732.178272337306 -0.0148270087 0.03789207 0.00168266 0.13919468 4 -732.178367842806 -0.0000955055 0.02819722 0.00158819 0.02338201 5 -732.178474414580 -0.0001065718 0.01032111 0.00056520 0.01396725 6 -732.178492938070 -0.0000185235 0.00338691 0.00020328 0.00747746 7 -732.178497059922 -0.0000041219 0.00288370 0.00014123 0.00363481 8 -732.178498901637 -0.0000018417 0.00130287 0.00007038 0.00181001 9 -732.178499876414 -0.0000009748 0.00089905 0.00004316 0.00185575 10 -732.178500108527 -0.0000002321 0.00066786 0.00002729 0.00106712 11 -732.178500179477 -0.0000000710 0.00008500 0.00000313 0.00035612 12 -732.178500181645 -0.0000000022 0.00003736 0.00000147 0.00009547 13 -732.178500181870 -0.0000000002 0.00002363 0.00000086 0.00003251 14 -732.178500181939 -0.0000000001 0.00001203 0.00000039 0.00001255 15 -732.178500181964 -0.0000000000 0.00000237 0.00000007 0.00000865 16 -732.178500181965 -0.0000000000 0.00000129 0.00000004 0.00000186 17 -732.178500181968 -0.0000000000 0.00000057 0.00000003 0.00000061 * Info * Checkpoint written to file: tritylradical-uscf_scf.h5 * Info * SCF results written to file: tritylradical-uscf.h5 *** SCF converged in 17 iterations. Time: 177.03 sec. Spin-Unrestricted Kohn-Sham: ---------------------------- Total Energy : -732.1785001820 a.u. Electronic Energy : -1986.0796383933 a.u. Nuclear Repulsion Energy : 1253.9011382113 a.u. ------------------------------------ Gradient Norm : 0.0000005667 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 2 Magnetic Quantum Number (M_S) : 0.5 Expectation value of S**2 : 0.7565 Spin Unrestricted Alpha Orbitals -------------------------------- Molecular Orbital No. 61: -------------------------- Occupation: 1.000 Energy: -0.26749 a.u. ( 4 C 1p0 : 0.15) ( 7 C 1p-1: 0.31) ( 7 C 2p-1: 0.25) ( 14 C 1p+1: 0.16) Molecular Orbital No. 62: -------------------------- Occupation: 1.000 Energy: -0.26229 a.u. ( 3 C 1p0 : -0.16) ( 10 C 1p0 : -0.15) ( 15 C 1p+1: -0.18) ( 18 C 1p+1: 0.18) Molecular Orbital No. 63: -------------------------- Occupation: 1.000 Energy: -0.26054 a.u. ( 1 C 1p0 : 0.18) ( 4 C 1p0 : -0.17) ( 8 C 1p0 : -0.15) ( 15 C 1p+1: 0.16) ( 18 C 1p+1: -0.16) Molecular Orbital No. 64: -------------------------- Occupation: 1.000 Energy: -0.26054 a.u. ( 14 C 1p+1: -0.20) ( 16 C 1p+1: 0.18) ( 17 C 1p+1: 0.19) ( 19 C 1p+1: -0.19) Molecular Orbital No. 65: -------------------------- Occupation: 1.000 Energy: -0.21749 a.u. ( 7 C 3s : 0.15) ( 7 C 1p-1: -0.41) ( 7 C 2p-1: -0.35) Molecular Orbital No. 66: -------------------------- Occupation: 0.000 Energy: -0.01448 a.u. ( 3 C 2p0 : 0.20) ( 6 C 1p0 : 0.16) ( 6 C 2p0 : 0.22) ( 8 C 1p0 : -0.18) ( 8 C 2p0 : -0.29) ( 10 C 2p0 : 0.16) ( 11 C 1p0 : -0.18) ( 11 C 2p0 : -0.23) ( 13 C 2p0 : 0.18) ( 14 C 2p+1: -0.21) ( 16 C 