!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Jun 15 11:06:07 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file Sn2-ts.inp... * Info * @jobs * Info * task: optimize * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * dispersion: yes * Info * @end * Info * @optimize * Info * transition: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C -0.958565365001 0.082810329601 -0.607450127181 C -1.266721765210 0.161564304416 0.737205612337 O -0.571318406706 -0.552635962856 1.581216123694 H -0.667255223825 -0.898103805146 -0.989570052974 H -1.527769932065 0.699085898972 -1.303754236807 H -2.265113517907 0.463899870329 1.071348490367 H 0.409312502108 -0.359313992243 1.284450564771 C 1.287844465926 0.704569952196 -0.410356738245 O 1.643992797005 0.079820002858 0.643629892952 H 1.725114973846 0.336050045752 -1.360438050652 H 1.213061740911 1.806920314360 -0.314034717792 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 11 Number of alpha electrons : 20 Number of beta electrons : 20 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/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 : 100 Primitive Basis Functions : 162 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: 174.1048777542 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 150631 points generated in 0.08 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: -266.359943142836 a.u. Time: 0.15 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 -268.061793743488 0.0000000000 0.50880603 0.03489599 0.00000000 2 -268.064208088214 -0.0024143447 0.48948825 0.02387564 0.27219669 3 -268.087854585962 -0.0236464977 0.14505013 0.00770965 0.15591440 4 -268.089776863116 -0.0019222772 0.03623327 0.00150643 0.05389749 5 -268.089919242412 -0.0001423793 0.01149562 0.00059418 0.01442717 6 -268.089933171945 -0.0000139295 0.00224509 0.00013188 0.00381992 7 -268.089933356901 -0.0000001850 0.00162813 0.00006963 0.00103956 8 -268.089933686182 -0.0000003293 0.00016549 0.00000780 0.00053539 9 -268.089933688448 -0.0000000023 0.00010306 0.00000472 0.00008995 10 -268.089933690031 -0.0000000016 0.00001572 0.00000081 0.00004397 11 -268.089933690069 -0.0000000000 0.00000275 0.00000011 0.00000738 12 -268.089933690070 -0.0000000000 0.00000042 0.00000002 0.00000136 * Info * Checkpoint written to file: Sn2-ts_scf.h5 * Info * SCF results written to file: Sn2-ts.h5 *** SCF converged in 12 iterations. Time: 1.94 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -268.0899336901 a.u. Electronic Energy : -442.1837224271 a.u. Nuclear Repulsion Energy : 174.1048777542 a.u. D4 Dispersion Correction : -0.0110890171 a.u. ------------------------------------ Gradient Norm : 0.0000004195 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. 16: -------------------------- Occupation: 2.000 Energy: -0.41416 a.u. ( 1 C 1p+1: 0.16) ( 1 C 1p-1: -0.27) ( 2 C 1p+1: -0.19) ( 4 H 1s : 0.25) ( 5 H 1s : -0.20) ( 6 H 1s : 0.21) ( 9 O 1p+1: -0.25) ( 9 O 2p+1: -0.16) Molecular Orbital No. 17: -------------------------- Occupation: 2.000 Energy: -0.36481 a.u. ( 1 C 1p-1: -0.18) ( 3 O 1p+1: 0.20) ( 3 O 1p-1: 0.26) ( 3 O 2p-1: 0.18) ( 4 H 1s : 0.17) ( 8 C 1p+1: 0.25) ( 9 O 1p+1: 0.31) ( 9 O 1p-1: 0.18) ( 9 O 2p+1: 0.22) Molecular Orbital No. 18: -------------------------- Occupation: 2.000 Energy: -0.34160 a.u. ( 1 C 3s : 0.16) ( 1 C 1p0 : 0.20) ( 3 O 1p+1: -0.20) ( 3 O 1p0 : 0.46) ( 3 O 2p0 : 0.32) ( 7 H 1s : -0.16) Molecular Orbital No. 19: -------------------------- Occupation: 2.000 Energy: -0.25924 a.u. ( 9 O 1p+1: -0.23) ( 9 O 1p-1: 0.41) ( 9 O 1p0 : 0.30) ( 9 O 2p+1: -0.17) ( 9 O 2p-1: 0.32) ( 9 O 2p0 : 0.22) ( 10 H 1s : 0.24) ( 10 H 2s : 0.19) ( 11 H 1s : -0.20) ( 11 H 2s : -0.18) Molecular Orbital No. 20: -------------------------- Occupation: 2.000 Energy: -0.24069 a.u. ( 1 C 1p+1: 0.34) ( 1 C 1p-1: 0.15) ( 1 C 2p+1: 0.29) ( 2 C 1p-1: 0.20) ( 3 O 1p-1: -0.26) ( 3 O 2p-1: -0.21) ( 9 O 1p+1: 0.19) ( 9 O 1p-1: 0.23) ( 9 O 2p+1: 0.16) ( 9 O 2p-1: 0.17) Molecular Orbital No. 21: -------------------------- Occupation: 0.000 Energy: -0.07503 a.u. ( 1 C 3s : 0.19) ( 2 C 3s : -0.20) ( 2 C 1p+1: -0.19) ( 2 C 1p-1: -0.34) ( 2 C 2p+1: -0.19) ( 2 C 2p-1: -0.33) ( 3 O 1p-1: 0.21) ( 3 O 2p-1: 0.21) ( 4 H 2s : -0.25) ( 8 C 3s : 0.39) ( 8 C 1p+1: -0.34) ( 8 C 2p+1: -0.31) ( 9 O 1p+1: 0.27) ( 9 O 2p+1: 0.26) ( 10 H 2s : -0.17) ( 11 H 2s : -0.18) Molecular Orbital No. 22: -------------------------- Occupation: 0.000 Energy: -0.00084 a.u. ( 1 C 2s : -0.17) ( 1 C 3s : -0.71) ( 1 C 1p+1: -0.35) ( 1 C 1p-1: -0.16) ( 1 C 2p+1: -0.49) ( 1 C 2p-1: -0.17) ( 2 C 3s : 0.40) ( 2 C 1p-1: 0.26) ( 2 C 2p-1: 0.34) ( 4 H 2s : 0.38) ( 6 H 2s : -0.23) ( 7 H 2s : -0.16) ( 8 C 3s : 0.37) ( 8 C 1p+1: -0.36) ( 8 C 2p+1: -0.44) ( 9 O 1p+1: 0.16) ( 9 O 2p+1: 0.18) Molecular Orbital No. 23: -------------------------- Occupation: 0.000 Energy: 0.06960 a.u. ( 1 C 3s : -1.50) ( 1 C 2p0 : 0.24) ( 2 C 2p+1: 0.27) ( 2 C 2p-1: -0.17) ( 2 C 2p0 : -0.25) ( 4 H 2s : 0.73) ( 5 H 2s : 1.04) ( 6 H 2s : 0.69) ( 8 C 2s : -0.19) ( 8 C 3s : -1.31) ( 8 C 2p+1: -0.21) ( 8 C 2p-1: -0.29) ( 8 C 2p0 : 0.29) ( 10 H 2s : 0.99) ( 11 H 2s : 0.99) Molecular Orbital No. 24: -------------------------- Occupation: 0.000 Energy: 0.08452 a.u. ( 1 C 2p-1: 0.36) ( 1 C 2p0 : -0.31) ( 2 C 2s : 0.16) ( 2 C 3s : 1.23) ( 2 C 1p+1: -0.26) ( 2 C 2p+1: -0.72) ( 4 H 2s : 0.33) ( 5 H 2s : -0.73) ( 6 H 2s : -1.62) ( 8 C 3s : -1.05) ( 8 C 2p-1: -0.15) ( 8 C 2p0 : 0.31) ( 10 H 2s : 0.87) ( 11 H 2s : 0.65) Molecular Orbital No. 25: -------------------------- Occupation: 0.000 Energy: 0.11550 a.u. ( 1 C 3s : 1.87) ( 1 C 1p-1: -0.17) ( 1 C 2p+1: -0.20) ( 1 C 2p-1: -0.42) ( 1 C 2p0 : -0.35) ( 2 C 3s : -0.60) ( 2 C 2p+1: 0.42) ( 4 H 2s : -1.50) ( 5 H 2s : -0.92) ( 6 H 2s : 0.75) ( 7 H 2s : -0.21) ( 8 C 3s : -1.07) ( 8 C 1p-1: -0.18) ( 8 C 2p-1: -0.42) ( 10 H 2s : 0.44) ( 11 H 2s : 1.14) Ground State Dipole Moment ---------------------------- X : -0.622611 a.u. -1.582520 Debye Y : 0.485962 a.u. 1.235193 Debye Z : -0.800470 a.u. -2.034593 Debye Total : 1.124525 a.u. 2.858258 Debye Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : No Max. Number of Steps : 300 Transition State : Yes IRC : No Hessian : first * 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... SCF Hessian Driver Setup ========================== Hessian Type : Analytical * Info * Computing analytical Hessian... Reference: P. Deglmann, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2002, 362, 511-518. * 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 * CPHF/CPKS integral derivatives computed in 4.77 sec. * Info * CPHF/CPKS right-hand side computed in 5.17 sec. 