!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Apr 13 19:47:27 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file bithio-S0-opt.inp... * Info * @jobs * Info * task: optimize * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * dispersion: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.619800000000 -1.380800000000 0.366300000000 S -1.619800000000 1.380700000000 0.366300000000 C 0.709200000000 0.018100000000 -0.016300000000 C -0.709200000000 -0.018100000000 -0.016300000000 C 1.515600000000 1.098300000000 -0.300100000000 C -1.515700000000 -1.098200000000 -0.300100000000 C 2.899400000000 0.773100000000 -0.202400000000 C -2.899400000000 -0.773100000000 -0.202400000000 C 3.097800000000 -0.543000000000 0.152500000000 C -3.097800000000 0.543000000000 0.152500000000 H 1.155300000000 2.081800000000 -0.575400000000 H -1.155300000000 -2.081800000000 -0.575300000000 H 3.708300000000 1.468500000000 -0.385100000000 H -3.708300000000 -1.468500000000 -0.385100000000 H 4.040000000000 -1.052800000000 0.295900000000 H -4.040100000000 1.052900000000 0.295900000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 16 Number of alpha electrons : 43 Number of beta electrons : 43 * Info * Reading basis set from file: /home/xinli/gitlab/VeloxChem.codex/vlxenv-cx/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs S (4S,3P,1D) (10S,7P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 178 Primitive Basis Functions : 306 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 Dispersion Correction : D4 * Info * Nuclear repulsion energy: 637.4306554720 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 (v7.0.0). 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 240889 points generated in 0.10 sec. * Info * Using the D4 dispersion correction. E. Caldeweyher, C. Bannwarth, S. Grimme, J. Chem. Phys., 2017, 147, 034112. E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, S. Grimme, J. Chem Phys, 2019, 150, 154122. * 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: -1100.779700706496 a.u. Time: 0.41 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 -1104.383210576234 0.0000000000 0.48887839 0.02576548 0.00000000 2 -1104.392174456302 -0.0089638801 0.42236749 0.01996072 0.46593993 3 -1104.415704131935 -0.0235296756 0.10367210 0.00516924 0.22834078 4 -1104.416958377750 -0.0012542458 0.03481195 0.00239393 0.05707375 5 -1104.417099041687 -0.0001406639 0.01314144 0.00088203 0.01911273 6 -1104.417124018674 -0.0000249770 0.00155957 0.00005538 0.00698430 7 -1104.417124374765 -0.0000003561 0.00061683 0.00002920 0.00133127 8 -1104.417124422817 -0.0000000481 0.00018101 0.00000956 0.00031150 9 -1104.417124427121 -0.0000000043 0.00006422 0.00000280 0.00010097 10 -1104.417124427679 -0.0000000006 0.00002005 0.00000090 0.00003525 11 -1104.417124427736 -0.0000000001 0.00000430 0.00000018 0.00001207 12 -1104.417124427739 -0.0000000000 0.00000114 0.00000005 0.00000441 13 -1104.417124427740 -0.0000000000 0.00000023 0.00000001 0.00000103 * Info * Checkpoint written to file: bithio-S0-opt_scf.h5 * Info * SCF results written to file: bithio-S0-opt.h5 *** SCF converged in 13 iterations. Time: 6.27 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.4171244277 a.u. Electronic Energy : -1741.8107851886 a.u. Nuclear Repulsion Energy : 637.4306554720 a.u. D4 Dispersion Correction : -0.0369947111 a.u. ------------------------------------ Gradient Norm : 0.0000002260 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. 39: -------------------------- Occupation: 2.000 Energy: -0.34592 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.29) ( 3 C 1p-1: 0.16) ( 4 C 1p-1: -0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27573 a.u. ( 3 C 1p0 : -0.24) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.17) ( 8 C 1p0 : 0.17) ( 9 C 1p0 : 0.25) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26005 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : 0.24) ( 2 S 3p0 : 0.33) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25648 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.34) ( 5 C 1p0 : 0.21) ( 6 C 1p0 : 0.21) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20944 a.u. ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04554 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.25) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.25) ( 9 C 1p0 : 0.25) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00766 a.u. ( 1 S 3p0 : 0.33) ( 2 S 3p0 : -0.33) ( 3 C 3s : -0.16) ( 3 C 1p0 : -0.21) ( 3 C 2p-1: -0.16) ( 3 C 2p0 : -0.27) ( 4 C 3s : 0.16) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.35) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.35) ( 9 C 1p0 : -0.25) ( 9 C 2p-1: -0.16) ( 9 C 2p0 : -0.36) ( 10 C 1p0 : 0.25) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.36) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03486 a.u. ( 1 S 3p+1: -0.55) ( 2 S 3p+1: 0.55) ( 3 C 3s : -0.63) ( 3 C 2p+1: -0.24) ( 4 C 3s : -0.62) ( 4 C 2p+1: 0.24) ( 5 C 2p+1: -0.23) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : 0.31) ( 6 C 1p0 : 0.15) ( 6 C 2p+1: 0.23) ( 6 C 2p-1: 0.17) ( 6 C 2p0 : 0.31) ( 7 C 1p0 : -0.20) ( 7 C 2p0 : -0.35) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.35) ( 9 C 3s : 0.54) ( 9 C 2p+1: -0.15) ( 9 C 2p0 : 0.24) ( 10 C 3s : 0.54) ( 10 C 2p+1: 0.15) ( 10 C 2p0 : 0.24) ( 12 H 2s : 0.15) ( 15 H 2s : -0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03758 a.u. ( 1 S 4s : -0.17) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.17) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.66) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.60) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.60) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 2p0 : 0.22) ( 6 C 3s : 0.15) ( 6 C 2p0 : -0.22) ( 7 C 3s : 0.23) ( 7 C 2p-1: -0.19) ( 8 C 3s : -0.23) ( 8 C 2p-1: -0.19) ( 9 C 3s : -0.63) ( 10 C 3s : 0.64) ( 11 H 2s : 0.38) ( 12 H 2s : -0.38) ( 15 H 2s : 0.21) ( 16 H 2s : -0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05862 a.u. ( 1 S 3p+1: 0.46) ( 2 S 3p+1: -0.46) ( 3 C 3s : 0.25) ( 3 C 2p-1: -0.25) ( 4 C 3s : 0.25) ( 4 C 2p-1: 0.25) ( 5 C 1p0 : 0.21) ( 5 C 2p-1: 0.17) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.21) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.22) ( 7 C 2p-1: -0.16) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.22) ( 8 C 2p-1: 0.16) ( 8 C 2p0 : -0.37) ( 9 C 3s : -0.47) ( 9 C 2p-1: 0.21) ( 9 C 2p0 : 0.21) ( 10 C 3s : -0.47) ( 10 C 2p-1: -0.21) ( 10 C 2p0 : 0.21) ( 15 H 2s : 0.25) ( 16 H 2s : 0.25) Ground State Dipole Moment ---------------------------- X : -0.000009 a.u. -0.000022 Debye Y : 0.000030 a.u. 0.000077 Debye Z : -0.070795 a.u. -0.179942 Debye Total : 0.070795 a.u. 0.179942 Debye Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : No Max. Number of Steps : 300 Transition State : No IRC : No Hessian : never * Info * Using geomeTRIC for geometry optimization. L.-P. Wang and C.C. Song, J. Chem. Phys. 2016, 144, 214108 * Info * Reading molecular geometry from checkpoint file... Optimization Step 0 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.619800000000 -1.380800000000 0.366300000000 S -1.619800000000 1.380700000000 0.366300000000 C 0.709200000000 0.018100000000 -0.016300000000 C -0.709200000000 -0.018100000000 -0.016300000000 C 1.515600000000 1.098300000000 -0.300100000000 C -1.515700000000 -1.098200000000 -0.300100000000 C 2.899400000000 0.773100000000 -0.202400000000 C -2.899400000000 -0.773100000000 -0.202400000000 C 3.097800000000 -0.543000000000 0.152500000000 C -3.097800000000 0.543000000000 0.152500000000 H 1.155300000000 2.081800000000 -0.575400000000 H -1.155300000000 -2.081800000000 -0.575300000000 H 3.708300000000 1.468500000000 -0.385100000000 H -3.708300000000 -1.468500000000 -0.385100000000 H 4.040000000000 -1.052800000000 0.295900000000 H -4.040100000000 1.052900000000 0.295900000000 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.003904841218 0.012202211843 -0.004198453770 S 0.003907263395 -0.012269883958 -0.004214462801 C -0.007160994664 -0.013642182133 0.004316846708 C 0.007161674409 0.013643028958 0.004316873015 C -0.014180813961 0.002691303559 -0.002458299509 C 0.014069348296 -0.002545898845 -0.002429758514 C 0.005067771870 0.007715340410 -0.002835516441 C -0.004998568767 -0.007730326663 -0.002835611908 C -0.005950837185 -0.008124363300 0.003142225324 C 0.006048639593 0.008072238458 0.003127313479 H 0.004397027843 -0.003525161366 0.001484914980 H -0.004367278134 0.003465653430 0.001473362697 H -0.004282118855 -0.003921310107 0.001041150608 H 0.004279775698 0.003922416240 0.001041530992 H -0.005038440763 0.003039054195 -0.000496952859 H 0.004952319757 -0.002992146161 -0.000485021542 *** Time spent in gradient calculation: 6.31 sec *** * Info * Energy : -1104.4171244277 a.u. * Info * Gradient : 1.094412e-02 a.u. (RMS) * Info * 1.600179e-02 a.u. (Max) * Info * Time : 6.96 sec Optimization Step 1 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.692945114729 -1.382971113489 0.366464450502 S -1.692815326913 