1p+1: 0.17) ( 16 C 2p+1: 0.22) ( 17 C 2p+1: -0.18) ( 19 C 1p+1: 0.18) ( 19 C 2p+1: 0.24) Molecular Orbital No. 67: -------------------------- Occupation: 0.000 Energy: -0.01448 a.u. ( 1 C 1p0 : -0.17) ( 1 C 2p-1: -0.16) ( 1 C 2p0 : -0.22) ( 2 C 2p0 : 0.15) ( 4 C 1p0 : -0.15) ( 4 C 2p+1: 0.17) ( 4 C 2p-1: -0.15) ( 4 C 2p0 : -0.20) ( 9 C 2p0 : 0.18) ( 12 C 2p0 : 0.17) ( 14 C 1p+1: 0.17) ( 14 C 2p+1: 0.23) ( 15 C 1p+1: -0.21) ( 15 C 2p+1: -0.27) ( 17 C 1p+1: 0.18) ( 17 C 2p+1: 0.23) ( 18 C 1p+1: -0.20) ( 18 C 2p+1: -0.26) Molecular Orbital No. 68: -------------------------- Occupation: 0.000 Energy: -0.00118 a.u. ( 2 C 2p0 : -0.19) ( 3 C 1p0 : 0.17) ( 3 C 2p0 : 0.22) ( 4 C 3s : -0.17) ( 5 C 2p0 : -0.23) ( 6 C 2p0 : 0.21) ( 7 C 3s : 0.22) ( 8 C 3s : -0.17) ( 9 C 2p+1: 0.18) ( 9 C 2p0 : 0.16) ( 10 C 2p0 : -0.20) ( 12 C 2p0 : 0.18) ( 13 C 2p+1: -0.16) ( 13 C 2p0 : -0.18) ( 14 C 3s : -0.17) ( 15 C 1p+1: 0.17) ( 15 C 2p+1: 0.23) ( 16 C 1p+1: -0.17) ( 16 C 2p+1: -0.23) ( 18 C 1p+1: 0.18) ( 18 C 2p+1: 0.24) ( 19 C 1p+1: -0.17) ( 19 C 2p+1: -0.22) Molecular Orbital No. 69: -------------------------- Occupation: 0.000 Energy: -0.00013 a.u. ( 1 C 2p0 : -0.15) ( 3 C 2p0 : 0.17) ( 6 C 2p-1: 0.15) ( 6 C 2p0 : 0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p0 : -0.23) ( 10 C 2p0 : 0.20) ( 12 C 1p0 : -0.18) ( 12 C 2p0 : -0.24) ( 13 C 1p0 : 0.15) ( 13 C 2p0 : 0.20) ( 14 C 1p+1: 0.17) ( 14 C 2p+1: 0.19) ( 16 C 1p+1: -0.18) ( 16 C 2p+1: -0.26) ( 17 C 1p+1: 0.17) ( 17 C 2p+1: 0.23) ( 19 C 1p+1: -0.18) ( 19 C 2p+1: -0.23) Molecular Orbital No. 70: -------------------------- Occupation: 0.000 Energy: -0.00013 a.u. ( 2 C 1p0 : -0.19) ( 2 C 2p-1: -0.20) ( 2 C 2p0 : -0.24) ( 3 C 2p-1: 0.16) ( 5 C 1p0 : -0.19) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : -0.26) ( 8 C 1p0 : 0.16) ( 11 C 2p0 : 0.19) ( 15 C 1p+1: -0.20) ( 15 C 2p+1: -0.26) ( 16 C 2p+1: 0.19) ( 18 C 1p+1: -0.20) ( 18 C 2p+1: -0.27) ( 19 C 2p+1: 0.20) Spin Unrestricted Beta Orbitals ------------------------------- Molecular Orbital No. 60: -------------------------- Occupation: 1.000 Energy: -0.26658 a.u. ( 6 C 1p0 : 0.16) ( 9 C 1p0 : 0.16) ( 13 C 1p0 : -0.15) Molecular Orbital No. 61: -------------------------- Occupation: 1.000 Energy: -0.26180 a.u. ( 16 C 1p+1: -0.18) ( 18 C 1p+1: 0.15) ( 19 C 1p+1: 0.18) Molecular Orbital No. 62: -------------------------- Occupation: 1.000 Energy: -0.25931 a.u. ( 1 C 1p0 : -0.17) ( 4 C 1p0 : 0.17) ( 8 C 1p0 : 0.15) ( 15 C 1p+1: -0.16) ( 18 C 1p+1: 0.17) Molecular Orbital No. 63: -------------------------- Occupation: 1.000 Energy: -0.25930 a.u. ( 14 C 1p+1: 0.19) ( 16 C 1p+1: -0.19) ( 17 C 1p+1: -0.18) ( 19 C 1p+1: 0.19) Molecular Orbital No. 64: -------------------------- Occupation: 1.000 Energy: -0.25039 a.u. ( 1 C 1p0 : -0.15) ( 4 C 1p0 : 0.18) ( 8 C 1p0 : -0.16) ( 11 C 1p0 : 0.15) ( 14 C 1p+1: 0.20) ( 17 C 1p+1: -0.19) Molecular Orbital No. 65: -------------------------- Occupation: 0.000 Energy: -0.06248 a.u. ( 3 C 3s : -0.16) ( 7 C 1p+1: 0.16) ( 7 C 1p-1: 0.43) ( 7 C 2p+1: 0.16) ( 7 C 2p-1: 0.45) ( 13 C 3s : -0.16) ( 15 C 3s : -0.16) Molecular Orbital No. 66: -------------------------- Occupation: 0.000 Energy: -0.01362 a.u. ( 3 C 2p-1: -0.16) ( 3 C 2p0 : -0.21) ( 6 C 1p0 : -0.16) ( 6 C 2p0 : -0.22) ( 8 C 1p0 : 0.18) ( 8 C 2p0 : 0.29) ( 11 C 1p0 : 0.18) ( 11 C 2p0 : 0.24) ( 13 C 2p0 : -0.17) ( 14 C 2p+1: 0.18) ( 16 C 1p+1: -0.16) ( 16 C 2p+1: -0.21) ( 17 C 2p+1: 0.16) ( 19 C 1p+1: -0.18) ( 19 C 2p+1: -0.24) Molecular Orbital No. 67: -------------------------- Occupation: 0.000 Energy: -0.01362 a.u. ( 1 C 1p0 : 0.17) ( 1 C 2p-1: 0.16) ( 1 C 2p0 : 0.21) ( 2 C 2p0 : -0.17) ( 4 C 2p+1: -0.17) ( 4 C 2p0 : 0.20) ( 5 C 2p0 : -0.16) ( 9 C 2p0 : -0.17) ( 10 C 2p0 : 0.16) ( 12 C 2p0 : -0.16) ( 14 C 1p+1: -0.18) ( 14 C 2p+1: -0.25) ( 15 C 1p+1: 0.21) ( 15 C 2p+1: 0.27) ( 17 C 1p+1: -0.19) ( 17 C 2p+1: -0.26) ( 18 C 1p+1: 0.19) ( 18 C 2p+1: 0.25) Molecular Orbital No. 68: -------------------------- Occupation: 0.000 Energy: 0.00030 a.u. ( 2 C 2p0 : 0.19) ( 3 C 1p0 : -0.17) ( 3 C 2p0 : -0.22) ( 4 C 3s : 0.16) ( 5 C 1p0 : 0.15) ( 5 C 2p0 : 0.23) ( 6 C 2p0 : -0.20) ( 7 C 3s : -0.20) ( 8 C 3s : 0.16) ( 9 C 2p+1: -0.17) ( 9 C 2p0 : -0.17) ( 10 C 2p0 : 0.19) ( 12 C 2p0 : -0.18) ( 13 C 2p+1: 0.16) ( 13 C 2p0 : 0.18) ( 14 C 3s : 0.16) ( 15 C 1p+1: -0.17) ( 15 C 2p+1: -0.23) ( 16 C 1p+1: 0.17) ( 16 C 2p+1: 0.23) ( 18 C 1p+1: -0.17) ( 18 C 2p+1: -0.24) ( 19 C 1p+1: 0.18) ( 19 C 2p+1: 0.22) Molecular Orbital No. 69: -------------------------- Occupation: 0.000 Energy: 0.00079 a.u. ( 3 C 1p0 : -0.16) ( 3 C 2p-1: -0.15) ( 3 C 2p0 : -0.19) ( 6 C 1p0 : -0.16) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : -0.20) ( 9 C 1p0 : 0.19) ( 9 C 2p+1: 0.17) ( 9 C 2p0 : 0.24) ( 10 C 2p0 : -0.18) ( 12 C 1p0 : 0.20) ( 12 C 2p0 : 0.26) ( 13 C 2p0 : -0.18) ( 14 C 1p+1: -0.18) ( 14 C 2p+1: -0.19) ( 16 C 2p+1: 0.20) ( 17 C 1p+1: -0.17) ( 17 C 2p+1: -0.24) ( 19 C 2p+1: 0.18) Ground State Dipole Moment ---------------------------- X : 0.046404 a.u. 0.117947 Debye Y : 0.125780 a.u. 0.319700 Debye Z : -0.026229 a.u. -0.066668 Debye Total : 0.136608 a.u. 0.347224 Debye !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 11:46:13 2025. ! !========================================================================================================================! ! Total execution time is 200.94 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. ! !========================================================================================================================!