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 * 30 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 4.99e-01 and 9.03e-02 * Info * 60 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 4.26e-02 and 1.12e-02 * Info * 90 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.40e-03 and 1.06e-03 * Info * 114 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 1.94e-04 and 6.65e-05 * Info * 140 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 9.29e-05 and 4.18e-06 * Info * Checkpoint written to file: Sn2-ts_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 5 iterations. Time: 30.93 sec * Info * First order derivative contributions to the Hessian computed in 0.00 sec. * Info * Second order derivative contributions to the Hessian computed in 29.82 sec. *** Time spent in Hessian calculation: 60.76 sec *** 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 C -0.958565365001 0.082810329601 -0.607450127181 C -1.266721765210 0.161564304416 0.737205612337 O -0.571318406706 -0.552635962856 1.581216123694 H -0.667255223825 -0.898103805146 -0.989570052974 H -1.527769932065 0.699085898972 -1.303754236807 H -2.265113517907 0.463899870329 1.071348490367 H 0.409312502108 -0.359313992243 1.284450564771 C 1.287844465926 0.704569952196 -0.410356738245 O 1.643992797005 0.079820002858 0.643629892952 H 1.725114973846 0.336050045752 -1.360438050652 H 1.213061740911 1.806920314360 -0.314034717792 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.003331075249 -0.012417142251 0.006156403773 C 0.012726309072 0.042431472766 0.014852741749 O -0.006123916951 -0.017381655568 -0.004734836835 H -0.013823499618 -0.003648117559 -0.000616547086 H 0.002253130202 -0.000670719991 0.001790218907 H -0.003963002811 -0.022015652898 -0.008435285461 H -0.005293094426 0.012377992483 -0.007620374556 C -0.038498190977 0.010563258079 -0.039187896317 O 0.019735166069 -0.009052778433 0.022242339744 H 0.015222169841 0.000913332415 0.007744548156 H 0.014448874498 -0.001105108826 0.007841974583 *** Time spent in gradient calculation: 1.49 sec *** * Info * Energy : -268.0899336901 a.u. * Info * Gradient : 2.768677e-02 a.u. (RMS) * Info * 5.594090e-02 a.u. (Max) * Info * Time : 1.77 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 C -0.948722487863 0.085526715011 -0.612769436054 C -1.256693892682 0.159811537628 0.734659921115 O -0.566695065389 -0.548640666483 1.585881830015 H -0.661504235109 -0.895629791997 -0.997329919356 H -1.520610688995 0.703902818102 -1.305787116996 H -2.255807870330 0.465092223401 1.067829700554 H 0.421957572498 -0.360653097737 1.294653803177 C 1.282394935112 0.703288517419 -0.408308496575 O 1.633610598272 0.077720831851 0.646530582643 H 1.715652742392 0.333333712921 -1.360266992213 H 1.204427225834 1.806101342069 -0.315569833252 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.002211242843 -0.011912777365 0.004333406636 C 0.013960540893 0.041738523591 0.014078129670 O -0.006057615186 -0.017107119056 -0.003326786305 H -0.013668875414 -0.003503669832 -0.000512521661 H 0.002110980474 -0.000448973724 0.001449441756 H -0.004408154996 -0.021860613303 -0.007936823411 H -0.004510991413 0.011545286874 -0.006458304020 C -0.035197468362 0.010313367835 -0.037029211244 O 0.017408337370 -0.008634114320 0.020934954195 H 0.014589461120 0.000638003106 0.006938714107 H 0.013573706774 -0.000771944282 0.007561008623 *** Time spent in gradient calculation: 1.47 sec *** * Info * Energy : -268.0911888454 a.u. * Info * Gradient : 2.635193e-02 a.u. (RMS) * Info * 5.211900e-02 a.u. (Max) * Info * Time : 3.32 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 C -0.933599079932 0.089494772450 -0.619424988132 C -1.243173876513 0.157707859624 0.731261195238 O -0.560175189055 -0.543200003196 1.590840650022 H -0.651405829999 -0.891961435085 -1.006967444695 H -1.508556524719 0.710644562277 -1.308486564646 H -2.243083375579 0.467716837816 1.063300314678 H 0.439633974081 -0.362413466693 1.306522950669 C 1.274663282696 0.701280255829 -0.404930320303 O 1.618981398297 0.074579963291 0.650823782429 H 1.701116592369 0.329270338777 -1.359943283048 H 1.191247533600 1.804682816900 -0.317807749481 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000821450603 -0.011431742374 0.002282703681 C 0.015549565053 0.040749495384 0.013041491740 O -0.005695886873 -0.016449622374 -0.002081546025 H -0.013315503102 -0.003310166051 -0.000413460813 H 0.001876459727 -0.000144941598 0.001062488511 H -0.005055644642 -0.021546528762 -0.007198733049 H -0.003612772007 0.010325136453 -0.004782901944 C -0.030112531808 0.009810585705 -0.033536293510 O 0.013771930015 -0.007947345758 0.018799435931 H 0.013571141751 0.000244719465 0.005773632048 H 0.012206164970 -0.000303567498 0.007084482999 *** Time spent in gradient calculation: 1.45 sec *** * Info * Energy : -268.0928588191 a.u. * Info * Gradient : 2.439147e-02 a.u. (RMS) * Info * 4.612695e-02 a.u. (Max) * Info * Time : 3.41 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 C -0.910159705939 0.095243539993 -0.627060864685 C -1.226098049962 0.155311180071 0.726743993608 O -0.551725264881 -0.535935853897 1.594982836108 H -0.632927873905 -0.886327286769 -1.018049509378 H -1.487721508450 0.719991492084 -1.312096943356 H -2.226374620247 0.473725705837 1.057644944374 H 0.463330121885 -0.364815060050 1.317920794533 C 1.263567941089 0.697884900023 -0.399094880941 O 1.599983445875 0.069968847554 0.657102284888 H 1.678198958702 0.323342780751 -1.359222511766 H 1.170824323443 1.801931553556 -0.320994623324 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000772267082 -0.011128876490 0.000329766190 C 0.017342980556 0.039273377775 0.011668331875 O -0.004759716992 -0.015073963115 -0.001531245895 H -0.012529475662 -0.003044848501 -0.000381480598 H 0.001489669910 0.000259625492 0.000707265741 H -0.005950229745 -0.020898197125 -0.006088469531 H -0.002780537056 0.008574961597 -0.002534128029 C -0.022399284117 0.008711345115 -0.027703252605 O 0.008360920781 -0.006706923943 0.015172638957 H 0.011905685410 -0.000275392079 0.004163798343 H 0.010088616293 0.000303556649 0.006230314853 *** Time spent in gradient calculation: 1.48 sec *** * Info * Energy : -268.0950885177 a.u. * Info * Gradient : 2.155800e-02 a.u. (RMS) * Info * 4.448963e-02 a.u. (Max) * Info * Time : 3.48 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 C -0.874930551947 0.102874164576 -0.634417632072 C -1.208075051007 0.152266887788 0.720195661989 O -0.543551634487 -0.526361946395 1.597028083790 H -0.597481546380 -0.877064604777 -1.029568836241 H -1.452155828338 0.732139092394 -1.317302473211 H -2.206085202803 0.488326660383 1.050305563860 H 0.490922611566 -0.369775256748 1.324356133316 C 1.248715921678 0.692029395672 -0.388461954487 O 1.581485060502 0.063691183261 0.665802076408 H 1.640802279781 0.315421092106 -1.357832359335 H 1.138687855102 1.796190845091 -0.325041016551 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.002076777753 -0.010995717469 -0.000918494925 C 0.018479422565 0.036630209105 0.009826525443 O -0.003401098245 -0.012463233697 -0.002150435737 H -0.010878001811 -0.002657811372 -0.000555938979 H 0.000885268465 0.000775035236 0.000556476052 H -0.006996425470 -0.019512996635 -0.004415786082 H -0.002173453067 0.006226730354 -0.000193936232 C -0.011562952166 0.006343733698 -0.018079316190 O 0.001721963400 -0.004396162679 0.009150116051 H 0.009108302620 -0.000844528910 0.002196826533 H 0.006894696154 0.000890988623 0.004622860593 *** Time spent in gradient calculation: 1.43 sec *** * Info * Energy : -268.0983534207 a.u. * Info * Gradient : 1.774202e-02 a.u. (RMS) * Info * 4.218794e-02 a.u. (Max) * Info * Time : 3.39 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 C -0.843522417692 0.105807628242 -0.637949582510 C -1.204267312836 0.145733727832 0.709948420741 O -0.546409380214 -0.515880679806 1.600352778011 H -0.540980046532 -0.864052146687 -1.038976043115 H -1.413375224524 0.738495787722 -1.325125509889 H -2.190159354664 0.520220501229 1.040404426536 H 0.499683005521 -0.386250333689 1.324289182909 C 1.247380922197 0.687653801591 -0.372393306852 O 1.585783844640 0.057951515645 0.671968048701 H 1.590986778252 0.309897208386 -1.358806838262 H 1.098397689199 1.788032998893 -0.325299449996 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000660633860 -0.009519080543 -0.001025238125 C 0.015852320636 0.030554750906 0.008784841810 O -0.006277206594 -0.008686678841 -0.002271993335 H -0.008841447018 -0.002341070264 -0.001067209928 H 0.000431112514 0.001365242192 0.000708418526 H -0.007561757676 -0.016820335400 -0.002606586342 H 0.001225678214 0.004462412199 -0.000834484834 C -0.002526374239 0.003467223239 -0.008295825416 O -0.001063575879 -0.002145396837 0.003616479836 H 0.005077880336 -0.001193788983 0.000779727069 H 0.003031420678 0.000850289605 0.002255215072 *** Time spent in gradient calculation: 1.45 sec *** * Info * Energy : -268.1029576681 a.u. * Info * Gradient : 1.374903e-02 a.u. (RMS) * Info * 3.552552e-02 a.u. (Max) * Info * Time : 3.43 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 C -0.831973231300 0.097146132295 -0.641138222493 C -1.206922225879 0.134088124811 0.698213106125 O -0.548601769014 -0.507005540278 1.606424633823 H -0.486895583780 -0.855416159948 -1.047179391304 H -1.394645054917 0.729367963523 -1.334797708779 H -2.170585027490 0.560605457354 1.029556201377 H 0.493582853585 -0.412085277471 1.328735448438 C 1.241899987619 0.686300107665 -0.360411899526 O 1.597912133110 0.055395500329 0.671075736133 H 1.554960637813 0.316748669970 -1.359278317405 H 1.074340879147 1.783757692525 -0.317866804804 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.003150373350 -0.006986486615 0.000041475415 C 0.011208958544 0.023549568422 0.006142551980 O -0.006995459720 -0.005382912316 -0.001208450353 H -0.007043356994 -0.001882183444 -0.001413417332 H 0.000408734864 0.001714782279 0.000787148382 H -0.007232945399 -0.013548475926 -0.001726190776 H 0.004250435500 0.002936372462 -0.001826530565 C -0.002960844345 0.000898951558 -0.003689849939 O -0.000208449040 -0.000814406500 0.001565478040 H 0.003303384497 -0.000742317565 0.000693538581 H 0.002122989921 0.000243220835 0.000678475561 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -268.1067112493 a.u. * Info * Gradient : 1.056211e-02 a.u. (RMS) * Info * 2.679466e-02 a.u. (Max) * Info * Time : 3.34 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 C -0.799409747110 0.093532033571 -0.645387046837 C -1.192485800024 0.123920399353 0.690749653044 O -0.539625205921 -0.501133254310 1.608701963353 H -0.440791704138 -0.853651199485 -1.050786610593 H -1.355035678766 0.726957226211 -1.343700638901 H -2.138121576979 0.592966172172 1.016809830004 H 0.507471221799 -0.424929174541 1.328671559670 C 1.202026628539 0.679846797161 -0.353656743699 O 1.589084522958 0.051446625782 0.674379105226 H 1.521060082363 0.325092187939 -1.356109533024 H 1.049557218034 1.779900260157 -0.312073517100 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000629433491 -0.005878773870 0.000433184384 C 0.010068565781 0.019186637339 0.001851999382 O -0.000927829447 -0.003308762694 -0.000960679651 H -0.004270058845 -0.000717116484 -0.001271499357 H 0.000207658612 0.001755352271 0.000777617180 H -0.006444700862 -0.010989495422 -0.001162199893 H -0.000474798809 0.000628287226 0.000350892886 C -0.002168023527 -0.000982849573 0.000278901734 O 0.000332920827 0.000895083250 -0.000448590827 H 0.002324484128 -0.000626419685 0.000336338130 H 0.001994123290 0.000021381530 -0.000137053836 *** Time spent in gradient calculation: 1.45 sec *** * Info * Energy : -268.1086132699 a.u. * Info * Gradient : 8.124380e-03 a.u. (RMS) * Info * 2.174702e-02 a.u. (Max) * Info * Time : 3.32 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 C -0.774593037300 0.080149116361 -0.642660095563 C -1.190477391000 0.111289206171 0.689233405719 O -0.537204620589 -0.501172398284 1.610150016744 H -0.405157121720 -0.866657217416 -1.038529798512 H -1.316095675585 0.712333385028 -1.352931752274 H -2.108987285394 0.634243105158 1.009537690585 H 0.515981153805 -0.429644042764 1.312304713329 C 1.191469665119 0.685118900279 -0.351588279095 O 1.576064462416 0.036705095018 0.670036197096 H 1.493744934442 0.343412862387 -1.362410904758 H 1.019064088100 1.781391325382 -0.294728733787 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000142942389 -0.005702348813 0.001853506243 C 0.005567046921 0.013155936625 0.001985325862 O 0.002363681641 -0.001203878542 -0.001655562678 H -0.002746016645 -0.000128031939 -0.001059032613 H 0.000706957337 0.002019522523 0.000838824429 H -0.005064284508 -0.008066699637 -0.000910598231 H -0.002800049854 -0.000167580485 0.000100037041 C 0.005489636737 0.001985613055 -0.000844455866 O -0.002935080017 -0.000665515279 0.000540598983 H -0.000325628288 -0.001224896407 -0.000194927963 H -0.000376248001 -0.000016466202 -0.000610711745 *** Time spent in gradient calculation: 1.44 sec *** * Info * Energy : -268.1103479746 a.u. * Info * Gradient : 6.130769e-03 a.u. (RMS) * Info * 1.442263e-02 a.u. (Max) * Info * Time : 3.46 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 C -0.798391327821 0.058909293410 -0.652124939754 C -1.198312427289 0.106332999706 0.678739490121 O -0.548074114874 -0.495473505084 1.616628489306 H -0.393308269903 -0.876477122027 -1.040379820334 H -1.344591876484 0.678314104010 -1.369244569955 H -2.089583127380 0.673445543691 0.998121656153 H 0.496898826778 -0.446871436212 1.326800467787 C 1.198758736945 0.688592718945 -0.345362622353 O 1.601262190339 0.026822313291 0.652612937779 H 1.495655524710 0.373677131128 -1.366545814081 H 1.017360934681 1.782243912662 -0.264428116668 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.002322591165 -0.002178845337 0.000099563748 C 0.003972322032 0.007959569986 0.003443941702 O -0.005210254461 -0.000439234144 0.000376379889 H -0.002834616461 -0.000568974188 -0.001036157888 H 0.000537533527 0.001558923429 0.000578431436 H -0.004259970904 -0.006145846362 -0.000847530603 H 0.003366147193 0.000434637912 -0.001760102463 C -0.003708608680 -0.000580152959 -0.001633800714 O 0.002642315789 0.000085297253 0.000949977559 H 0.001425979474 -0.000286013461 0.000518100227 H 0.001759132081 0.000149305902 -0.000651345063 *** Time spent in gradient calculation: 1.44 sec *** * Info * Energy : -268.1115202765 a.u. * Info * Gradient : 4.699564e-03 a.u. (RMS) * Info * 9.539121e-03 a.u. (Max) * Info * Time : 3.32 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 C -0.774294265923 0.048461859981 -0.660388496309 C -1.180452401170 0.103110399113 0.670335611870 O -0.536358962276 -0.489921533536 1.614285594561 H -0.368810760084 -0.890614622310 -1.038942524823 H -1.317425167624 0.662740093446 -1.384077223453 H -2.050534447546 0.706012290724 0.984595452593 H 0.514685783760 -0.450470015213 1.322060506944 C 1.172344983731 0.688749073790 -0.339058064180 O 1.585950824819 0.014087444286 0.650183576707 H 1.471457303226 0.392851080455 -1.365238873616 H 0.990097225126 1.781002541438 -0.241926308052 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000059583038 -0.001469131221 0.000098737324 C 0.004040367657 0.005646831952 -0.000095655308 O 0.000830763891 0.000455187371 0.000434118433 H -0.001545249110 0.000040361294 -0.000661623217 H 0.000461036235 0.001379272888 0.000508574466 H -0.003434358846 -0.004691150330 -0.000365144921 H -0.000623156335 -0.000795005899 0.000146197755 C -0.000350206730 -0.000515344091 0.000861142465 O -0.000449504290 0.000744167345 -0.000120319547 H 0.000110858603 -0.000845979070 -0.000057452919 H 0.000913954679 0.000034538806 -0.000709119168 *** Time spent in gradient calculation: 1.44 sec *** * Info * Energy : -268.1121902056 a.u. * Info * Gradient : 2.948438e-03 a.u. (RMS) * Info * 6.944093e-03 a.u. (Max) * Info * Time : 3.44 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 C -0.765455697968 0.028872777996 -0.662206462386 C -1.179227501692 0.101084120170 0.666495037844 O -0.535101743511 -0.484851359727 1.613034521056 H -0.358631425684 -0.915994917064 -1.025748163406 H -1.300743152791 0.635212492679 -1.398266535567 H -2.018771281433 0.748657882056 0.974988840266 H 0.519892980054 -0.446133429455 1.311385861188 C 1.163350153977 0.691623636546 -0.336967234623 O 1.586225895596 -0.009026455297 0.632729050987 H 1.464402741992 0.430754493385 -1.371159643328 H 0.962409091022 1.777269918551 -0.206685243826 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000682554483 -0.001616657653 0.001303936489 C 0.000443412945 0.002534507742 0.000228448033 O 0.001905678498 0.000860453273 -0.000371630849 H -0.001218279405 0.000018026918 -0.000586702242 H 0.000630817344 0.001293787583 0.000473224294 H -0.002091008372 -0.002869114188 -0.000144092035 H -0.002032339444 -0.000372113898 -0.000061950009 C 0.001941785450 0.000612842649 -0.000097534722 O -0.000272828922 0.000052771376 -0.000064356374 H -0.000191674082 -0.000647026615 0.000032514998 H 0.000218809403 0.000107994653 -0.000675213529 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1128825017 a.u. * Info * Gradient : 1.958509e-03 a.u. (RMS) * Info * 3.553153e-03 a.u. (Max) * Info * Time : 3.30 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 C -0.770442157793 0.012324325263 -0.674879429325 C -1.166819637546 0.105749658731 0.656438405008 O -0.534007585634 -0.475626941150 1.615363975904 H -0.347161008302 -0.930166934257 -1.026120094222 H -1.313556740882 0.603611741007 -1.417064818821 H -1.984421767512 0.784797464834 0.957553084645 H 0.525190544002 -0.451510211833 1.320977610119 C 1.159128887333 0.694870912557 -0.331467664972 O 1.587369927029 -0.026625953295 0.618846135289 H 1.456145573022 0.460584122438 -1.372999954498 H 0.945877789816 1.774075907572 -0.172001613477 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000301276055 0.000444247608 -0.000640910929 C 0.002321990514 0.000907035690 0.000053687126 O -0.000345984628 0.000757882056 0.000988218973 H -0.000900348361 -0.000094147343 -0.000334689197 H 0.000247574274 0.000682694152 0.000141533227 H -0.001658413888 -0.002026961108 -0.000011725255 H 0.000226356503 -0.000621484198 0.000473007630 C 0.000166825526 0.000603157507 -0.000776018714 O -0.000571319614 -0.000188804304 0.000640111261 H -0.000098691125 -0.000596060003 -0.000097558564 H 0.000329044529 0.000105292722 -0.000398146708 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1132957645 a.u. * Info * Gradient : 1.348535e-03 a.u. (RMS) * Info * 2.618978e-03 a.u. (Max) * Info * Time : 3.29 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 C -0.770413893801 -0.009762675953 -0.681234963178 C -1.169674384046 0.110067687265 0.645935556310 O -0.533517491816 -0.466850890572 1.605941737516 H -0.340244293499 -0.956073774892 -1.013854971738 H -1.303155185844 0.572312678759 -1.437812530484 H -1.955509328516 0.827988163569 0.940644206153 H 0.524993441154 -0.446372218073 1.302264069127 C 1.150708266429 0.696066742624 -0.323014497339 O 1.593915857562 -0.043982898534 0.604686644041 H 1.451051048166 0.497257504006 -1.370702071684 H 0.925121907142 1.768001932260 -0.133076941819 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000981372397 -0.000467888504 0.000964160757 C -0.002032503835 -0.000111550354 -0.000207804009 O 0.001188981069 0.000780379110 -0.000190111798 H -0.000597094573 -0.000072737732 -0.000322898749 H 0.000258314412 0.000531329629 0.000275990320 H -0.000416288002 -0.000707568751 0.000088859831 H -0.000697737921 0.000380448770 -0.001175078390 C -0.000878232054 -0.000697718979 0.001097708146 O 0.001156600767 0.000346263905 -0.000239394457 H 0.000348967063 -0.000190776673 0.000091604052 H 0.000701725413 0.000185927355 -0.000343059119 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1135721094 a.u. * Info * Gradient : 1.233321e-03 a.u. (RMS) * Info * 2.046142e-03 a.u. (Max) * Info * Time : 3.10 sec Optimization Step 14 ====================== * 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 C -0.761414348814 -0.023607831386 -0.690107417280 C -1.145398966190 0.118242786588 0.640086130781 O -0.529664737202 -0.456795668680 1.613812817533 H -0.327830331857 -0.972949410323 -1.009920457642 H -1.299874544134 0.546357680243 -1.451832089556 H -1.915087188773 0.860036914413 0.921098644973 H 0.538952383898 -0.452561651630 1.321987751989 C 1.138548811471 0.699767227076 -0.324729144692 O 1.590225642001 -0.065844705165 0.579870142462 H 1.435007430755 0.537226195687 -1.378907347569 H 0.891926343978 1.759491159190 -0.098342274638 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000289414786 0.000972520056 -0.000936693118 C 0.002465203357 -0.000697112438 0.000127094052 O -0.001935494912 0.000251511199 0.000999621561 H -0.000394885527 -0.000127486865 0.000041792850 H 0.000175274145 0.000158044985 -0.000168937985 H -0.000428700088 -0.000321117150 0.000032096406 H 0.000725347482 -0.000653547225 0.001799121555 C 0.000385378503 0.001204687213 -0.001538209403 O -0.000563148232 -0.000395292012 -0.000373021300 H -0.000240431252 -0.000170328106 0.000017583031 H -0.000458805099 -0.000241182727 0.000041311971 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1136432380 a.u. * Info * Gradient : 1.444962e-03 a.u. (RMS) * Info * 2.565024e-03 a.u. (Max) * Info * Time : 3.24 sec Optimization Step 15 ====================== * 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 C -0.768714780562 -0.034097564035 -0.695293549736 C -1.150712560199 0.118359149333 0.633767847896 O -0.522773584887 -0.459216991060 1.597533658263 H -0.328863552518 -0.983612251424 -1.006388319383 H -1.303042702185 0.530619599383 -1.463299270788 H -1.903749092297 0.875527996465 0.917668600524 H 0.543381767550 -0.449429336607 1.288743982347 C 1.134405952841 0.702512761082 -0.317939641775 O 1.588891468433 -0.061520850334 0.586623875314 H 1.436760862502 0.545525449610 -1.371570509703 H 0.887906232896 1.761901568697 -0.089172164539 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000444426499 -0.000326490088 0.000309389136 C -0.001193878641 0.000116896212 -0.000738212164 O 0.003101146355 0.000317239527 -0.000340883492 H 0.000005913960 -0.000037319277 0.000049606836 H 0.000053368164 -0.000090942430 0.000108830830 H 0.000275462613 0.000146058482 -0.000041005916 H -0.001505713379 -0.000032547502 -0.000893198509 C 0.000097167428 -0.000439078586 0.001099121607 O -0.000594105778 0.000186246383 0.000615692811 H 0.000071847674 0.000115913929 -0.000196527654 H 0.000144336332 0.000026927723 0.000069568174 *** Time spent in gradient calculation: 1.34 sec *** * Info * Energy : -268.1136917263 a.u. * Info * Gradient : 1.267430e-03 a.u. (RMS) * Info * 3.135913e-03 a.u. (Max) * Info * Time : 3.26 sec Optimization Step 16 ====================== * 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 C -0.769060355338 -0.031645773542 -0.702904639257 C -1.150882723425 0.120594627501 0.625984274142 O -0.531741852380 -0.461698538811 1.592794752108 H -0.324389444726 -0.978792013042 -1.014158558205 H -1.304173386924 0.532381971895 -1.471236230168 H -1.897491332112 0.885597201426 0.907488902181 H 0.541141305957 -0.442853956805 1.296742797791 C 1.131334018955 0.705742801295 -0.326253655137 O 1.589016345648 -0.061503257407 0.573883702446 H 1.431933039527 0.553504962205 -1.380415291545 H 0.877575597374 1.762498683026 -0.092928483493 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000078891442 0.000261477840 0.000054328290 C -0.000326411898 -0.000504577873 0.000029428593 O -0.000426852502 -0.000360482153 -0.000124354715 H 0.000325938424 0.000115776129 0.000048382061 H -0.000139959594 -0.000149843224 -0.000072658121 H 0.000452429326 0.000504435917 0.000025340153 H -0.000148570317 0.000285140904 0.000543643221 C 0.000142759929 -0.000241982307 -0.000205399560 O 0.000562382386 -0.000054045065 -0.000434583384 H -0.000049363892 0.000094489585 0.000125700662 H -0.000299145943 0.000034424282 0.000051588611 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1137051192 a.u. * Info * Gradient : 4.809906e-04 a.u. (RMS) * Info * 7.127815e-04 a.u. (Max) * Info * Time : 3.22 sec Optimization Step 17 ====================== * 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 C -0.771107495642 -0.031332700889 -0.703960899524 C -1.151566881514 0.119745642235 0.625400039104 O -0.530662271978 -0.462842242787 1.590988920631 H -0.327272058885 -0.978473917205 -1.016322790992 H -1.306194269026 0.533923786165 -1.471278414637 H -1.900856976825 0.881313472947 0.908667030859 H 0.541052593122 -0.444991444672 1.292634192478 C 1.132781654419 0.707925844334 -0.326764999378 O 1.586365027132 -0.057305840449 0.576901345098 H 1.433097713220 0.550415427901 -1.380458090347 H 0.881024327510 1.765755230375 -0.097271157817 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000139533972 0.000002671100 -0.000040872152 C -0.000238984327 -0.000233662360 -0.000116062643 O 0.000277103048 -0.000178636317 -0.000045285308 H 0.000145063319 0.000049954592 0.000057617831 H -0.000060118738 -0.000115371767 -0.000030878417 H 0.000327900338 0.000330598191 0.000030540743 H -0.000141107657 0.000032226654 0.000195594928 C 0.000345339251 0.000142479578 -0.000093183248 O -0.000301660057 -0.000050651218 0.000033688663 H -0.000063855730 0.000049437638 -0.000015097472 H -0.000136384624 -0.000045697882 0.000065681842 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1137170847 a.u. * Info * Gradient : 2.785454e-04 a.u. (RMS) * Info * 4.666332e-04 a.u. (Max) * Info * Time : 3.01 sec Optimization Step 18 ====================== * 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 C -0.772697843479 -0.027493944045 -0.702237038470 C -1.154873758023 0.120982730145 0.626561193087 O -0.532481097878 -0.459333110944 1.593057822015 H -0.329566556182 -0.974380092842 -1.016362780830 H -1.307710000146 0.538974799234 -1.468685713175 H -1.911500183581 0.874858286536 0.910242365070 H 0.536322605626 -0.443784223232 1.294382284223 C 1.135892208710 0.705608549406 -0.327215465565 O 1.590493576141 -0.057491057682 0.576868424548 H 1.435718444086 0.545400297355 -1.380860004451 H 0.886778223616 1.764855253147 -0.100681290685 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000023295902 0.000247731722 -0.000018459762 C -0.000095461221 -0.000250078254 0.000146384247 O -0.000550855595 -0.000055581641 0.000024555910 H 0.000034165801 -0.000010649995 0.000015973722 H -0.000022996371 -0.000059848976 -0.000002180546 H 0.000112536909 0.000113554331 -0.000003366950 H 0.000184184067 0.000247418344 -0.000211219479 C -0.000604964324 -0.000348974851 0.000183255806 O 0.000753151479 0.000034656137 -0.000127240269 H 0.000152766077 0.000034108804 0.000051850470 H 0.000028271592 0.000030807891 -0.000018770208 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1137242485 a.u. * Info * Gradient : 4.009886e-04 a.u. (RMS) * Info * 7.646099e-04 a.u. (Max) * Info * Time : 3.12 sec Optimization Step 19 ====================== * 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 C -0.769290192689 -0.029231438734 -0.701946976588 C -1.154823347786 0.119651925329 0.626294388755 O -0.532186117257 -0.456741076064 1.594600117844 H -0.326157874751 -0.976484111297 -1.014782279247 H -1.304996061073 0.535515218648 -1.469287691963 H -1.916732032245 0.869086743771 0.907617482850 H 0.537019845237 -0.442010594388 1.296567173106 C 1.134996990254 0.706795017063 -0.327867211933 O 1.586635621254 -0.054442592267 0.579831230250 H 1.435497520486 0.542763812634 -1.380672868126 H 0.888052652859 1.767254007826 -0.104717595794 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000035938850 -0.000099626141 0.000041751293 C 0.000002396484 0.000010735199 -0.000127381639 O 0.000300684450 0.000035723840 -0.000031041827 H -0.000047259287 -0.000007869437 -0.000001171248 H 0.000016472512 0.000032063117 0.000003188538 H -0.000026596829 -0.000018215550 0.000007104627 H -0.000122105629 -0.000055591376 0.000151828325 C 0.000085946481 0.000090328371 0.000026420709 