!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Mar 11 16:52:00 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file prop-resp-bw.inp... * Info * @jobs * Info * task: resp charges * Info * @end * Info * @method_settings * Info * basis: 6-31g* * Info * @end * Info * @resp_charges * Info * xyz_file: all_conformers.xyz * Info * @end * Info * Found 3 conformers. * Info * Processing conformer 1... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 0.293102854750 -0.675770240189 1.367361895492 C 0.206109191925 -0.221436473583 -0.109150294181 C -1.229333228297 -0.092535333874 -0.658192410832 O -1.940179948964 0.878365794385 0.063157279904 H -0.134335471512 0.085226397053 2.056076726749 H 1.358594029910 -0.817615151195 1.650115065577 H -0.232799807931 -1.643603948768 1.521281220543 H 0.733940227753 0.751914775944 -0.234435084863 H 0.746175323299 -0.966156879303 -0.736092261274 H -1.191925654625 0.206263258528 -1.732337850704 H -1.754096696203 -1.074640404572 -0.590250455068 H -1.822990234848 0.652477282621 1.023697867396 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 12 Number of alpha electrons : 17 Number of beta electrons : 17 Molecular Basis (Atomic Basis) ================================ Basis: 6-31G* Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (10S,4P,1D) O (3S,2P,1D) (10S,4P,1D) H (2S) (4S) Contracted Basis Functions : 72 Primitive Basis Functions : 140 * Info * Processing conformer 2... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 0.283461903383 -0.633328769933 1.355989801141 C 0.204307971591 -0.224076341405 -0.133112169370 C -1.229192131799 -0.085087870589 -0.688136844353 O -1.930123923283 0.917680887775 0.000884082996 H -0.163786873091 0.141428167979 2.016494795373 H 1.346584568792 -0.756955175357 1.655173008689 H -0.237472873378 -1.599985574897 1.532303249308 H 0.753318379941 0.732750619892 -0.288861180036 H 0.729553246983 -0.999532832827 -0.734932154363 H -1.179817010386 0.183516335978 -1.769729198116 H -1.772707358915 -1.055182576731 -0.598392956756 H -1.271814444252 1.627975583921 0.221400977732 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 12 Number of alpha electrons : 17 Number of beta electrons : 17 Molecular Basis (Atomic Basis) ================================ Basis: 6-31G* Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (10S,4P,1D) O (3S,2P,1D) (10S,4P,1D) H (2S) (4S) Contracted Basis Functions : 72 Primitive Basis Functions : 140 * Info * Processing conformer 3... Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 0.286309558593 -0.690270263577 1.340939142000 C 0.210012018563 -0.242974882210 -0.137527916929 C -1.221764176641 -0.052555704695 -0.682495024078 O -1.942880831335 -1.255315976563 -0.610151277492 H -0.217540055587 0.043088373394 2.008099096708 H 1.349310674037 -0.759276543921 1.657598940522 H -0.179834340555 -1.689118199210 1.488087821239 H 0.757312060893 0.720654906669 -0.250573700752 H 0.739133366571 -0.990933928355 -0.770139461113 H -1.750568036714 0.727393008087 -0.085310921565 H -1.177965965409 0.295291085728 -1.741479166764 H -1.304751077784 -1.985772377366 -0.823941972090 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 12 Number of alpha electrons : 17 Number of beta electrons : 17 Molecular Basis (Atomic Basis) ================================ Basis: 6-31G* Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (10S,4P,1D) O (3S,2P,1D) (10S,4P,1D) H (2S) (4S) Contracted Basis Functions : 72 Primitive Basis Functions : 140 RESP Charges Driver Setup =========================== Number of Conformers : 3 Number of Layers : 4 Points per Square Angstrom : 1.0 Total Number of Grid Points : 1852 First Stage Fit ----------------- Restraint Strength : 0.0005 Restrained Hydrogens : No Max. Number of Iterations : 50 Convergence Threshold (a.u.) : 1e-06 *** Charge fitting converged in 10 iterations. No. | Atom | Constraints | Charges (a.u.) -------------------------------------------- 1 C -0.047037 2 C 0.030736 3 C 0.156881 4 O -0.612997 5 H 0.017208 6 H 0.008562 7 H 0.019074 8 H -0.005458 9 H -0.008223 10 H 0.042932 11 H 0.017688 12 H 0.380634 -------------------------------------------- Total Charge : 0.000000 Fit Quality ------------- Relative Root-Mean-Square Error : 0.184701 Second Stage Fit ------------------ Restraint Strength : 0.001 Restrained Hydrogens : No Max. Number of Iterations : 50 Convergence Threshold (a.u.) : 1e-06 *** Charge fitting converged in 5 iterations. No. | Atom | Frozen | Constraints | Charges (a.u.) ---------------------------------------------------- 1 C No -0.031030 2 C No 0.030609 3 C No 0.159303 4 O Yes -0.612997 5 H No 0.010376 6 H No 5 0.010376 7 H No 6 0.010376 8 H No -0.009273 9 H No 8 -0.009273 10 H No 0.030450 11 H No 10 0.030450 12 H Yes 0.380634 ---------------------------------------------------- Total Charge : 0.000000 Fit Quality ------------- Relative Root-Mean-Square Error : 0.193735 Reference: J. Phys. Chem. 1993, 97, 10269-10280. J. Am. Chem. Soc. 1992, 114, 9075-9079. !========================================================================================================================! ! VeloxChem execution completed at Wed Mar 11 16:52:03 2026. ! !========================================================================================================================! ! Total execution time is 3.48 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. ! !========================================================================================================================!