1.382925828422 0.366441739263 C 0.728592035366 0.013736583678 -0.005062203048 C -0.728652272997 -0.013907680259 -0.005075505588 C 1.562689952870 1.085142938707 -0.270899849156 C -1.562799203975 -1.085304516921 -0.270924858223 C 2.950215553621 0.767509757211 -0.194754375958 C -2.950242172494 -0.767407104506 -0.194765614375 C 3.185659262665 -0.548255923318 0.124190295973 C -3.185594138186 0.548390976480 0.124196179142 H 1.187250375391 2.073972978241 -0.536253563123 H -1.187431529037 -2.074179504218 -0.536221032691 H 3.751146784445 1.483864729213 -0.383451924998 H -3.751275179202 -1.483643361914 -0.383473498279 H 4.141339428888 -1.059339184989 0.236081668507 H -4.141216376708 1.059568905300 0.236077674184 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.002048287090 0.012114099731 -0.001634266965 S -0.002058688204 -0.012107316035 -0.001634884598 C -0.001951580710 -0.009799198107 0.000421125829 C 0.001926990732 0.009810840729 0.000421816329 C -0.001737738747 -0.002475029968 0.000255933704 C 0.001724167392 0.002418183902 0.000239484510 C -0.000505613564 -0.000298872566 0.000803584083 C 0.000548157813 0.000311784251 0.000805729232 C 0.005962444084 -0.004790931047 0.000030435970 C -0.005970434599 0.004816199198 0.000039952715 H 0.000703883485 -0.000194123619 0.000132105910 H -0.000698811073 0.000190369176 0.000132973625 H 0.000543031637 -0.000657144051 0.000263465595 H -0.000539373318 0.000659236687 0.000262919648 H 0.001215176785 0.000471439038 -0.000274056942 H -0.001209887198 -0.000469562235 -0.000273469228 *** Time spent in gradient calculation: 6.41 sec *** * Info * Energy : -1104.4193196232 a.u. * Info * Gradient : 6.378485e-03 a.u. (RMS) * Info * 1.239426e-02 a.u. (Max) * Info * Time : 11.92 sec Optimization Step 2 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.659790024828 -1.397899914594 0.345841575008 S -1.659943632696 1.398006831646 0.345849618541 C 0.730858961808 0.034850478164 -0.024227545721 C -0.730881657938 -0.034666595534 -0.024202463559 C 1.567225722089 1.111519229975 -0.275301917555 C -1.567205189514 -1.111402629843 -0.275251274360 C 2.948742767225 0.781217767985 -0.186834561320 C -2.948797557124 -0.781310624959 -0.186819125980 C 3.147215398146 -0.540674287351 0.129684142162 C -3.147261701854 0.540598063722 0.129689558725 H 1.188857950464 2.102497377034 -0.539517573490 H -1.188734116953 -2.102315659862 -0.539432583442 H 3.762639172973 1.490190639767 -0.362871638303 H -3.762647865251 -1.490339318439 -0.362858311414 H 4.096983154040 -1.064300890711 0.250094941499 H -4.097026907164 1.064138127510 0.250084455721 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.002089037737 -0.004019198932 0.001602704328 S 0.002089387384 0.004033432949 0.001607637175 C 0.006509723389 0.000795535597 0.000420740360 C -0.006482870617 -0.000777948093 0.000427672831 C 0.005376525397 0.001254870696 -0.000188855398 C -0.005372383492 -0.001259356796 -0.000188748217 C 0.000724462776 0.002390535938 -0.000422355350 C -0.000777895139 -0.002430405616 -0.000432427489 C -0.004925302047 0.001751985923 -0.000576680226 C 0.004932586469 -0.001738804353 -0.000573651211 H -0.000290849092 0.001468510441 -0.000414444379 H 0.000281952213 -0.001447644228 -0.000407917933 H 0.001552813820 0.001425249497 -0.000439280295 H -0.001557481803 -0.001428026160 -0.000440597260 H 0.001211080505 -0.000669170825 0.000013512828 H -0.001182657710 0.000650472741 0.000008937320 *** Time spent in gradient calculation: 6.22 sec *** * Info * Energy : -1104.4201012635 a.u. * Info * Gradient : 4.179975e-03 a.u. (RMS) * Info * 6.571636e-03 a.u. (Max) * Info * Time : 11.59 sec Optimization Step 3 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.660691046279 -1.400590987436 0.329963886744 S -1.660701812924 1.400550089165 0.329930190444 C 0.725499986219 0.030097618936 -0.027938973398 C -0.725517037723 -0.030153621897 -0.027943311447 C 1.551531039214 1.108589468656 -0.277551920278 C -1.551540676125 -1.108647087339 -0.277555116892 C 2.930690296297 0.769455303208 -0.183921025665 C -2.930662619428 -0.769371229548 -0.183893077254 C 3.150868362637 -0.548248159513 0.131964458124 C -3.150942043630 0.548321520608 0.131967341000 H 1.174195056617 2.098692606984 -0.537846583291 H -1.174242157201 -2.098767236470 -0.537834860829 H 3.738962936278 1.481797964080 -0.354347812665 H -3.738949893554 -1.481696066020 -0.354309512092 H 4.101157405968 -1.065145621700 0.256835981308 H -4.101232805983 1.065219772272 0.256827176588 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000402385810 