O -0.000251258447 -0.000012641642 -0.000046873996 H -0.000047985545 -0.000001443152 -0.000003451077 H 0.000067497066 0.000009584829 0.000020934493 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1137262575 a.u. * Info * Gradient : 1.528043e-04 a.u. (RMS) * Info * 3.043861e-04 a.u. (Max) * Info * Time : 3.19 sec Optimization Step 20 ====================== * 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 C -0.779494534636 -0.053635761092 -0.761120451651 C -1.193584596496 0.147629908419 0.550780651296 O -0.575810209378 -0.361113373284 1.560277112090 H -0.303538090657 -1.001187625137 -1.019827285102 H -1.316777186308 0.457178969404 -1.564095055661 H -1.991785680143 0.876426875745 0.779865550504 H 0.495321858020 -0.335686616509 1.280629575648 C 1.123440086677 0.728575483654 -0.389791089264 O 1.564815946143 0.036707812608 0.574890318158 H 1.455325983446 0.504308563399 -1.422459575537 H 0.837476082458 1.791937415790 -0.242680770004 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000081292479 0.001325575793 -0.000585009913 C 0.000778359161 0.000266284177 0.000828289818 O -0.001306446978 -0.000007029993 0.000575239072 H 0.000075275695 0.000078474284 0.000026145465 H -0.000189364250 -0.000154595053 0.000066053982 H -0.000410267619 -0.000491924885 -0.000158639846 H 0.000926156636 0.000477824901 -0.001423449761 C -0.000751857326 -0.000972493019 0.000064493976 O 0.001134310135 -0.000276202890 0.001032011897 H 0.000481927143 0.000000447624 -0.000121364543 H -0.000644700185 -0.000246273861 -0.000269770544 *** Time spent in gradient calculation: 1.34 sec *** * Info * Energy : -268.1136763927 a.u. * Info * Gradient : 1.122910e-03 a.u. (RMS) * Info * 1.764169e-03 a.u. (Max) * Info * Time : 3.37 sec Optimization Step 21 ====================== * 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 C -0.779494527451 -0.053635741218 -0.761120405790 C -1.193584566013 0.147629886297 0.550780711510 O -0.575810173904 -0.361113450829 1.560277140542 H -0.303538108777 -1.001187606126 -1.019827283026 H -1.316777178737 0.457179033202 -1.564094982266 H -1.991785621472 0.876426871650 0.779865652471 H 0.495321892173 -0.335686701926 1.280629589475 C 1.123440096398 0.728575466146 -0.389791040113 O 1.564815965327 0.036707740073 0.574890324832 H 1.455325968633 0.504308592156 -1.422459543867 H 0.837476120678 1.791937398108 -0.242680661242 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000081296386 0.001325573347 -0.000585015853 C 0.000778359256 0.000266286496 0.000828292441 O -0.001306449738 -0.000007031676 0.000575238132 H 0.000075274930 0.000078475680 0.000026143100 H -0.000189365170 -0.000154592826 0.000066056074 H -0.000410262958 -0.000491927492 -0.000158636930 H 0.000926156901 0.000477825497 -0.001423448619 C -0.000751856984 -0.000972488391 0.000064499120 O 0.001134308886 -0.000276201422 0.001032011325 H 0.000481927248 0.000000450316 -0.000121372713 H -0.000644696049 -0.000246282458 -0.000269766470 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1136763944 a.u. * Info * Gradient : 1.122910e-03 a.u. (RMS) * Info * 1.764168e-03 a.u. (Max) * Info * Time : 1.62 sec Optimization Step 22 ====================== * 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 C -0.779122685292 -0.053778866791 -0.761193328230 C -1.193303313651 0.147489698376 0.550749691760 O -0.575746704561 -0.361147893745 1.560379026887 H -0.303419420374 -1.001430746527 -1.019935760510 H -1.316418509700 0.457145447627 -1.564134589687 H -1.991463827191 0.876397148751 0.779736421958 H 0.495648582357 -0.335794956420 1.281123575498 C 1.122987283432 0.728669434027 -0.389892856467 O 1.564379000102 0.036734603582 0.574808775459 H 1.455124222294 0.504466135508 -1.422469340514 H 0.837479650393 1.792122008868 -0.242710927782 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000098544590 0.001277592385 -0.000592310717 C 0.000807821465 0.000260224101 0.000778442846 O -0.001253898863 0.000002841377 0.000577698427 H 0.000067039024 0.000087548846 0.000028132707 H -0.000192867917 -0.000137702228 0.000050296967 H -0.000414374849 -0.000487143198 -0.000147210366 H 0.000903421254 0.000433142545 -0.001311055524 C -0.000710971572 -0.000920750732 0.000052845946 O 0.001049064852 -0.000252622412 0.000970532238 H 0.000477400443 -0.000002618213 -0.000109204668 H -0.000621900919 -0.000260385514 -0.000264080862 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1136784715 a.u. * Info * Gradient : 1.073504e-03 a.u. (RMS) * Info * 1.650045e-03 a.u. (Max) * Info * Time : 2.76 sec Optimization Step 23 ====================== * 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 C -0.778545238863 -0.053945063071 -0.761239263675 C -1.192946692710 0.147292965698 0.550743537064 O -0.575653761229 -0.361228985013 1.560497769846 H -0.303217123216 -1.001755187845 -1.020012052364 H -1.315807328206 0.457141940642 -1.564158011735 H -1.991044252672 0.876357882093 0.779597963196 H 0.496103883641 -0.335902059531 1.281669100870 C 1.122461756887 0.728828724839 -0.390020479776 O 1.563729765987 0.036723323991 0.574732930815 H 1.454802873955 0.504625379414 -1.422492510644 H 0.837406862711 1.792360286942 -0.242744077401 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000107480424 0.001207913051 -0.000590477675 C 0.000834404849 0.000250000692 0.000723259410 O -0.001167945784 0.000018242541 0.000567603810 H 0.000055728740 0.000098331092 0.000030460203 H -0.000194752746 -0.000113633833 0.000031487804 H -0.000417760265 -0.000479883665 -0.000132383547 H 0.000860755351 0.000377853807 -0.001169240458 C -0.000604910554 -0.000823355233 0.000028192888 O 0.000908854249 -0.000241081314 0.000899828995 H 0.000456356669 -0.000014442414 -0.000097763255 H -0.000610976127 -0.000279774389 -0.000256731981 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1136808995 a.u. * Info * Gradient : 1.000015e-03 a.u. (RMS) * Info * 1.500265e-03 a.u. (Max) * Info * Time : 2.84 sec Optimization Step 24 ====================== * 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 C -0.777716486264 -0.054250600428 -0.761252258490 C -1.192518334244 0.147016607753 0.550731960643 O -0.575544532264 -0.361395419253 1.560590987241 H -0.302905966366 -1.002295678500 -1.020013432912 H -1.314850675936 0.457060659506 -1.564188538130 H -1.990498130859 0.876326902950 0.779410733645 H 0.496685434344 -0.336094959499 1.282284832336 C 1.121581953398 0.729040121249 -0.390199993113 O 1.562867858051 0.036763217793 0.574587368763 H 1.454358411596 0.504927016864 -1.422498533022 H 0.837412128758 1.792752623732 -0.242765770188 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000129199968 0.001087379195 -0.000558758021 C 0.000853044822 0.000250512293 0.000635572018 O -0.001038950255 0.000036006954 0.000534855312 H 0.000044936998 0.000113784730 0.000030553403 H -0.000195872875 -0.000079367041 0.000011137927 H -0.000421823573 -0.000468199206 -0.000111295877 H 0.000781916359 0.000301542418 -0.000980223157 C -0.000493596848 -0.000711557813 0.000017420855 O 0.000743747688 -0.000200372618 0.000773045346 H 0.000441100007 -0.000026480841 -0.000073522978 H -0.000572932006 -0.000303038224 -0.000244340577 *** Time spent in gradient calculation: 1.33 sec *** * Info * Energy : -268.1136841294 a.u. * Info * Gradient : 8.958227e-04 a.u. (RMS) * Info * 1.289635e-03 a.u. (Max) * Info * Time : 2.72 sec Optimization Step 25 ====================== * 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 C -0.776492412846 -0.054727191667 -0.761159326751 C -1.192054584371 0.146673256424 0.550739162060 O -0.575418814192 -0.361709011960 1.560583966654 H -0.302400061761 -1.003138559952 -1.019785308280 H -1.313291320452 0.456874297755 -1.564219644483 H -1.989825499601 0.876355038430 0.779193254841 H 0.497412816017 -0.336352688772 1.282778599589 C 1.120348472782 0.729356592179 -0.390429927261 O 1.561705660110 0.036799766222 0.574380315086 H 1.453666562464 0.505386842837 -1.422515083487 H 0.837447023207 1.793341443588 -0.242735561950 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000148658104 0.000889414774 -0.000472449855 C 0.000835550601 0.000276542547 0.000525820465 O -0.000835987825 0.000054567329 0.000448405206 H 0.000036828164 0.000131990473 0.000025912052 H -0.000191825057 -0.000032599455 -0.000004206509 H -0.000424085786 -0.000451528947 -0.000082950481 H 0.000639709871 0.000207283731 -0.000749473288 C -0.000326296773 -0.000551138139 0.000011880374 O 0.000532654384 -0.000152902278 0.000601058061 H 0.000416336225 -0.000045841966 -0.000042876181 H -0.000521792874 -0.000325562855 -0.000226363138 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1136882951 a.u. * Info * Gradient : 7.469784e-04 a.u. (RMS) * Info * 1.025235e-03 a.u. (Max) * Info * Time : 2.80 sec Optimization Step 26 ====================== * 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 C -0.774832952394 -0.055550585786 -0.760948014620 C -1.191623761497 0.146218056024 0.550714417761 O -0.575339760737 -0.362239716994 1.560420829623 H -0.301662120257 -1.004495761126 -1.019222970385 H -1.310957574295 0.456395833252 -1.564313807381 H -1.989000101121 0.876494455136 0.778868157909 H 0.498185991467 -0.336734812347 1.283030517986 C 1.118554091694 0.729796803510 -0.390684817356 O 1.560342984373 0.036895729438 0.574052315342 H 1.452613455305 0.506185647093 -1.422531186283 H 0.837692296433 1.794265657189 -0.242535064472 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000180283558 0.000591534916 -0.000319012663 C 0.000757261375 0.000342589630 0.000376222186 O -0.000563480830 0.000064312785 0.000313405422 H 0.000034370662 0.000148099069 0.000011898037 H -0.000176038281 0.000024621023 -0.000005304533 H -0.000419034815 -0.000428718239 -0.000045531170 H 0.000415947832 0.000098672832 -0.000489663406 C -0.000166596327 -0.000366792881 0.000026551738 O 0.000336319824 -0.000080377257 0.000367233521 H 0.000396748724 -0.000065602597 -0.000001964404 H -0.000422771005 -0.000328133894 -0.000198698719 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1136941364 a.u. * Info * Gradient : 5.624868e-04 a.u. (RMS) * Info * 9.123352e-04 a.u. (Max) * Info * Time : 2.98 sec Optimization Step 27 ====================== * 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 C -0.772762041964 -0.057051312674 -0.760714173863 C -1.191294694787 0.145556194017 0.550476644861 O -0.575422839390 -0.363013086799 1.560069474422 H -0.300654071941 -1.006736389805 -1.018237523799 H -1.307681628819 0.455214605831 -1.564710713969 H -1.987844202031 0.876919451789 0.778153491399 H 0.498792308575 -0.337255754895 1.283000931996 C 1.116501382696 0.730603280443 -0.390822858448 O 1.558901459705 0.036956421653 0.573543948245 H 1.450683584703 0.507568739635 -1.422680518773 H 0.838227504844 1.795728679379 -0.241763130713 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000161432586 0.000206940031 -0.000120760107 C 0.000575972332 0.000427348904 0.000217623318 O -0.000277500250 0.000064351886 0.000153161495 H 0.000018012918 0.000138581195 -0.000015417099 H -0.000132089769 0.000086306814 0.000016467689 H -0.000392009672 -0.000397782191 0.000002206690 H 0.000165203690 -0.000001849501 -0.000243475675 C 0.000010643718 -0.000111911437 0.000014324440 O 0.000149231062 -0.000048054905 0.000144578911 H 0.000342831094 -0.000090378651 0.000025184406 H -0.000286507526 -0.000273373514 -0.000158403865 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1137027597 a.u. * Info * Gradient : 3.765628e-04 a.u. (RMS) * Info * 7.494872e-04 a.u. (Max) * Info * Time : 2.92 sec Optimization Step 28 ====================== * 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 C -0.771225812507 -0.059750117487 -0.761110443513 C -1.191080724513 0.144707093075 0.549334805936 O -0.575858046614 -0.363664307184 1.559486247337 H -0.299497432537 -1.010086533771 -1.017148015440 H -1.304536991123 0.452263323543 -1.566282553332 H -1.985762353609 0.878356073176 0.776057328685 H 0.498555796767 -0.338008054548 1.283142279160 C 1.115126385764 0.731960237878 -0.390383416897 O 1.558304648029 0.036848095498 0.572635251040 H 1.447134491524 0.510047189394 -1.423115614124 H 0.839108001195 1.797638575029 -0.239361470974 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000003836309 -0.000048300474 -0.000006106494 C 0.000331212508 0.000395693371 0.000136546322 O -0.000248915002 0.000065593024 0.000078162437 H -0.000047356900 0.000067439625 -0.000043781514 H -0.000060076891 0.000111979079 0.000042400615 H -0.000323949625 -0.000341886157 0.000034500433 H 0.000161683575 -0.000030828873 -0.000139194774 C 0.000033478574 0.000083101767 -0.000046163719 O 0.000048217092 -0.000075970392 0.000055417370 H 0.000216297582 -0.000093467896 0.000026307748 H -0.000102265529 -0.000133080188 -0.000102636255 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1137129279 a.u. * Info * Gradient : 2.649283e-04 a.u. (RMS) * Info * 5.337789e-04 a.u. (Max) * Info * Time : 2.99 sec Optimization Step 29 ====================== * 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 C -0.769849528178 -0.062890843289 -0.762513926881 C -1.189951532702 0.144090098133 0.547257520005 O -0.575844366552 -0.364238816294 1.558331851950 H -0.297872792355 -1.013797188249 -1.016331991230 H -1.301487155494 0.448167594279 -1.569314328190 H -1.980909337379 0.882204656066 0.772390175766 H 0.498461818425 -0.339152881269 1.283163837732 C 1.113087787963 0.732858757301 -0.389438513640 O 1.558275978282 0.036693409154 0.571769951809 H 1.442943473803 0.513598809628 -1.423376527848 H 0.837677351943 1.798537980896 -0.235727452334 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000037050912 0.000009527547 -0.000006787691 C 0.000196420989 0.000211311346 0.000030162739 O -0.000113932704 0.000059553579 0.000079394886 H -0.000060524143 0.000007593035 -0.000030114407 H -0.000009261940 0.000070182932 0.000030525356 H -0.000200070279 -0.000220904070 0.000002237648 H 0.000128423892 -0.000037825479 -0.000078908788 C -0.000095383534 -0.000045905696 0.000002858677 O 0.000010214812 0.000014038547 0.000034248785 H 0.000084316044 -0.000043281774 0.000008426281 H 0.000034460894 -0.000023885092 -0.000036841764 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1137212201 a.u. * Info * Gradient : 1.528200e-04 a.u. (RMS) * Info * 2.980465e-04 a.u. (Max) * Info * Time : 2.89 sec Optimization Step 30 ====================== * 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 C -0.767098335223 -0.070944713653 -0.766515873948 C -1.189359408496 0.141454903153 0.541767768058 O -0.576642144770 -0.363599834421 1.555160204011 H -0.293451910389 -1.022519207453 -1.014984488411 H -1.297183666358 0.436031749021 -1.576886502661 H -1.976501699225 0.885009040282 0.762629102241 H 0.498638796823 -0.336989719000 1.281683186429 C 1.109328046962 0.733757781355 -0.390744411995 O 1.557045340431 0.038437685362 0.570197633261 H 1.440843625338 0.517760093348 -1.424743727913 H 0.828938702532 1.798030121570 -0.235764281011 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000055840272 -0.000002006467 0.000046877789 C -0.000029145164 -0.000017931621 0.000003504202 O 0.000180543591 0.000057713855 -0.000053710380 H -0.000051044180 -0.000018518318 -0.000009455539 H 0.000013113001 0.000026160684 0.000006462667 H -0.000014919039 -0.000023037743 0.000003496211 H -0.000129340163 -0.000028785017 0.000037269154 C 0.000079766192 0.000019536081 0.000008709093 O -0.000064195475 -0.000014658783 0.000005336659 H -0.000000262096 0.000008970665 -0.000005848678 H -0.000029211650 -0.000006757276 -0.000007377187 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1137250179 a.u. * Info * Gradient : 8.592559e-05 a.u. (RMS) * Info * 1.970068e-04 a.u. (Max) * Info * Time : 2.99 sec Optimization Step 31 ====================== * 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 C -0.765961363358 -0.079192634134 -0.769923464234 C -1.191229186096 0.139099390649 0.536371429797 O -0.579846327293 -0.359167766704 1.553988856639 H -0.287987546704 -1.030201283989 -1.012132255245 H -1.295837927543 0.421681354521 -1.584195428954 H -1.980212413011 0.882437157045 0.751495944809 H 0.496411443871 -0.330842316932 1.283050234472 C 1.107898770002 0.732540122126 -0.393286346516 O 1.555564583241 0.042927930209 0.571794953104 H 1.442106816963 0.512286798392 -1.425482554112 H 0.825491938142 1.797097447497 -0.243886964142 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000040049122 0.000037837672 -0.000049823243 C 0.000014595468 -0.000073931614 -0.000040569585 O 0.000021645928 0.000022024771 0.000045322823 H 0.000006890203 0.000010246277 0.000005120797 H -0.000011342300 -0.000005250806 0.000000472029 H 0.000002614295 0.000011282486 0.000017726491 H -0.000043473043 0.000009409163 0.000015303440 C -0.000119063029 -0.000045854277 0.000028475302 O 0.000102673946 0.000002148417 -0.000005475517 H 0.000017391869 0.000005665189 0.000016811931 H 0.000059322948 0.000027778099 0.000001924480 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1137251822 a.u. * Info * Gradient : 6.837360e-05 a.u. (RMS) * Info * 1.307267e-04 a.u. (Max) * Info * Time : 3.11 sec * Info * Geometry optimization completed. Final Geometry (Angstroms) ============================ Atom Coordinate X Coordinate Y Coordinate Z C -0.765961363358 -0.079192634134 -0.769923464234 C -1.191229186096 0.139099390649 0.536371429797 O -0.579846327293 -0.359167766704 1.553988856639 H -0.287987546704 -1.030201283989 -1.012132255245 H -1.295837927543 0.421681354521 -1.584195428954 H -1.980212413011 0.882437157045 0.751495944809 H 0.496411443871 -0.330842316932 1.283050234472 C 1.107898770002 0.732540122126 -0.393286346516 O 1.555564583241 0.042927930209 0.571794953104 H 1.442106816963 0.512286798392 -1.425482554112 H 0.825491938142 1.797097447497 -0.243886964142 Summary of Geometry Optimization ================================== Opt.Step Energy (a.u.) Energy Change (a.u.) Displacement (RMS, Max) ------------------------------------------------------------------------------------- 0 -268.089933690070 0.000000000000 0.000e+00 0.000e+00 1 -268.091188845378 -0.001255155308 1.006e-02 1.475e-02 2 -268.092858819063 -0.001669973685 1.422e-02 1.903e-02 3 -268.095088517677 -0.002229698614 2.013e-02 2.948e-02 4 -268.098353420716 -0.003264903039 2.866e-02 4.732e-02 5 -268.102957668094 -0.004604247378 3.284e-02 6.100e-02 6 -268.106711249305 -0.003753581211 2.848e-02 4.747e-02 7 -268.108613269859 -0.001902020555 3.140e-02 4.846e-02 8 -268.110347974623 -0.001734704763 2.974e-02 5.252e-02 9 -268.111520276535 -0.001172301912 2.965e-02 4.794e-02 10 -268.112190205555 -0.000669929020 2.877e-02 5.210e-02 11 -268.112882501698 -0.000692296143 3.014e-02 5.542e-02 12 -268.113295764482 -0.000413262784 2.771e-02 5.252e-02 13 -268.113572109406 -0.000276344924 3.042e-02 5.457e-02 14 -268.113643237970 -0.000071128564 3.220e-02 5.530e-02 15 -268.113691726286 -0.000048488316 1.574e-02 3.065e-02 16 -268.113705119230 -0.000013392944 7.778e-03 1.444e-02 17 -268.113717084655 -0.000011965425 3.813e-03 6.576e-03 18 -268.113724248464 -0.000007163809 5.754e-03 1.369e-02 19 -268.113726257507 -0.000002009043 2.834e-03 5.191e-03 20 -268.113676392702 0.000049864806 1.613e-02 2.839e-02 21 -268.113676394443 -0.000000001741 1.204e-08 2.242e-08 22 -268.113678471455 -0.000002077012 3.501e-04 5.515e-04 23 -268.113680899490 -0.000002428034 4.700e-04 7.848e-04 24 -268.113684129375 -0.000003229885 6.647e-04 1.050e-03 25 -268.113688295107 -0.000004165732 9.376e-04 1.431e-03 26 -268.113694136426 -0.000005841319 1.324e-03 1.992e-03 27 -268.113702759737 -0.000008623311 1.884e-03 2.763e-03 28 -268.113712927907 -0.000010168170 2.687e-03 4.825e-03 29 -268.113721220104 -0.000008292197 3.782e-03 7.615e-03 30 -268.113725017925 -0.000003797821 5.086e-03 1.083e-02 31 -268.113725182161 -0.000000164236 7.600e-04 1.413e-03 Statistical Deviation between Optimized Geometry and Initial Geometry ========================================= Internal Coord. RMS deviation Max. deviation ----------------------------------------------------------- Bonds 0.024 Angstrom 0.068 Angstrom Angles 2.344 degree 4.850 degree Dihedrals 22.812 degree 38.972 degree *** Time spent in Optimization Driver: 160.46 sec * Info * Optimization results written to file: Sn2-ts.h5 !========================================================================================================================! ! VeloxChem execution completed at Mon Jun 15 11:08:50 2026. ! !========================================================================================================================! ! Total execution time is 162.68 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. ! !========================================================================================================================!