!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Jun 17 10:44:33 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file Sn2-irc.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 * irc: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C -0.772206248395 -0.016434096868 -0.700635679983 C -1.157624142179 0.116691700218 0.629930069612 O -0.534771749693 -0.472057533376 1.590777149894 H -0.334883197498 -0.962653156131 -1.024922593811 H -1.308352079024 0.557531631886 -1.461079703193 H -1.919349306829 0.862668481717 0.921400518030 H 0.534705086383 -0.454816980252 1.291420902615 C 1.139768858836 0.703530479892 -0.326058007507 O 1.587155883988 -0.062426334892 0.580297008673 H 1.440795850994 0.540107465558 -1.379038105661 H 0.900306757095 1.765287583053 -0.100647468887 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: 179.7998224185 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 149985 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: -266.382545835220 a.u. Time: 0.13 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 -268.084161214968 0.0000000000 0.52431941 0.03561853 0.00000000 2 -268.089571364355 -0.0054101494 0.47554485 0.02904964 0.28535141 3 -268.111956600745 -0.0223852364 0.13452780 0.00642413 0.15243592 4 -268.113618898355 -0.0016622976 0.02831350 0.00126854 0.05027564 5 -268.113713573593 -0.0000946752 0.00843196 0.00033388 0.01311684 6 -268.113721646193 -0.0000080726 0.00236716 0.00012706 0.00317880 7 -268.113722027273 -0.0000003811 0.00131776 0.00006113 0.00095401 8 -268.113722224698 -0.0000001974 0.00012802 0.00000628 0.00042189 9 -268.113722226449 -0.0000000018 0.00004365 0.00000208 0.00005863 10 -268.113722226640 -0.0000000002 0.00002214 0.00000104 0.00002132 11 -268.113722226709 -0.0000000001 0.00000328 0.00000019 0.00000881 12 -268.113722226710 -0.0000000000 0.00000045 0.00000002 0.00000158 * Info * Checkpoint written to file: Sn2-irc_scf.h5 * Info * SCF results written to file: Sn2-irc.h5 *** SCF converged in 12 iterations. Time: 2.01 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -268.1137222267 a.u. Electronic Energy : -447.9018479669 a.u. Nuclear Repulsion Energy : 179.7998224185 a.u. D4 Dispersion Correction : -0.0116966783 a.u. ------------------------------------ Gradient Norm : 0.0000004500 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: -0.41043 a.u. ( 1 C 1p-1: -0.32) ( 2 C 1p+1: -0.23) ( 3 O 1p-1: -0.15) ( 3 O 1p0 : 0.20) ( 4 H 1s : 0.28) ( 5 H 1s : -0.26) ( 6 H 1s : 0.18) Molecular Orbital No. 17: -------------------------- Occupation: 2.000 Energy: -0.36242 a.u. ( 3 O 1p+1: 0.22) ( 3 O 1p-1: 0.30) ( 3 O 2p-1: 0.21) ( 8 C 1p+1: 0.24) ( 9 O 1p+1: 0.33) ( 9 O 1p-1: 0.17) ( 9 O 2p+1: 0.23) Molecular Orbital No. 18: -------------------------- Occupation: 2.000 Energy: -0.33741 a.u. ( 1 C 3s : 0.19) ( 1 C 1p0 : 0.19) ( 2 C 1p+1: 0.15) ( 3 O 1p+1: -0.22) ( 3 O 1p0 : 0.39) ( 3 O 2p0 : 0.28) ( 6 H 1s : -0.17) ( 7 H 1s : -0.17) ( 8 C 1p+1: -0.16) Molecular Orbital No. 19: -------------------------- Occupation: 2.000 Energy: -0.26812 a.u. ( 9 O 1p+1: -0.26) ( 9 O 1p-1: 0.28) ( 9 O 1p0 : 0.33) ( 9 O 2p+1: -0.19) ( 9 O 2p-1: 0.22) ( 9 O 2p0 : 0.24) ( 10 H 1s : 0.23) ( 10 H 2s : 0.19) ( 11 H 1s : -0.18) ( 11 H 2s : -0.17) Molecular Orbital No. 20: -------------------------- Occupation: 2.000 Energy: -0.24854 a.u. ( 1 C 1p+1: -0.30) ( 1 C 1p-1: -0.16) ( 1 C 2p+1: -0.25) ( 3 O 1p-1: 0.27) ( 3 O 2p-1: 0.21) ( 9 O 1p+1: -0.18) ( 9 O 1p-1: -0.29) ( 9 O 1p0 : -0.20) ( 9 O 2p-1: -0.22) ( 9 O 2p0 : -0.15) ( 11 H 1s : 0.17) Molecular Orbital No. 21: -------------------------- Occupation: 0.000 Energy: -0.05627 a.u. ( 1 C 3s : 0.16) ( 2 C 1p+1: -0.31) ( 2 C 1p-1: -0.32) ( 2 C 2p+1: -0.38) ( 2 C 2p-1: -0.29) ( 3 O 1p+1: 0.20) ( 3 O 1p-1: 0.20) ( 3 O 2p+1: 0.18) ( 3 O 2p-1: 0.21) ( 4 H 2s : -0.27) ( 8 C 3s : 0.47) ( 8 C 1p+1: -0.32) ( 8 C 2p+1: -0.34) ( 9 O 1p+1: 0.24) ( 9 O 2p+1: 0.24) ( 10 H 2s : -0.21) ( 11 H 2s : -0.20) Molecular Orbital No. 22: -------------------------- Occupation: 0.000 Energy: 0.03366 a.u. ( 1 C 2s : 0.15) ( 1 C 3s : 1.03) ( 1 C 1p+1: 0.35) ( 1 C 1p-1: 0.21) ( 1 C 2p+1: 0.63) ( 1 C 2p-1: 0.28) ( 1 C 2p0 : 0.15) ( 2 C 3s : -0.26) ( 2 C 1p+1: -0.16) ( 2 C 1p-1: -0.18) ( 2 C 2p+1: -0.37) ( 2 C 2p-1: -0.20) ( 2 C 2p0 : 0.18) ( 4 H 2s : -0.35) ( 5 H 2s : -0.21) ( 7 H 2s : 0.23) ( 8 C 3s : -0.45) ( 8 C 1p+1: 0.39) ( 8 C 2p+1: 0.59) ( 8 C 2p-1: 0.20) ( 9 O 2p+1: -0.18) Molecular Orbital No. 23: -------------------------- Occupation: 0.000 Energy: 0.06200 a.u. ( 1 C 3s : -1.23) ( 1 C 2p+1: 0.24) ( 1 C 2p0 : 0.29) ( 2 C 3s : -0.30) ( 2 C 1p-1: -0.19) ( 2 C 2p+1: 0.18) ( 2 C 2p-1: -0.39) ( 2 C 2p0 : -0.19) ( 4 H 2s : 0.46) ( 5 H 2s : 1.09) ( 6 H 2s : 0.81) ( 8 C 2s : -0.18) ( 8 C 3s : -1.34) ( 8 C 2p-1: -0.29) ( 8 C 2p0 : 0.23) ( 10 H 2s : 0.91) ( 11 H 2s : 0.97) Molecular Orbital No. 24: -------------------------- Occupation: 0.000 Energy: 0.07839 a.u. ( 1 C 3s : -0.64) ( 1 C 1p-1: 0.15) ( 1 C 2p-1: 0.38) ( 1 C 2p0 : -0.28) ( 2 C 2s : 0.17) ( 2 C 3s : 1.36) ( 2 C 1p+1: -0.20) ( 2 C 2p+1: -0.47) ( 2 C 2p-1: 0.34) ( 4 H 2s : 0.84) ( 5 H 2s : -0.43) ( 6 H 2s : -1.51) ( 8 C 3s : -0.83) ( 8 C 2p0 : 0.38) ( 10 H 2s : 0.93) ( 11 H 2s : 0.31) Molecular Orbital No. 25: -------------------------- Occupation: 0.000 Energy: 0.10850 a.u. ( 1 C 3s : 1.81) ( 1 C 1p0 : -0.15) ( 1 C 2p-1: -0.15) ( 1 C 2p0 : -0.48) ( 2 C 3s : -0.23) ( 2 C 2p+1: 0.19) ( 4 H 2s : -1.22) ( 5 H 2s : -1.26) ( 6 H 2s : 0.33) ( 7 H 2s : -0.17) ( 8 C 3s : -1.37) ( 8 C 1p-1: -0.20) ( 8 C 2p-1: -0.52) ( 10 H 2s : 0.49) ( 11 H 2s : 1.40) Ground State Dipole Moment ---------------------------- X : -0.610534 a.u. -1.551822 Debye Y : 0.570650 a.u. 1.450449 Debye Z : -0.834258 a.u. -2.120473 Debye Total : 1.180839 a.u. 3.001393 Debye Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : No Max. Number of Steps : 300 Transition State : No IRC : Yes 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 4.35 sec. * Info * CPHF/CPKS right-hand side computed in 5.07 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): 4.83e-01 and 9.72e-02 * Info * 60 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 4.22e-02 and 1.08e-02 * Info * 90 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.11e-03 and 8.52e-04 * Info * 114 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 1.80e-04 and 5.74e-05 * Info * 139 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 8.94e-05 and 4.11e-06 * Info * Checkpoint written to file: Sn2-irc_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 5 iterations. Time: 30.53 sec * Info * First order derivative contributions to the Hessian computed in 0.00 sec. * Info * Second order derivative contributions to the Hessian computed in 28.95 sec. *** Time spent in Hessian calculation: 59.48 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 -0.772206248395 -0.016434096868 -0.700635679983 C -1.157624142179 0.116691700218 0.629930069612 O -0.534771749693 -0.472057533376 1.590777149894 H -0.334883197498 -0.962653156131 -1.024922593811 H -1.308352079024 0.557531631886 -1.461079703193 H -1.919349306829 0.862668481717 0.921400518030 H 0.534705086383 -0.454816980252 1.291420902615 C 1.139768858836 0.703530479892 -0.326058007507 O 1.587155883988 -0.062426334892 0.580297008673 H 1.440795850994 0.540107465558 -1.379038105661 H 0.900306757095 1.765287583053 -0.100647468887 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000090872301 0.000067238339 -0.000178753994 C -0.000324193091 -0.000072816837 0.000062019743 O -0.000073186134 -0.000133429642 0.000353572357 H -0.000066355329 -0.000046310749 -0.000055904101 H -0.000106121825 0.000010312925 -0.000101409444 H -0.000115958793 0.000020485839 0.000084699384 H -0.000014942162 -0.000004247001 0.000057392547 C 0.000004716286 0.000081966088 -0.000222530136 O 0.000361824299 -0.000049770510 0.000111923156 H 0.000119100237 0.000014749306 -0.000064270965 H 0.000138548769 0.000091524424 -0.000005316151 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1137222267 a.u. * Info * Gradient : 2.357522e-04 a.u. (RMS) * Info * 3.849326e-04 a.u. (Max) * Info * Time : 1.68 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 -0.761333874396 -0.012803039816 -0.701637809703 C -1.155838308010 0.114312473968 0.636511528595 O -0.535305362195 -0.471602374127 1.586960613612 H -0.354940162166 -0.972473953502 -1.027821859231 H -1.307838066707 0.556087971188 -1.459438942053 H -1.918776889225 0.866201206449 0.918175050152 H 0.603867071005 -0.410440949497 1.258439648464 C 1.127879892948 0.702565881237 -0.331402415868 O 1.583225944416 -0.065847361279 0.585618706208 H 1.459201351507 0.544548954380 -1.372987939284 H 0.903137378949 1.764947350156 -0.101154246767 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.007927880234 -0.002659438404 0.001209296923 C -0.002210127084 0.001211052144 -0.005744880019 O 0.003232355598 -0.001917032163 0.003412257814 H 0.000011408469 0.000516686085 -0.000231342137 H -0.000704756396 -0.000440915157 -0.000198902962 H 0.000231387465 0.000089154436 -0.000068441873 H -0.006797812355 -0.001043545209 0.002576888692 C 0.010839907172 0.000444957984 0.004581018278 O 0.004285308632 0.003924193698 -0.005775985571 H -0.001000546364 -0.000073823893 0.000055507327 H 0.000053620218 -0.000065155535 0.000232431435 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1145599652 a.u. * Info * Gradient : 6.018518e-03 a.u. (RMS) * Info * 1.177656e-02 a.u. (Max) * Info * Time : 3.37 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 -0.749516778203 -0.009083335740 -0.703094718658 C -1.152813931628 0.112434134103 0.644860353776 O -0.537684803103 -0.469843293375 1.583196410238 H -0.361492425689 -0.978811623497 -1.026140502574 H -1.298221354003 0.561258629147 -1.458333163490 H -1.921600137699 0.865957384307 0.917803348061 H 0.698938322510 -0.381244996804 1.215450083784 C 1.112588928146 0.701810342788 -0.338228355654 O 1.578735349228 -0.070189766126 0.591807648511 H 1.476102137869 0.547119819787 -1.367964781357 H 0.904615881613 1.765243902682 -0.103961020343 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.020647210801 -0.006216340410 0.002258087488 C -0.003838592619 0.003209647997 -0.013853732850 O 0.014884918404 -0.001992701743 0.004049044640 H 0.001764983691 0.000800223801 -0.000019406139 H -0.000900698893 -0.000389451577 0.000146643460 H 0.000521597676 -0.000003928298 0.000258129344 H -0.014845993688 -0.002738038933 0.003898588091 C 0.024603504059 0.000873828475 0.012560752608 O 0.001454631003 0.007049743546 -0.008274993573 H -0.002461841213 -0.000657901358 -0.001180202428 H -0.000535295260 0.000053512515 0.000216972476 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1186258593 a.u. * Info * Gradient : 1.371628e-02 a.u. (RMS) * Info * 2.763817e-02 a.u. (Max) * Info * Time : 3.43 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 -0.736621213207 -0.005112264116 -0.704489124966 C -1.150341995112 0.110402661084 0.653523076528 O -0.544471158603 -0.468998469479 1.581329807528 H -0.374690188919 -0.985306992053 -1.026484115187 H -1.290919514502 0.563784368316 -1.458571327826 H -1.925172871474 0.866171684931 0.915655709514 H 0.800936709388 -0.357360692228 1.186132993282 C 1.097327731420 0.701283673348 -0.346016493954 O 1.578275692115 -0.073591848193 0.595655599081 H 1.494124818656 0.551801543373 -1.360180294198 H 0.907884151015 1.765072897689 -0.105348390568 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.031048659817 -0.010082384560 0.002587168027 C -0.003769469066 0.003511589153 -0.017917683302 O 0.023892605604 -0.000848484494 0.001732907555 H 0.002490710338 0.001644773765 0.000132665110 H -0.001530748585 -0.000440789770 -0.000220698728 H 0.000852303856 0.000181225167 0.000427737660 H -0.001012005609 0.002591119845 -0.008577269702 C 0.036006733163 0.002560743262 0.016829536361 O -0.021348851705 0.001869225160 0.005544944391 H -0.003902538643 -0.000943318897 -0.000709726604 H -0.000647239084 -0.000050282582 0.000225388313 *** Time spent in gradient calculation: 1.33 sec *** * Info * Energy : -268.1234029158 a.u. * Info * Gradient : 1.949750e-02 a.u. (RMS) * Info * 3.982807e-02 a.u. (Max) * Info * Time : 3.34 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 -0.718085195372 0.000756197451 -0.704659390571 C -1.148220341248 0.108985284278 0.661463327783 O -0.555497558820 -0.469185703804 1.582025762860 H -0.391032365814 -0.992588081361 -1.025796759483 H -1.278760161427 0.567881203603 -1.457035311260 H -1.930218007950 0.863765588716 0.913376786935 H 0.846030022930 -0.363638623671 1.214431942596 C 1.077301967654 0.698707538884 -0.354643983325 O 1.585506267437 -0.074278526340 0.593181668655 H 1.512503079967 0.557466539123 -1.352590015822 H 0.907476924480 1.764549157353 -0.108342868433 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.034318589770 -0.011723893749 -0.000648313960 C 0.000146050582 -0.000290504983 -0.009128097283 O 0.020402586913 0.003142353364 -0.005971707342 H 0.002000269207 0.001499720825 0.000108922228 H -0.001974368736 -0.000580013420 -0.000663497288 H 0.000867606222 0.000496332107 0.000238791772 H -0.001776781238 -0.000576158216 -0.002418116007 C 0.036861112527 0.007879255980 0.012333769776 O -0.019511394714 0.001363367311 0.005293713954 H -0.002886481887 -0.001182931111 0.000394045785 H 0.000157361391 -0.000022655063 0.000496877235 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1280150752 a.u. * Info * Gradient : 1.877105e-02 a.u. (RMS) * Info * 3.966039e-02 a.u. (Max) * Info * Time : 3.35 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 -0.695584594226 0.008035968509 -0.703972926643 C -1.147905421492 0.108550140239 0.668069681968 O -0.566587172796 -0.470298581308 1.584414745808 H -0.407576976400 -0.999508166444 -1.024818086259 H -1.262937802439 0.573386969788 -1.453632015032 H -1.937594224622 0.860161705544 0.910883581241 H 0.872989098400 -0.364112377645 1.237929518949 C 1.054638418178 0.693775180768 -0.363147072034 O 1.594756612568 -0.074646360111 0.589682370684 H 1.525540376322 0.565867976293 -1.348452741817 H 0.901391200057 1.762692741553 -0.112198666213 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.036818138104 -0.012327544206 -0.004280523215 C 0.002438518235 -0.002556307422 -0.002160330011 O 0.017672122559 0.005237272780 -0.010836763473 H 0.001521473247 0.000527962594 -0.000206370448 H -0.002413211626 -0.000929483371 -0.000717656390 H 0.000970604565 0.000847957937 0.000103454756 H -0.007350845615 -0.003694688192 0.005601294976 C 0.035576602895 0.011622507285 0.010186630446 O -0.011286471819 0.001949587539 0.001536792976 H -0.001168345047 -0.001340643634 0.000048070537 H 0.000829537336 0.000677753770 0.000736242144 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1327365698 a.u. * Info * Gradient : 1.847283e-02 a.u. (RMS) * Info * 3.906234e-02 a.u. (Max) * Info * Time : 3.34 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 -0.674547428073 0.014594905914 -0.702938018395 C -1.147750125365 0.108609263903 0.673568016392 O -0.576259837198 -0.471661363638 1.586960080930 H -0.422116928379 -1.004109391153 -1.025239725259 H -1.247922582928 0.578236002338 -1.449719261878 H -1.944239772390 0.856620551905 0.908859764291 H 0.896256036289 -0.359735200574 1.251447081707 C 1.035616902189 0.688602879127 -0.371028312604 O 1.602176079895 -0.075097679525 0.587333411915 H 1.527389652398 0.576732819324 -1.349584136532 H 0.889526820801 1.760548921124 -0.115900064082 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.038457567863 -0.012467415296 -0.007342010475 C 0.003867946437 -0.003890728147 0.002976412678 O 0.015802064009 0.006558682925 -0.014175092773 H 0.001009041588 -0.000396359728 -0.000670473563 H -0.002764638450 -0.001465626994 -0.000580020713 H 0.001171893236 0.001073180548 0.000095351024 H -0.009337074858 -0.004556212541 0.009098207899 C 0.035820381320 0.013116416540 0.008501672000 O -0.007294179257 0.000838628437 0.001864714138 H -0.000583172021 -0.000968298170 -0.000727829068 H 0.000738053116 0.002173913390 0.000967989270 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1368755316 a.u. * Info * Gradient : 1.911392e-02 a.u. (RMS) * Info * 4.108925e-02 a.u. (Max) * Info * Time : 3.36 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 -0.657534169200 0.020676581257 -0.697722941936 C -1.151221948483 0.111111904835 0.667839586862 O -0.579053910236 -0.474502403767 1.593486073597 H -0.419677579597 -0.998491967767 -1.016619278533 H -1.232827747905 0.587668768070 -1.446019223854 H -1.953294183628 0.848187763564 0.909057341102 H 0.942260185023 -0.337132443967 1.176884623555 C 1.020027227591 0.682654545759 -0.372823552672 O 1.602474550744 -0.074518726676 0.585702900020 H 1.532709015579 0.568317529188 -1.334697126303 H 0.890658821554 1.741785306283 -0.121145349636 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.041054393155 -0.017557806195 -0.002693077739 C -0.005083940497 0.007300138994 -0.021946688884 O 0.026842341509 -0.003718265112 0.003884097661 H 0.001144776391 0.002340179617 0.000469456370 H -0.004552264749 -0.000096009803 -0.001366282037 H 0.002068371082 0.000625898279 0.001354906333 H 0.040387007668 0.019794928366 -0.045872793557 C 0.035583067676 0.018225489379 0.017201536647 O -0.056868926422 -0.018056707909 0.047009972945 H -0.000815574140 -0.002017346004 0.003117667026 H 0.002365390341 -0.006813669711 -0.001172933857 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1362910410 a.u. * Info * Gradient : 3.718102e-02 a.u. (RMS) * Info * 7.596089e-02 a.u. (Max) * Info * Time : 3.60 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 -0.671425225589 0.015598703375 -0.702644497214 C -1.147855825557 0.108756732816 0.674006506507 O -0.577545865182 -0.471930455240 1.587521518040 H -0.423930025254 -1.004448783421 -1.025241930092 H -1.245472103315 0.578827407846 -1.448998496200 H -1.945236531626 0.855942679382 0.908685004016 H 0.902668762809 -0.357146768972 1.248440365622 C 1.032567954081 0.687646817816 -0.372004015432 O 1.603062675921 -0.075183120346 0.587137541524 H 1.528668909238 0.578464329313 -1.349199242591 H 0.888911485174 1.759963723991 -0.116719143487 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.039032640781 -0.012540041743 -0.007548661875 C 0.003604570057 -0.003486633246 0.002301527450 O 0.016196783208 0.006229665548 -0.013669836189 H 0.000967363875 -0.000454148889 -0.000733817753 H -0.002774762595 -0.001623390412 -0.000453991215 H 0.001280891972 0.001049853994 0.000163941098 H -0.007146857702 -0.003401117019 0.006575368124 C 0.035671948603 0.013171523917 0.009081651787 O -0.009305700750 -0.000258129836 0.004353369480 H -0.000351909367 -0.000898868064 -0.000947314605 H 0.000859645629 0.002225172126 0.000891651995 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1376461432 a.u. * Info * Gradient : 1.911566e-02 a.u. (RMS) * Info * 4.168671e-02 a.u. (Max) * Info * Time : 3.49 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 -0.666544767251 0.017207827613 -0.701750928881 C -1.148260311973 0.109135998676 0.673883824156 O -0.579098667893 -0.472473543147 1.588713953976 H -0.425353470511 -1.004050665167 -1.024318033332 H -1.241115812676 0.581011030304 -1.448132207534 H -1.947188619856 0.854409182452 0.908349674985 H 0.910661048774 -0.353288436386 1.241804444386 C 1.028119310030 0.685974895107 -0.373204497644 O 1.604091142180 -0.075117101759 0.586596332318 H 1.529174230781 0.579882191358 -1.348098780493 H 0.887446728689 1.757427688793 -0.117877565909 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.039458761647 -0.013218800729 -0.007220687624 C 0.002568398880 -0.002144718453 -0.000365276980 O 0.017458915304 0.004994930491 -0.011652549832 H 0.000905410913 -0.000190586312 -0.000650149015 H -0.003043695534 -0.001478732276 -0.000588486879 H 0.001431412604 0.001004761060 0.000317512556 H -0.003356533590 -0.001326546599 0.001957897243 C 0.035547688335 0.013566688519 0.010040268886 O -0.012909890701 -0.001859842261 0.008311861016 H -0.000247912626 -0.000850527446 -0.000791198441 H 0.001071681651 0.001513677884 0.000659248419 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1387536980 a.u. * Info * Gradient : 1.927513e-02 a.u. (RMS) * Info * 4.223587e-02 a.u. (Max) * Info * Time : 3.21 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 -0.659170194771 0.019703575463 -0.700479586300 C -1.148690221328 0.109481173353 0.674176076165 O -0.581598721798 -0.473123425139 1.590230700125 H -0.427451781975 -1.003850556443 -1.023146489604 H -1.234186086124 0.583941041883 -1.446645252076 H -1.950298395855 0.852146197290 0.907555936709 H 0.917210236653 -0.350764366041 1.239099134413 C 1.021491978040 0.683436676724 -0.375154606121 O 1.605967897358 -0.074884914097 0.585433573213 H 1.529672254515 0.582012761690 -1.346916025547 H 0.884854298067 1.754912635186 -0.119271336569 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.039827226059 -0.013530074592 -0.007250629235 C 0.001800789791 -0.001115008424 -0.002249013661 O 0.018284342639 0.003957428626 -0.010138480431 H 0.000817914712 -0.000150923918 -0.000633006785 H -0.003202747019 -0.001460902264 -0.000588185697 H 0.001517280583 0.001052094843 0.000453122378 H -0.001850389517 -0.000265825887 -0.000104590106 C 0.034958631045 0.013650818221 0.010548165036 O -0.013839602484 -0.002555697302 0.010023774415 H 0.000012592823 -0.000781685708 -0.000601262638 H 0.001295280930 0.001207614118 0.000561856177 *** Time spent in gradient calculation: 1.34 sec *** * Info * Energy : -268.1402544475 a.u. * Info * Gradient : 1.937145e-02 a.u. (RMS) * Info * 4.268305e-02 a.u. (Max) * Info * Time : 3.05 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 -0.648588330055 0.023301306122 -0.698623561990 C -1.149154684804 0.109778236311 0.674931491308 O -0.585270873424 -0.473895070747 1.592174383284 H -0.430196699462 -1.003460783486 -1.021525356481 H -1.223946122133 0.588087649451 -1.444554491132 H -1.954895201330 0.848728159014 0.906099478853 H 0.924559652777 -0.348944691685 1.238314480541 C 1.012197583564 0.679815560477 -0.378011145245 O 1.608650865560 -0.074491966572 0.583618365355 H 1.529596199226 0.584925269748 -1.345710974677 H 0.880655055260 1.751784041142 -0.121162984487 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.039974363702 -0.013661686840 -0.007475033077 C 0.001226136542 -0.000285707017 -0.003611748716 O 0.018806986036 0.003052402980 -0.008975634791 H 0.000684823364 -0.000185397052 -0.000629352281 H -0.003335293007 -0.001479310583 -0.000563303681 H 0.001593025687 0.001154218026 0.000580180709 H -0.001462328665 0.000318348141 -0.000921470760 C 0.033905413683 0.013497669839 0.010797620900 O -0.013361240927 -0.002800349694 0.010668251537 H 0.000356912594 -0.000683160819 -0.000364056789 H 0.001526422243 0.001077753809 0.000522213713 *** Time spent in gradient calculation: 1.32 sec *** * Info * Energy : -268.1423602793 a.u. * Info * Gradient : 1.924371e-02 a.u. (RMS) * Info * 4.290067e-02 a.u. (Max) * Info * Time : 2.99 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 -0.633500518023 0.028428961393 -0.695787229460 C -1.149658575791 0.109976775713 0.676246722688 O -0.590574018796 -0.474806156259 1.594744922350 H -0.433410713043 -1.002386234929 -1.019079658925 H -1.208832373726 0.594247820062 -1.441700379833 H -1.961797167435 0.843393658294 0.903516691426 H 0.934127436616 -0.348205940683 1.238796467708 C 0.999347916937 0.674687955763 -0.382073126389 O 1.612251349139 -0.073839811051 0.580855192934 H 1.528081095620 0.588563021329 -1.344450842036 H 0.874032484128 1.747224490072 -0.123832466241 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.039471501584 -0.013623423802 -0.007748540866 C 0.000897897113 0.000307686246 -0.004471957726 O 0.018983959618 0.002298495414 -0.008184994111 H 0.000487175184 -0.000195333873 -0.000588256956 H -0.003476724583 -0.001448383828 -0.000598928328 H 0.001649538607 0.001324959892 0.000706784373 H -0.001770987674 0.000567860773 -0.000884398156 C 0.032116634557 0.013100818920 0.010717911480 O -0.011906462630 -0.002662060492 0.010553252406 H 0.000695194845 -0.000557184666 0.000049034856 H 0.001759946840 0.000886858929 0.000487656332 *** Time spent in gradient calculation: 1.27 sec *** * Info * Energy : -268.1453016557 a.u. * Info * Gradient : 1.874399e-02 a.u. (RMS) * Info * 4.246925e-02 a.u. (Max) * Info * Time : 3.02 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 -0.611938164347 0.035754470450 -0.691454104615 C -1.150215798702 0.109922213100 0.678550624025 O -0.598284819641 -0.475825101631 1.598172232564 H -0.436799878088 -1.000229629824 -1.015708156938 H -1.186322076980 0.603147992858 -1.437573295780 H -1.972355710448 0.834564789727 0.898972746090 H 0.948667908329 -0.348760266849 1.239835008936 C 0.981797636498 0.667572072065 -0.387946305390 O 1.616876764813 -0.072951108760 0.576831901657 H 1.523532808487 0.593124364067 -1.344587107206 H 0.863352400654 1.741234539930 -0.127725142635 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.037519684148 -0.012810974237 -0.008118029326 C 0.000955963345 0.000484031245 -0.004189968320 O 0.018520320049 0.001956476766 -0.008229303473 H 0.000239525230 -0.000347905302 -0.000564859290 H -0.003473814838 -0.001455854244 -0.000583379428 H 0.001754695325 0.001502298124 0.000805706474 H -0.001693223274 0.000830131111 -0.000908651398 C 0.028800150567 0.011971748709 0.010251746107 O -0.010510600585 -0.002654796073 0.010859806183 H 0.001059534091 -0.000423713478 0.000216455471 H 0.001830789361 0.000943658632 0.000508574053 *** Time spent in gradient calculation: 1.27 sec *** * Info * Energy : -268.1493205591 a.u. * Info * Gradient : 1.762120e-02 a.u. (RMS) * Info * 4.046913e-02 a.u. (Max) * Info * Time : 3.07 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 -0.585911090432 0.044495763001 -0.685504918171 C -1.151065687544 0.109808750235 0.680964603629 O -0.607788783067 -0.477031981971 1.602771044995 H -0.438752057784 -0.996118518364 -1.011499693312 H -1.157592671570 0.614840840843 -1.432385494340 H -1.986898291058 0.821735312457 0.892173804602 H 0.964694031307 -0.351278139035 1.240667986011 C 0.961805727523 0.659166292337 -0.394945086009 O 1.622088677209 -0.071728777326 0.571345203077 H 1.515382661898 0.597745804645 -1.345775102922 H 0.849653103593 1.733325364098 -0.132677810134 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.032770064918 -0.011255913349 -0.007982167014 C 0.000841053417 0.000991931874 -0.004075647848 O 0.017957527751 0.001316537409 -0.007930675315 H -0.000041402589 -0.000328774920 -0.000466478212 H -0.003312354417 -0.001299759043 -0.000624113874 H 0.001777708244 0.001667918488 0.000925004177 H -0.001981192365 0.000795659321 -0.000347727657 C 0.023132498317 0.010073895845 0.008949007659 O -0.008560652227 -0.002296342019 0.010549200363 H 0.001158219419 -0.000277399203 0.000634264597 H 0.001764299767 0.000604646752 0.000421188683 *** Time spent in gradient calculation: 1.30 sec *** * Info * Energy : -268.1537504764 a.u. * Info * Gradient : 1.539347e-02 a.u. (RMS) * Info * 3.555682e-02 a.u. (Max) * Info * Time : 3.17 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 -0.560024917291 0.053084759084 -0.678879054666 C -1.151985231767 0.109038272255 0.683938715401 O -0.618395033344 -0.477931251996 1.607726289329 H -0.438895857628 -0.991201122930 -1.007637076111 H -1.127425257199 0.626817994867 -1.426664020349 H -2.003787315489 0.805581164263 0.883251085916 H 0.983233419801 -0.354015433115 1.239804863064 C 0.943620351089 