0.000277390808 -0.000501462545 S -0.000415529922 -0.000300778225 -0.000507990163 C 0.003000179834 0.000604537884 0.000596077560 C -0.003005319407 -0.000613427304 0.000596761957 C -0.000887620049 0.003621999473 -0.001297139884 C 0.000900980336 -0.003653718038 -0.001307303246 C -0.003796854076 -0.002581547825 0.000351118783 C 0.003839342435 0.002618952370 0.000361170600 C 0.001730967474 -0.001315486571 0.000901361434 C -0.001773808806 0.001335289580 0.000906306533 H -0.000277112624 0.000373460947 -0.000145754336 H 0.000281246493 -0.000373855073 -0.000145711290 H -0.000348471324 -0.000219851845 -0.000039839543 H 0.000352259587 0.000224605197 -0.000038815702 H 0.000145174165 -0.000235688097 0.000135134272 H -0.000147830932 0.000238124945 0.000135772048 *** Time spent in gradient calculation: 6.65 sec *** * Info * Energy : -1104.4203732568 a.u. * Info * Gradient : 2.588412e-03 a.u. (RMS) * Info * 4.661535e-03 a.u. (Max) * Info * Time : 11.59 sec Optimization Step 4 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.669615323134 -1.406067933493 0.323412492455 S -1.669594818588 1.406091943596 0.323389277869 C 0.723059929088 0.017854083151 -0.020698328858 C -0.723086519739 -0.017846686281 -0.020701232309 C 1.554825768325 1.090237272798 -0.264735704635 C -1.554888482522 -1.090200415785 -0.264722795297 C 2.941201697325 0.774031101087 -0.185108864017 C -2.941261140590 -0.774047518565 -0.185102461940 C 3.155417641034 -0.547037219065 0.117894788458 C -3.155384087642 0.547037924050 0.117879166996 H 1.172865038928 2.079581550399 -0.514025695412 H -1.172920174133 -2.079560858374 -0.513997136904 H 3.743741167711 1.491601952044 -0.353342601355 H -3.743814533108 -1.491609066240 -0.353317565957 H 4.105082833465 -1.064123640255 0.233840023306 H -4.105054976413 1.064158583718 0.233825177195 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000283743288 0.002670900474 -0.000603383007 S -0.000272095806 -0.002664647264 -0.000602064220 C -0.003172169121 -0.002288961221 0.000243374356 C 0.003168300966 0.002292202408 0.000242299981 C -0.001574562589 -0.004230372580 0.000388208093 C 0.001552247180 0.004267998351 0.000395303161 C 0.002617816731 0.002090134742 -0.000486551005 C -0.002630795046 -0.002110907850 -0.000489854258 C -0.000193899776 -0.000346244090 0.000147917472 C 0.000234402301 0.000324056591 0.000142164474 H 0.000520355477 -0.001121331619 0.000284227660 H -0.000519006420 0.001113921842 0.000282351163 H -0.000372319616 -0.000535004757 0.000149405216 H 0.000370009992 0.000532681850 0.000149010657 H -0.000721423055 0.000811130083 -0.000122479048 H 0.000709393017 -0.000805592593 -0.000121304619 *** Time spent in gradient calculation: 6.67 sec *** * Info * Energy : -1104.4203816757 a.u. * Info * Gradient : 2.704383e-03 a.u. (RMS) * Info * 4.558678e-03 a.u. (Max) * Info * Time : 12.91 sec Optimization Step 5 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.664855036190 -1.404816133288 0.319779858675 S -1.664872482290 1.404837910311 0.319763366908 C 0.725208428714 0.026580293183 -0.025332262933 C -0.725235928852 -0.026568790965 -0.025331200458 C 1.556729877676 1.103566243736 -0.263822271886 C -1.556759098965 -1.103559048317 -0.263805746888 C 2.939911871875 0.774662561056 -0.181565074101 C -2.939940615279 -0.774652609528 -0.181553001054 C 3.153171775671 -0.548140813532 0.115738699225 C -3.153186999813 0.548158040503 0.115732913683 H 1.177177046866 2.096015579561 -0.510931855037 H -1.177205978820 -2.096012333610 -0.510898237608 H 3.746754955903 1.490177281261 -0.346341857702 H -3.746788638310 -1.490164671063 -0.346318245120 H 4.102769321022 -1.068715358356 0.229758534721 H -4.102782344916 1.068735964599 0.229747467682 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000168190754 0.000158253969 0.000361264501 S 0.000169079464 -0.000155606676 0.000361993335 C 0.000333552344 -0.000094172866 -0.000002522563 C -0.000334825115 0.000095796140 -0.000002422452 C 0.000135712719 -0.000154063312 -0.000267572992 C -0.000136861117 0.000153016769 -0.000267905348 C 0.000189707960 0.000235005285 0.000049128487 C -0.000191600307 -0.000237558140 0.000048544883 C -0.000163969347 -0.000063391084 -0.000158201455 C 0.000167081593 0.000063390735 -0.000158324989 H -0.000035625082 0.000005451327 0.000024944096 H 0.000035472864 -0.000005420878 0.000025083580 H 0.000064111993 0.000026538330 0.000024112453 H -0.000064320851 -0.000026799934 0.000024050310 H 0.000045065059 0.000022578345 -0.000031535610 H -0.000044389955 -0.000023020801 -0.000031587697 *** Time spent in gradient calculation: 6.69 sec *** * Info * Energy : -1104.4205769307 a.u. * Info * Gradient : 2.693210e-04 a.u. (RMS) * Info * 4.287709e-04 a.u. (Max) * Info * Time : 12.40 sec Optimization Step 6 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.664718228270 -1.408093922463 0.306884032776 S -1.664762041234 1.408116998258 0.306866112905 C 0.725003590532 0.026451429110 -0.027400821647 C -0.725024805255 -0.026418741316 -0.027397633733 C 1.556521701547 1.104719230879 -0.259466257145 C -1.556535911252 -1.104695015426 -0.259444931986 C 2.939411490555 0.774596555605 -0.178817349300 C -2.939431537510 -0.774591420422 -0.178800950380 C 3.153156423032 -0.549401443225 0.112142668310 C -3.153193625487 0.549407798523 0.112139480073 H 1.177390490091 2.098697499199 -0.501059999352 H -1.177394017716 -2.098672196877 -0.501023485378 H 3.746130704269 1.491162626090 -0.339416281386 H -3.746141481075 -1.491170463106 -0.339388673788 H 4.102624593111 -1.070536993908 0.224505310652 H -4.102667779712 1.070532673702 0.224495913896 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000022582492 -0.000044537011 0.000069134551 S 0.000021732118 0.000042330066 0.000068786722 C 0.000201538277 0.000125681415 0.000129105885 C -0.000198416165 -0.000126260106 0.000129507887 C 0.000049526340 0.000024753680 -0.000235374833 C -0.000048536280 -0.000022675178 -0.000234837432 C -0.000063348405 -0.000076610584 -0.000053772593 C 0.000062126825 0.000076545433 -0.000053890079 C -0.000002586555 0.000022491556 0.000110295944 C 0.000000660225 -0.000021992279 0.000110356915 H -0.000058195985 0.000006514746 -0.000016080463 H 0.000058175233 -0.000005919487 -0.000015843078 H 0.000018137560 0.000010373866 -0.000022345876 H -0.000018348468 -0.000010232518 -0.000022318721 H 0.000031705355 0.000001757805 0.000018707559 H -0.000031587993 -0.000002219189 0.000018637695 *** Time spent in gradient calculation: 6.64 sec *** * Info * Energy : -1104.4205926036 a.u. * Info * Gradient : 1.454730e-04 a.u. (RMS) * Info * 2.703365e-04 a.u. (Max) * Info * Time : 11.86 sec Optimization Step 7 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.664663158341 -1.414265748204 0.280724683877 S -1.664653029169 1.414269183318 0.280698497880 C 0.724510518246 0.025974994645 -0.030475256456 C -0.724536199100 -0.026001461686 -0.030478252183 C 1.556190097229 1.107269915534 -0.246369779507 C -1.556226681409 -1.107288981628 -0.246358671740 C 2.938856441832 0.775191862295 -0.171851372711 C -2.938880254076 -0.775158574796 -0.171837334146 C 3.153163072056 -0.552945758379 0.098109105521 C -3.153175682764 0.552984026020 0.098102882568 H 1.177946586633 2.105202336732 -0.472314753466 H -1.178010361904 -2.105234281547 -0.472295067491 H 3.745187572827 1.494308369895 -0.321902225070 H -3.745226394789 -1.494260103262 -0.321876092919 H 4.102292015586 -1.076327020685 0.201595320746 H -4.102295149988 1.076385897497 0.201582493407 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000157995636 -0.000135809926 0.000076672166 S -0.000157954620 0.000135939131 0.000076045944 C -0.000215363610 0.000329204395 0.000012704567 C 0.000209919965 -0.000330931704 0.000011995941 C -0.000154602345 0.000107701452 -0.000152596756 C 0.000156908778 -0.000114264158 -0.000154098958 C -0.000238291041 -0.000328542856 0.000038218532 C 0.000245239516 0.000335062826 0.000039735339 C 0.000199778259 0.000059134214 0.000062132639 C -0.000204148525 -0.000058139466 0.000062561211 H -0.000041792862 -0.000026549249 -0.000027969314 H 0.000042065715 0.000025676635 -0.000028520919 H -0.000071849294 -0.000025887757 -0.000015022732 H 0.000072772619 0.000026333405 -0.000014943312 H -0.000036781257 -0.000019409226 0.000006827043 H 0.000036103257 0.000020479614 0.000007072613 *** Time spent in gradient calculation: 6.67 sec *** * Info * Energy : -1104.4206173800 a.u. * Info * Gradient : 2.482514e-04 a.u. (RMS) * Info * 4.171192e-04 a.u. (Max) * Info * Time : 12.37 sec Optimization Step 8 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.664376781283 -1.422024871836 0.242502328777 S -1.664523163760 1.422089703357 0.242500699954 C 0.724445809261 0.025497862750 -0.035783343873 C -0.724455584276 -0.025346039966 -0.035769270013 C 1.557509279687 1.110435374921 -0.228626694728 C -1.557483254176 -1.110313186212 -0.228579933138 C 2.940141390698 0.776443892051 -0.162240011801 C -2.940162360757 -0.776501963126 -0.162216084881 C 3.153351485351 -0.557358712219 0.078889626882 C -3.153430155724 0.557293119341 0.078889848500 H 1.180741646783 2.113843150898 -0.431945570776 