0.651511459492 -0.402223605755 O 1.627120955590 -0.070681169446 0.565200647508 H 1.505520600511 0.602186802803 -1.349727370835 H 0.835718105603 1.726693738065 -0.137859810909 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.025556344024 -0.008473653588 -0.007477750335 C 0.001385603202 0.000819710866 -0.002274980314 O 0.016426080543 0.001461139723 -0.008851434567 H -0.000285796241 -0.000470435549 -0.000439533553 H -0.002754812544 -0.001198658058 -0.000523244084 H 0.001778501557 0.001702204049 0.000963573960 H -0.000516735453 0.001266581010 -0.001309129929 C 0.015378953135 0.007079514789 0.007091608759 O -0.008484423288 -0.002750242256 0.012009137636 H 0.001202906308 -0.000158073855 0.000467867721 H 0.001403246568 0.000719349272 0.000384937186 *** Time spent in gradient calculation: 1.30 sec *** * Info * Energy : -268.1574920822 a.u. * Info * Gradient : 1.252016e-02 a.u. (RMS) * Info * 2.794363e-02 a.u. (Max) * Info * Time : 3.21 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 -0.535514132167 0.061002855399 -0.670817906865 C -1.154022500645 0.108601816837 0.684893935108 O -0.629994898248 -0.479390654036 1.615068295505 H -0.435007912870 -0.984008820709 -1.003308090045 H -1.095687442781 0.640919893339 -1.420364396926 H -2.024586286400 0.785400005721 0.871133102580 H 0.992564938810 -0.358579861754 1.238505920832 C 0.928786166063 0.644355931729 -0.408761085366 O 1.632934721949 -0.068952065040 0.556646344500 H 1.494652017481 0.606136817693 -1.352797356965 H 0.823020797626 1.718152683112 -0.142882508793 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.015933828212 -0.006012591144 -0.005442547061 C 0.000397655045 0.003196059835 -0.004650624502 O 0.016426888087 -0.000910146211 -0.005806932491 H -0.000344770709 0.000236531919 -0.000175176647 H -0.002071729126 -0.000570137964 -0.000650884010 H 0.001419044954 0.001709249533 0.001015385148 H -0.003782738399 -0.000133791481 0.002186072665 C 0.006166214268 0.003452345902 0.004534821754 O -0.004037383890 -0.000353818921 0.007348479010 H 0.000675841770 -0.000036015927 0.001648282216 H 0.001062971611 -0.000576793867 0.000032691486 *** Time spent in gradient calculation: 1.30 sec *** * Info * Energy : -268.1602689281 a.u. * Info * Gradient : 8.696606e-03 a.u. (RMS) * Info * 1.787902e-02 a.u. (Max) * Info * Time : 3.16 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 -0.514341120834 0.067491612381 -0.664170842525 C -1.155580034601 0.103664679652 0.692123732073 O -0.645514012954 -0.478359010227 1.620163092821 H -0.435885119903 -0.980311392479 -1.002130316849 H -1.072330883051 0.648204755054 -1.413101116424 H -2.046250907368 0.760698356233 0.856550961351 H 1.028540615853 -0.355218593545 1.234324159776 C 0.920059681017 0.642693081117 -0.417416931412 O 1.638948317485 -0.069831437415 0.549348602188 H 1.488045737614 0.613435927092 -1.364319455732 H 0.817055255387 1.720014938694 -0.148144531233 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.006724467198 -0.001774963730 -0.005285144273 C 0.005153844119 -0.002643451489 0.007944879578 O 0.009321634839 0.004932200637 -0.015549260764 H -0.000980477031 -0.000776891117 -0.000597165129 H -0.000849033122 -0.001039781306 -0.000210126615 H 0.001593243718 0.001395024770 0.000673989015 H 0.007074138159 0.003658317195 -0.007660247856 C -0.002462864019 0.000374255027 0.001496686079 O -0.013570917705 -0.005964241722 0.019535911149 H 0.001036819783 0.000270136200 -0.000600571248 H 0.000414045605 0.001596551367 0.000254569557 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1618178498 a.u. * Info * Gradient : 1.074886e-02 a.u. (RMS) * Info * 2.452333e-02 a.u. (Max) * Info * Time : 3.26 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 -0.504582613679 0.070954111623 -0.657221050224 C -1.159537217568 0.103865873681 0.687645692696 O -0.653280013862 -0.480273227151 1.629613888447 H -0.423767556412 -0.973281190699 -0.998123025631 H -1.053606624066 0.659305454161 -1.408564675640 H -2.064485582423 0.741982864252 0.843975112661 H 1.013286618901 -0.358401901455 1.229801352987 C 0.919293748383 0.639657469411 -0.418880186033 O 1.644084589173 -0.067700595786 0.539962219546 H 1.480494948683 0.613865763999 -1.366047391285 H 0.812560585310 1.712715232548 -0.149630677545 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.002870275865 -0.002220257194 -0.001984218448 C 0.000501505782 0.005273948158 -0.004958890239 O 0.013818155791 -0.002928150795 -0.003186800917 H -0.000174425869 0.000873966192 -0.000049128865 H -0.000391624589 0.000173293851 -0.000515953975 H 0.000932331618 0.001311877424 0.000685816490 H -0.004227255307 -0.000421599282 0.002722051506 C -0.004898633420 -0.002120985790 0.001493777622 O -0.002738877657 0.001148933030 0.004408064721 H 0.000035129571 0.000086126021 0.001680992134 H -0.000004688131 -0.001165066758 -0.000262557670 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1628294484 a.u. * Info * Gradient : 5.818752e-03 a.u. (RMS) * Info * 1.448003e-02 a.u. (Max) * Info * Time : 3.16 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 -0.495357792156 0.074242403511 -0.651193526917 C -1.164686243585 0.096987380814 0.690656311530 O -0.666427335667 -0.478296363134 1.637067828670 H -0.419787205445 -0.969337032571 -0.997131441446 H -1.046534938580 0.661529439636 -1.401987487937 H -2.086412678448 0.715904439700 0.828341423967 H 1.030355416788 -0.352386024472 1.222846185625 C 0.922729416472 0.642712331017 -0.424036302378 O 1.650694797625 -0.068937727145 0.531109955335 H 1.482779362142 0.620156492063 -1.372229004098 H 0.821512579714 1.716068847770 -0.150985942451 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000301710453 -0.001850954570 -0.000718976533 C 0.002006916567 0.002566761651 -0.000230524455 O 0.010161056635 -0.000823507098 -0.006293478507 H -0.000482763944 0.000789103492 -0.000200387152 H -0.000069549342 0.000129088704 -0.000533050403 H 0.000913121717 0.001268697111 0.000394101218 H -0.000120090451 0.001211487275 -0.001567315384 C -0.006012415144 -0.002462580871 -0.000011570635 O -0.006610486247 -0.000428049622 0.007822455483 H 0.000270436333 0.000323994156 0.001576077081 H 0.000229651628 -0.000703029508 -0.000217856854 *** Time spent in gradient calculation: 1.31 sec *** * Info * Energy : -268.1637717438 a.u. * Info * Gradient : 5.364172e-03 a.u. (RMS) * Info * 1.198053e-02 a.u. (Max) * Info * Time : 3.11 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 -0.490389539913 0.076612091598 -0.648862061044 C -1.170222217985 0.090535419772 0.693570905024 O -0.682688200425 -0.476975876903 1.646482854443 H -0.420217353204 -0.968336503167 -0.996169569519 H -1.052240664925 0.658535989429 -1.395238356659 H -2.109030936499 0.688159265562 0.813345669797 H 1.049698212936 -0.345716841681 1.230636145356 C 0.929839182474 0.648371680303 -0.427864247521 O 1.662147424691 -0.070902226177 0.521150543328 H 