H -1.180636240369 -2.113693188351 -0.431880682573 H 3.746716749700 1.498462756635 -0.296515827515 H -3.746674365718 -1.498595199573 -0.296481034458 H 4.101943893419 -1.083863668220 0.171213771953 H -4.102056994053 1.083737209767 0.171203474743 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000129794196 -0.000252992898 0.000015598359 S -0.000129873850 0.000248999463 0.000016800235 C -0.000396896466 0.000346906224 0.000010725530 C 0.000417229767 -0.000346841666 0.000011720251 C -0.000037574855 0.000032803736 -0.000021950473 C 0.000034450025 -0.000003450306 -0.000015140068 C -0.000037763643 -0.000186268303 -0.000011222925 C 0.000014695786 0.000169873459 -0.000014794056 C 0.000118521299 0.000139106651 0.000059849548 C -0.000108707484 -0.000147253979 0.000057657225 H -0.000010388947 -0.000004402984 -0.000045972645 H 0.000008882986 0.000007143765 -0.000045016001 H -0.000034081372 0.000011739369 -0.000020316660 H 0.000031464764 -0.000013088119 -0.000020441468 H -0.000019334992 -0.000038192951 0.000012193786 H 0.000019576463 0.000035931670 0.000011571878 *** Time spent in gradient calculation: 6.64 sec *** * Info * Energy : -1104.4206395311 a.u. * Info * Gradient : 2.355803e-04 a.u. (RMS) * Info * 5.426944e-04 a.u. (Max) * Info * Time : 12.85 sec Optimization Step 9 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663985948634 -1.428636077359 0.207562041963 S -1.663568275900 1.428431267023 0.207475763971 C 0.724442364466 0.024278859039 -0.040632254297 C -0.724505868066 -0.024825362619 -0.040677389118 C 1.558221706453 1.112445482721 -0.212037687624 C -1.558401328158 -1.112897412925 -0.212118188048 C 2.940775797322 0.777101564119 -0.153343018607 C -2.940755178363 -0.776759877688 -0.153352814080 C 3.153186380768 -0.561528194811 0.060235518458 C -3.153080207897 0.561887955460 0.060219875331 H 1.182437834326 2.120445970370 -0.393260340158 H -1.182961089506 -2.121030391147 -0.393355927737 H 3.747591585620 1.501462082743 -0.272582553650 H -3.747794419320 -1.500863579513 -0.272581513034 H 4.101487303242 -1.090281358320 0.141721968248 H -4.101256360323 1.090872387722 0.141707640886 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000072914706 -0.000110036209 0.000054101143 S -0.000086526635 0.000104155748 0.000045997731 C -0.000285064309 0.000123396466 -0.000036775606 C 0.000208077918 -0.000139198366 -0.000041460229 C -0.000027816276 -0.000077256552 0.000039815641 C 0.000059595146 -0.000058174866 0.000014366028 C 0.000069304320 -0.000003372409 0.000005172632 C 0.000054973253 0.000106687335 0.000022760758 C -0.000009525839 0.000080610787 -0.000037409236 C -0.000074291061 -0.000036129888 -0.000027065186 H 0.000023669646 -0.000006444746 -0.000022079631 H -0.000015240117 -0.000005846105 -0.000026319765 H -0.000019268690 0.000013073840 0.000006484298 H 0.000033560407 -0.000004143110 0.000007668734 H -0.000023490193 -0.000010752840 -0.000003414426 H 0.000019139146 0.000023411501 -0.000000684510 *** Time spent in gradient calculation: 6.60 sec *** * Info * Energy : -1104.4206474173 a.u. * Info * Gradient : 1.272897e-04 a.u. (RMS) * Info * 3.127951e-04 a.u. (Max) * Info * Time : 12.75 sec Optimization Step 10 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662805002105 -1.430044776918 0.196871249627 S -1.663932267235 1.430767908061 0.197002031999 C 0.724624390175 0.025029899333 -0.042322811441 C -0.724569515634 -0.023456969170 -0.042207167152 C 1.558950512499 1.113800583496 -0.207668132447 C -1.558650218337 -1.112457418275 -0.207391299926 C 2.941011903338 0.776222237344 -0.150887903118 C -2.941302544163 -0.777232884658 -0.150826352686 C 3.152939142702 -0.563709252305 0.055141694124 C -3.153127753225 0.562717585588 0.055142942538 H 1.184113893149 2.123337935353 -0.382321130958 H -1.182855744657 -2.121633243065 -0.381955560864 H 3.748558873837 1.500470356605 -0.265798699901 H -3.748276763271 -1.502157712747 -0.265707034450 H 4.100918750119 -1.093501136495 0.133838634665 H -4.101403661773 1.091953766339 0.133818306363 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000054484807 0.000012941655 -0.000006592873 S 0.000017595907 0.000062225321 0.000022291806 C 0.000039798892 0.000070461093 -0.000016814322 C 0.000164828590 -0.000002514963 -0.000004364409 C -0.000071815700 0.000201446500 -0.000015887902 C -0.000051258351 0.000225185254 0.000059137261 C -0.000195148290 -0.000184164535 0.000022030757 C -0.000229516731 -0.000181873007 -0.000036082814 C 0.000166205405 -0.000065854569 0.000009599704 C 0.000164362345 -0.000099251714 -0.000023898714 H -0.000006164758 0.000021271954 -0.000015258503 H -0.000026598745 0.000014948304 -0.000004647158 H -0.000027922557 -0.000009242139 0.000006777650 H -0.000018686629 -0.000025404945 0.000002072167 H 0.000007269407 -0.000024430682 0.000005476275 H 0.000012566043 -0.000015727128 -0.000002678462 *** Time spent in gradient calculation: 6.62 sec *** * Info * Energy : -1104.4206473023 a.u. * Info * Gradient : 1.537891e-04 a.u. (RMS) * Info * 2.950554e-04 a.u. (Max) * Info * Time : 12.23 sec Optimization Step 11 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663006162248 -1.431235734530 0.192955810382 S -1.663179319952 1.431145856885 0.192966394526 C 0.724680820578 0.024068343771 -0.042893694153 C -0.724670148429 -0.024068458967 -0.042882363251 C 1.559135342833 1.113150058140 -0.205948299730 C -1.559028755648 -1.113203879727 -0.205916510454 C 2.941451904176 0.776511804744 -0.149997961946 C -2.941299851811 -0.776361710126 -0.149949488104 C 3.152816901196 -0.563941698828 0.053339699809 C -3.153086648168 0.564023285740 0.053362263244 H 1.183920606015 2.122979709089 -0.378049412362 H -1.183828856928 -2.123044633658 -0.377997761878 H 3.748960438563 1.501087142853 -0.263340693208 H -3.748748771202 -1.500994717995 -0.263291967769 H 4.100858546737 -1.093761065928 0.131070589043 H -4.101185628634 1.093753289337 0.131072225610 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000039363020 -0.000017276683 -0.000017172739 S -0.000003862725 -0.000052728846 -0.000025232002 C 0.000053898345 -0.000029802796 0.000012817386 C -0.000044880391 -0.000002263483 0.000012044980 C 0.000034453355 -0.000041745891 0.000014210204 C 0.000010662816 -0.000022992749 0.000005545500 C 0.000069085565 0.000074638838 -0.000026207960 C 0.000031634806 0.000026813086 -0.000011933895 C -0.000076248021 0.000020374396 0.000011865154 C -0.000046586564 0.000028981675 0.000018461419 H 0.000005996954 0.000002490655 -0.000000772722 H 0.000005611046 -0.000005763064 -0.000000251350 H 0.000013061547 0.000012896454 -0.000001073481 H -0.000003764636 -0.000000943488 0.000000987678 H 0.000003890156 0.000007227682 0.000003439360 H -0.000013634667 0.000000149938 0.000004447922 *** Time spent in gradient calculation: 6.58 sec *** * Info * Energy : -1104.4206478010 a.u. * Info * Gradient : 4.928333e-05 a.u. (RMS) * Info * 1.050268e-04 a.u. (Max) * Info * Time : 12.23 sec Optimization Step 12 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.663335973178 -1.430764373119 0.196842571703 S -1.662816775350 1.430684824813 0.196742598685 C 0.724581253458 0.023833784777 -0.042238612845 C -0.724671644342 -0.024305937162 -0.042285889410 C 1.558815273567 1.112687437740 -0.207476161100 C -1.559108611542 -1.113022332703 -0.207552986322 C 2.941159895979 0.776269581636 -0.150838029664 C -2.941320597930 -0.776100896741 -0.150880733767 C 3.153064687517 -0.563682652099 0.055070676482 C -3.152729315446 0.563939155793 0.055028439720 H 1.183412739668 2.122052439016 -0.381822274867 H -1.183997270167 -2.122497530618 -0.381909545922 H 3.748463263331 1.500798998006 -0.265771710253 H -3.748883251899 -1.500344583577 -0.265796077659 H 4.101218538284 -1.093159656021 0.133653788566 H -4.100715065835 1.093711235318 0.133624460599 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000022775874 0.000027850979 0.000002193220 S 0.000008196979 0.000034274262 0.000003540683 C -0.000044729746 0.000014167439 -0.000000874379 C -0.000030919524 0.000004036435 -0.000004408001 C -0.000016655027 -0.000026100401 0.000008425484 C -0.000000243827 -0.000028952210 -0.000004166408 C 0.000003568117 -0.000008251294 0.000001183615 C 0.000006458105 -0.000001200173 0.000001516604 C 0.000024012249 -0.000001063979 -0.000004221435 C 0.000022519895 -0.000007262986 -0.000001949722 H -0.000001155730 -0.000002686990 0.000000446586 H -0.000002841571 -0.000004653432 -0.000003360564 H -0.000001926449 0.000000801967 0.000002125320 H 0.000005114167 -0.000004592185 0.000001019573 H 0.000001807082 0.000003392624 -0.000000779252 H 0.000004077798 0.000000169066 0.000000481956 *** Time spent in gradient calculation: 6.58 sec *** * Info * Energy : -1104.4206479382 a.u. * Info * Gradient : 2.379471e-05 a.u. (RMS) * Info * 4.692793e-05 a.u. (Max) * Info * Time : 11.64 sec Optimization Step 13 ====================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.662762823275 -1.430722391749 0.197542284717 S -1.663123516894 1.430820669188 0.197566038203 C 0.724628355589 0.024175150866 -0.042157294812 C -0.724614857596 -0.023839018594 -0.042126481729 