1.481398898404 0.627286456229 -1.382125033058 H 0.831205201322 1.722516002280 -0.152293777958 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000005098471 -0.001472731302 -0.003073147065 C 0.003601901723 0.001051205783 0.004271500999 O 0.006142886059 0.000416249302 -0.007991117705 H -0.001170720929 0.000037811499 -0.000403501462 H -0.000479012140 -0.000496429068 -0.000137082464 H 0.000682859557 0.000946745989 0.000257009261 H -0.002430179812 -0.000754256604 0.002871920047 C -0.003677459035 -0.000883689000 -0.000207656315 O -0.002935480260 0.000433358582 0.004194428148 H -0.000011438193 0.000448801173 0.000584796831 H 0.000256766984 0.000291412042 -0.000338138738 *** Time spent in gradient calculation: 1.34 sec *** * Info * Energy : -268.1646522930 a.u. * Info * Gradient : 4.321608e-03 a.u. (RMS) * Info * 1.008793e-02 a.u. (Max) * Info * Time : 3.08 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 -0.486611282563 0.081130376175 -0.641865230081 C -1.175359829706 0.084699266520 0.690722761806 O -0.694420500323 -0.475385260917 1.656590115468 H -0.393564737584 -0.964887306728 -0.986579830322 H -1.036366266258 0.667305200825 -1.391981808953 H -2.131454497522 0.654794551918 0.798248953636 H 1.058049678268 -0.346690545265 1.208124590920 C 0.937931106127 0.649845815024 -0.428338360536 O 1.667933470928 -0.070994617037 0.510729614796 H 1.468501851388 0.620852458316 -1.398361340252 H 0.829860987878 1.723552076204 -0.150836595460 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.004235986892 0.000517635335 -0.001688781258 C 0.003431244638 0.003990823881 -0.002615530640 O 0.006005513702 -0.002481386998 -0.001522959219 H 0.001012603519 -0.001009798139 -0.000005469164 H 0.000927971435 0.000337973457 0.000371745038 H 0.000723511200 0.000235332282 0.000492206061 H 0.002937815395 0.002198846494 -0.005140723687 C 0.000953256318 -0.003105585700 0.004190762445 O -0.009767718989 -0.000387136167 0.007945170389 H -0.000299426916 -0.000770961080 -0.002194204458 H -0.001690903162 0.000489103309 0.000170434778 *** Time spent in gradient calculation: 1.31 sec *** * Info * Energy : -268.1652158992 a.u. * Info * Gradient : 5.555061e-03 a.u. (RMS) * Info * 1.259698e-02 a.u. (Max) * Info * Time : 3.02 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 -0.481586650366 0.082935927262 -0.638232206047 C -1.181725531633 0.078382739012 0.692304333378 O -0.703378273604 -0.472548103154 1.661443624505 H -0.396418014047 -0.960417053932 -0.986236265632 H -1.041700148228 0.661927996038 -1.389131989764 H -2.146763915112 0.637632254531 0.787879881964 H 1.066644932787 -0.347300053098 1.215938925240 C 0.939517222576 0.653402762181 -0.431484370331 O 1.675735591207 -0.072627600294 0.503470003189 H 1.479917684329 0.629498641338 -1.390609817143 H 0.847794144101 1.724414241769 -0.148669701180 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.001017079661 -0.001382990859 -0.000505757103 C 0.003234510310 0.001249782941 0.000768049103 O 0.004200140496 -0.000881592414 -0.004028180600 H -0.000091582892 0.000467871306 0.000156371045 H -0.000092846534 0.000161935286 -0.000443958053 H 0.000466523113 0.000784455719 0.000450605056 H -0.002700731200 -0.000970431423 0.002352194577 C -0.001133645710 -0.001173808894 -0.000269457769 O -0.003040140835 0.002766725137 0.000296560412 H -0.000125422536 -0.000183976979 0.001449246368 H 0.000286254553 -0.000826704500 -0.000201638955 *** Time spent in gradient calculation: 1.31 sec *** * Info * Energy : -268.1657379809 a.u. * Info * Gradient : 2.835271e-03 a.u. (RMS) * Info * 5.885968e-03 a.u. (Max) * Info * Time : 3.04 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 -0.477623799745 0.085571528096 -0.635446206345 C -1.188932622579 0.072139169302 0.692170274100 O -0.712604299748 -0.469119464444 1.668404173341 H -0.392235492866 -0.958661548669 -0.986076645036 H -1.042588041880 0.661227342270 -1.384434126984 H -2.166093133475 0.611750641252 0.774081879859 H 1.084572612073 -0.340984528008 1.212586308641 C 0.943445403829 0.657320607948 -0.432620497454 O 1.684595486179 -0.075741522438 0.496440217236 H 1.477706721339 0.637253642079 -1.398628993351 H 0.848778091183 1.728395687482 -0.143173272347 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000511709343 -0.000031194153 -0.001206304743 C 0.001541903007 0.001855298075 0.000312304771 O 0.003871447734 -0.001729637042 -0.002331545118 H -0.000099846681 -0.000377198753 -0.000095757262 H -0.000229463124 -0.000258122891 0.000022184469 H 0.000567878874 0.000726767491 0.000358991877 H 0.000508914564 0.000327505186 -0.001169566982 C -0.000677016265 -0.001049078705 0.000072505152 O -0.004931702633 0.000404984028 0.004612510442 H 0.000340085661 -0.000343467751 -0.000652163902 H -0.000373483087 0.000486980424 0.000089486681 *** Time spent in gradient calculation: 1.26 sec *** * Info * Energy : -268.1661685616 a.u. * Info * Gradient : 2.737195e-03 a.u. (RMS) * Info * 6.764684e-03 a.u. (Max) * Info * Time : 2.93 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 -0.474015161817 0.087501216613 -0.631333679020 C -1.196043739464 0.064488150007 0.691815696112 O -0.724268299393 -0.463484656241 1.675727016079 H -0.384357696393 -0.954521271468 -0.986127086776 H -1.035045991841 0.665702275100 -1.381682368685 H -2.189673009703 0.576604885603 0.755693007314 H 1.101487294053 -0.337610666870 1.211456888127 C 0.945806494001 0.660701439353 -0.431284203750 O 1.696359622574 -0.079031912358 0.485650770079 H 1.473212401980 0.649047777170 -1.399310099903 H 0.855126397347 1.728636193740 -0.134690899563 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.001123076071 -0.000887610901 -0.001213469411 C 0.002800685534 0.001320621459 0.002166441456 O 0.001721756436 -0.001223874933 -0.003050117927 H 0.000151074785 -0.000008150213 0.000063407763 H 0.000220499077 0.000086226585 -0.000188737249 H 0.000356414262 0.000495150695 0.000237024065 H -0.000959153510 -0.000229093535 0.000281258682 C -0.000631022435 -0.000399620476 -0.000285234577 O -0.002445440648 0.001265880488 0.002078578996 H -0.000165532386 -0.000204836564 0.000290704453 H 0.000083309619 -0.000202332046 -0.000361328110 *** Time spent in gradient calculation: 1.25 sec *** * Info * Energy : -268.1666027980 a.u. * Info * Gradient : 2.045877e-03 a.u. (RMS) * Info * 3.779067e-03 a.u. (Max) * Info * Time : 2.86 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 -0.469707929124 0.091148431147 -0.627125120106 C -1.205927443018 0.054136567104 0.688896488924 O -0.734353854476 -0.455800414831 1.684333891978 H -0.382032741720 -0.949532575026 -0.986622624586 H -1.039890292230 0.665348809740 -1.374485746229 H -2.215205094346 0.537037777318 0.736667691978 H 1.123802554767 -0.330235046874 1.211387495256 C 0.949368632710 0.664820262557 -0.429952522561 O 1.708034111888 -0.083962892620 0.474815532214 H 1.476870588554 0.665227009260 -1.397952205436 