C 1.559110569129 1.112776444828 -0.207880182751 C -1.558976937950 -1.112528086710 -0.207801686553 C 2.941309353763 0.775819676519 -0.151078723257 C -2.941269467519 -0.775931272836 -0.151030119248 C 3.152726262995 -0.564131477471 0.055376580835 C -3.152951328522 0.563977716369 0.055392028771 H 1.184018125462 2.122178997059 -0.382683903696 H -1.183690872437 -2.121861475897 -0.382574017633 H 3.748886533696 1.499987805467 -0.266346149916 H -3.748684548427 -1.500282861818 -0.266286886664 H 4.100699977466 -1.093897547070 0.134144484212 H -4.101027412617 1.093564345389 0.134142954350 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000001936032 -0.000020273702 0.000006843342 S -0.000016137943 -0.000010023833 0.000006882063 C 0.000007877743 0.000003297317 -0.000006554529 C 0.000040322412 -0.000010694874 -0.000003906269 C -0.000006601218 0.000025996411 -0.000004464858 C 0.000011077030 0.000019532629 0.000004886032 C -0.000015493779 -0.000010988842 0.000006062226 C -0.000005663389 0.000002511604 0.000003754064 C -0.000001890719 0.000003260417 -0.000004405475 C -0.000010560675 -0.000005140180 -0.000006715749 H 0.000000398160 0.000002601494 -0.000001962698 H 0.000000528585 0.000002592371 0.000000429142 H -0.000006497111 0.000001842020 0.000000951683 H 0.000003119418 -0.000001090739 0.000001355433 H -0.000003608831 -0.000000013482 -0.000000522530 H 0.000001162704 -0.000003366250 -0.000001450500 *** Time spent in gradient calculation: 6.60 sec *** * Info * Energy : -1104.4206479643 a.u. * Info * Gradient : 1.728573e-05 a.u. (RMS) * Info * 4.189912e-05 a.u. (Max) * Info * Time : 11.21 sec * Info * Geometry optimization completed. Final Geometry (Angstroms) ============================ Atom Coordinate X Coordinate Y Coordinate Z S 1.662762823275 -1.430722391749 0.197542284717 S -1.663123516894 1.430820669188 0.197566038203 C 0.724628355589 0.024175150866 -0.042157294812 C -0.724614857596 -0.023839018594 -0.042126481729 C 1.559110569129 1.112776444828 -0.207880182751 C -1.558976937950 -1.112528086710 -0.207801686553 C 2.941309353763 0.775819676519 -0.151078723257 C -2.941269467519 -0.775931272836 -0.151030119248 C 3.152726262995 -0.564131477471 0.055376580835 C -3.152951328522 0.563977716369 0.055392028771 H 1.184018125462 2.122178997059 -0.382683903696 H -1.183690872437 -2.121861475897 -0.382574017633 H 3.748886533696 1.499987805467 -0.266346149916 H -3.748684548427 -1.500282861818 -0.266286886664 H 4.100699977466 -1.093897547070 0.134144484212 H -4.101027412617 1.093564345389 0.134142954350 Summary of Geometry Optimization ================================== Opt.Step Energy (a.u.) Energy Change (a.u.) Displacement (RMS, Max) ------------------------------------------------------------------------------------- 0 -1104.417124427740 0.000000000000 0.000e+00 0.000e+00 1 -1104.419319623176 -0.002195195436 6.972e-02 1.180e-01 2 -1104.420101263469 -0.000781640293 3.295e-02 4.669e-02 3 -1104.420373256791 -0.000271993321 1.634e-02 2.664e-02 4 -1104.420381675688 -0.000008418898 1.882e-02 3.056e-02 5 -1104.420576930662 -0.000195254974 9.674e-03 1.730e-02 6 -1104.420592603630 -0.000015672968 7.143e-03 1.327e-02 7 -1104.420617379993 -0.000024776363 1.907e-02 2.954e-02 8 -1104.420639531116 -0.000022151123 2.669e-02 4.144e-02 9 -1104.420647417278 -0.000007886162 2.509e-02 3.939e-02 10 -1104.420647302279 0.000000114999 7.246e-03 1.152e-02 11 -1104.420647800982 -0.000000498703 2.721e-03 4.365e-03 12 -1104.420647938246 -0.000000137264 2.524e-03 3.937e-03 13 -1104.420647964303 -0.000000026057 6.763e-04 9.946e-04 Statistical Deviation between Optimized Geometry and Initial Geometry ========================================= Internal Coord. RMS deviation Max. deviation ----------------------------------------------------------- Bonds 0.016 Angstrom 0.035 Angstrom Angles 1.141 degree 2.008 degree Dihedrals 4.021 degree 12.236 degree *** Time spent in Optimization Driver: 165.02 sec * Info * Optimization results written to file: bithio-S0-opt.h5 !========================================================================================================================! ! VeloxChem execution completed at Mon Apr 13 19:50:19 2026. ! !========================================================================================================================! ! Total execution time is 171.82 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. ! !========================================================================================================================!