H 0.856352433062 1.727702698916 -0.117876492499 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000243324523 -0.000284719118 -0.000499468041 C 0.000587147338 0.001867920007 -0.000965055625 O 0.001966012557 -0.002449217264 -0.000086404702 H -0.000144571317 0.000191204357 0.000232829497 H -0.000671318366 -0.000220314505 -0.000034499120 H 0.000278687675 0.000736658306 0.000459673465 H -0.000080455431 0.000113962024 -0.000660822170 C -0.000376095790 -0.000229968495 -0.001274930263 O -0.002139637039 0.001020959179 0.002546514024 H 0.000446128026 -0.000288288962 0.000419161869 H -0.000099717099 -0.000443849353 -0.000115858410 *** Time spent in gradient calculation: 1.25 sec *** * Info * Energy : -268.1669926201 a.u. * Info * Gradient : 1.693014e-03 a.u. (RMS) * Info * 3.479244e-03 a.u. (Max) * Info * Time : 2.95 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 -0.465707510694 0.092478494280 -0.624029087244 C -1.212942292463 0.045951183642 0.687235155294 O -0.743085963425 -0.447570966859 1.690511267518 H -0.377649996219 -0.946760620890 -0.991853593799 H -1.028818257091 0.669786087897 -1.372771956624 H -2.237434524425 0.496505189478 0.716116533947 H 1.142536611836 -0.324487754620 1.212352614705 C 0.949629415472 0.668460917512 -0.424936738110 O 1.718662335648 -0.089572785851 0.464418104991 H 1.461265977614 0.683226619822 -1.403284278368 H 0.860021684034 1.731593900504 -0.104703048274 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000393167719 -0.000051791269 -0.001380662578 C 0.001161834775 0.002279050088 0.000857320616 O 0.000584900448 -0.002365549109 -0.000644247742 H -0.000254423643 -0.000480608902 -0.000254772887 H 0.000363318215 -0.000500318887 0.000178201298 H 0.000418884618 0.000335819316 0.000209570042 H -0.000813288687 0.000063289225 0.000094321948 C -0.001122958441 -0.001135961842 0.000557730008 O -0.000537664239 0.000570840887 0.001897111608 H -0.000415969592 0.000177273402 -0.001157817178 H 0.000223641636 0.001120842267 -0.000332853980 *** Time spent in gradient calculation: 1.29 sec *** * Info * Energy : -268.1672830620 a.u. * Info * Gradient : 1.581575e-03 a.u. (RMS) * Info * 2.697949e-03 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 -0.467403874395 0.093556722912 -0.622175848027 C -1.218870284666 0.037749367830 0.685447154405 O -0.748589935290 -0.439729332270 1.694688453503 H -0.369434430968 -0.942148560365 -0.995020805489 H -1.027187233060 0.677383495371 -1.370314159469 H -2.254047981900 0.466193383077 0.701825422843 H 1.165695928096 -0.318984707022 1.214751479252 C 0.951533321552 0.671003437065 -0.421343538868 O 1.727101971956 -0.093423814652 0.456472352143 H 1.473981798011 0.695388274284 -1.391140777610 H 0.857214782841 1.725452832482 -0.084599030117 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.002940690758 -0.001451992419 -0.000005772356 C 0.002290414269 0.001244231332 0.001877176289 O -0.000553635852 -0.001666087177 -0.001655938111 H 0.000580160709 0.000033937656 0.000127199838 H 0.000301084805 0.000448065170 -0.000339593763 H 0.000113074391 0.000498028949 0.000126723525 H 0.000790434992 0.000510860736 -0.001617471499 C 0.000021745271 0.000474085486 -0.001364816156 O -0.001537130750 0.000988095018 0.002269141590 H 0.000787573395 -0.000357147038 0.000842096836 H 0.000137027081 -0.000716363572 -0.000233941891 *** Time spent in gradient calculation: 1.33 sec *** * Info * Energy : -268.1674846328 a.u. * Info * Gradient : 2.001308e-03 a.u. (RMS) * Info * 3.279631e-03 a.u. (Max) * Info * Time : 2.96 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 -0.462440094076 0.097343723708 -0.620197995206 C -1.223466787011 0.030171232104 0.682127641255 O -0.751296772678 -0.432670123192 1.698733099112 H -0.370377914890 -0.938061953435 -0.995753830044 H -1.034823354198 0.673155081144 -1.364661692807 H -2.268306147554 0.433708248786 0.690074186250 H 1.171051966418 -0.316121692648 1.215499320929 C 0.951686631577 0.672651779230 -0.418019012282 O 1.731297278288 -0.098129506346 0.450382164751 H 1.464600265978 0.709454350970 -1.392576442324 H 0.856681378854 1.725390100400 -0.074256521121 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001088597684 0.000378010715 -0.000587287950 C 0.000603842246 0.001857578992 -0.000453180339 O -0.000148580028 -0.002392306567 -0.000023462369 H -0.000054214472 0.000227825859 0.000228913764 H -0.000777011040 -0.000547467062 0.000155248761 H 0.000262058095 0.000542716574 0.000487407020 H -0.000979344997 0.000159037832 0.000366724864 C -0.000352856847 -0.001305246772 -0.000253083959 O 0.000484053605 0.001371148186 0.000188398525 H -0.000120901176 0.000058407087 0.000408423272 H -0.000022110722 -0.000350230133 -0.000486958529 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1676642507 a.u. * Info * Gradient : 1.306657e-03 a.u. (RMS) * Info * 2.397031e-03 a.u. (Max) * Info * Time : 3.26 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 -0.461279554632 0.097395507099 -0.618719105783 C -1.229133891357 0.022231342491 0.679616145602 O -0.754660465998 -0.424191645828 1.702858717677 H -0.370865642303 -0.936033620794 -1.002643714961 H -1.024186373927 0.680996170423 -1.363806919201 H -2.283676630749 0.399837957585 0.674895711293 H 1.188247369914 -0.312709312076 1.217291606227 C 0.952199600739 0.676910715548 -0.413073342550 O 1.737144044013 -0.103362278832 0.443255851710 H 1.461115111703 0.724455892238 -1.390735322787 H 0.859350219612 1.726868270772 -0.056381556599 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000109772228 -0.000962915145 -0.000468713163 C 0.000101756658 0.002234117637 -0.000682358608 O 0.000047741547 -0.002801815616 0.000833524157 H -0.000376092138 -0.000327857188 -0.000013991226 H 0.000340485788 -0.000282608734 0.000081321583 H 0.000232659900 0.000527744403 0.000294578076 H -0.000153896085 0.000351928556 -0.000267555054 C -0.000450467826 -0.000097492206 -0.000144441085 O -0.000166301801 0.000741310470 0.000983740992 H 0.000079928590 0.000059837968 -0.000474063405 H 0.000432726692 0.000549952555 -0.000110054670 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1678473456 a.u. * Info * Gradient : 1.306565e-03 a.u. (RMS) * Info * 2.923562e-03 a.u. (Max) * Info * Time : 3.21 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 -0.461368031181 0.102009154507 -0.617487963970 C -1.233617629682 0.011348298289 0.676871548744 O -0.756164786172 -0.413193873771 1.706166858268 H -0.361481192446 -0.927270539925 -1.010762595779 H -1.025697855033 0.688374382554 -1.359906156265 H -2.300727483226 0.352079799965 0.658069857119 H 1.203002148800 -0.310190649501 1.218762349467 C 0.952381615706 0.677992202002 -0.408200292743 O 1.742018887951 -0.109064590629 0.437038861298 H 1.462404192668 0.738522962680 -1.383792013487 H 0.856243374456 1.722756703057 -0.039941240165 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.001412233662 -0.000141093474 0.000104652021 C 0.001210300523 0.001762352052 0.001152235549 O -0.001113230383 -0.002109676151 -0.000891515809 H 0.000622879772 -0.000130944881 -0.000054406523 H 0.000104524851 -0.000186214165 -0.000057326738 H 0.000215212069 0.000439553521 0.000199543215 H 0.000386410272 0.000566459636 -0.000986795346 C -0.000139005824 -0.001264608803 -0.000345475096 O -0.000258707012 0.000941629866 0.001205554906 H 0.000317944821 0.000116854959 0.000068241936 H 0.000039964584 -0.000007453175 -0.000361225513 *** Time spent in gradient calculation: 1.34 sec *** * Info * Energy : -268.1680491036 a.u. * Info * Gradient : 1.381209e-03 a.u. (RMS) * Info * 2.546530e-03 a.u. (Max) * Info * Time : 3.16 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 -0.459662687749 0.105017522785 -0.616780708099 C -1.237418728783 0.000869874474 0.672911373293 O -0.755484050559 -0.402525091207 1.708910283028 H -0.367202544128 -0.921726348120 -1.017277082005 H -1.027020583260 0.696571995339 -1.353912126140 H -2.314035785161 0.310702211926 0.643793287186 H 1.212423387890 -0.312430530322 1.220511881069 C 0.952248582492 0.680523424882 -0.403184075514 O 1.744080110731 -0.114585448439 0.432104744783 H 1.460058236338 0.748722753581 -1.378134921476 H 0.854797243732 1.719704728797 -0.023341949435 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000132003773 -0.000734079773 0.000174976473 C 0.000662811320 0.001404307842 0.000170245105 O -0.000758100715 -0.002145718227 -0.000443634126 H 0.000001658538 0.000112158222 0.000384398559 H -0.000269514524 -0.000006759661 -0.000123971332 H 0.000078157070 0.000678531626 0.000215599517 H 0.000199183689 0.000221300224 -0.000228326229 C 0.000289391441 0.000042554061 -0.000577204435 O -0.000322538508 0.001350452904 0.000211910121 H -0.000091521004 -0.000272733838 0.000610041791 H 0.000047628594 -0.000664650255 -0.000357017983 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1682398524 a.u. * Info * Gradient : 1.075466e-03 a.u. (RMS) * Info * 2.318541e-03 a.u. (Max) * Info * Time : 3.13 sec Optimization Step 32 ====================== * 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 -0.459090967573 0.109588732555 -0.616651715412 C -1.241929197343 -0.011608111371 0.669140515152 O -0.752792949906 -0.390274782135 1.711556337081 H -0.371597790578 -0.912310197786 -1.032452587417 H -1.025259533307 0.708419613547 -1.348329676419 H -2.328885342540 0.256988156961 0.629005434614 H 1.217711725260 -0.315103295667 1.223293988772 C 0.952347240635 0.682522496665 -0.398807645934 O 1.745395504254 -0.121162362288 0.428889892768 H 1.456812893595 0.762719410006 -1.376083500664 H 0.853784671641 1.719485034495 -0.007829262070 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000458144430 -0.000556601326 0.000312618176 C -0.000643030718 0.001722941881 -0.000139235214 O -0.000122528903 -0.002369312988 0.000085457973 H -0.000154694514 -0.000053910535 0.000061930806 H 0.000098048484 -0.000289506050 -0.000027333123 H 0.000165729887 0.000668534188 0.000187439536 H -0.000591026798 -0.000354756184 0.001475168024 C 0.000422713813 -0.000505002952 -0.000976788725 O 0.000637500966 0.001250082913 -0.000513111184 H -0.000165583208 0.000049114941 -0.000412377309 H -0.000139678526 0.000425456741 -0.000013820915 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1684541983 a.u. * Info * Gradient : 1.241747e-03 a.u. (RMS) * Info * 2.374018e-03 a.u. (Max) * Info * Time : 3.11 sec Optimization Step 33 ====================== * 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 -0.459261176440 0.113047882966 -0.617212517672 C -1.243125784801 -0.021249204683 0.666046654098 O -0.750793713099 -0.380337187602 1.713305155908 H -0.371127504988 -0.905803385378 -1.041059684996 H -1.027215502042 0.716860792431 -1.343787702689 H -2.337219862553 0.215488461797 0.617581688235 H 1.221288730997 -0.318012358284 1.220900265433 C 0.951669198754 0.684181595390 -0.394028520418 O 1.745404237649 -0.126006306952 0.426123134672 H 1.457053508042 0.769679681890 -1.370259024279 H 0.855777338582 1.717652016694 0.005012428705 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000096122648 -0.000612283118 0.000065327115 C 0.000050605359 0.001582899962 0.000204397913 O -0.000483865582 -0.002115285147 -0.000391330653 H -0.000024410902 -0.000163801826 0.000163440014 H -0.000020633477 -0.000175797317 -0.000041339912 H 0.000157953899 0.000614352729 0.000188964305 H 0.000240399723 0.000002950369 -0.000165606060 C 0.000065670339 -0.000311574278 -0.000193761129 O -0.000192139971 0.001255744570 0.000511464818 H -0.000059100691 -0.000233587401 -0.000270869836 H 0.000134250049 0.000142707454 -0.000034673340 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1686253826 a.u. * Info * Gradient : 9.814580e-04 a.u. (RMS) * Info * 2.204926e-03 a.u. (Max) * Info * Time : 3.08 sec Optimization Step 34 ====================== * 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 -0.459334574616 0.119112918269 -0.617953146791 C -1.245228002802 -0.037652134932 0.661347303052 O -0.747432506316 -0.363988559672 1.716399037161 H -0.373608970246 -0.893165818153 -1.058436287471 H -1.029182462833 0.732510564554 -1.335484678778 H -2.349163284662 0.145240812676 0.599666736971 H 1.224300409530 -0.320748156576 1.220630198208 C 0.951455346292 0.686722502295 -0.388263835415 O 1.744937638335 -0.134408874186 0.422293505200 H 1.460017820544 0.786708587659 -1.360675214692 H 0.852953332969 1.713945052380 0.024021503789 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000330330630 -0.000611981653 0.000355806534 C 0.000155498985 0.001521721916 0.000449151171 O -0.000512085345 -0.001991041228 -0.000561292356 H 0.000109170481 -0.000103507564 0.000186908724 H 0.000014072726 -0.000115488841 -0.000111619417 H 0.000020346492 0.000571944483 0.000202163012 H 0.000093327548 -0.000015777188 -0.000250986530 C 0.000350099881 -0.000016936515 -0.000687905592 O 0.000068632745 0.001073766142 0.000536803329 H 0.000050284895 -0.000107542136 0.000238014660 H -0.000058111808 -0.000225126124 -0.000321792922 *** Time spent in gradient calculation: 1.34 sec *** * Info * Energy : -268.1688962556 a.u. * Info * Gradient : 9.764269e-04 a.u. (RMS) * Info * 2.131086e-03 a.u. (Max) * Info * Time : 3.07 sec Optimization Step 35 ====================== * 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 -0.459060959742 0.124947666869 -0.619640000314 C -1.245774538745 -0.053740925626 0.656792848389 O -0.744663967796 -0.347921495373 1.719674700614 H -0.378281650064 -0.880207923035 -1.078168728796 H -1.032484138744 0.748266364019 -1.325838343493 H -2.356074141024 0.078119743523 0.581701065734 H 1.228935602599 -0.323340902307 1.222310098667 C 0.950193516526 0.689130533939 -0.381849134495 O 1.744265908222 -0.142730211916 0.418498451425 H 1.457656944066 0.800936201774 -1.354567079146 H 0.853413404376 1.711745590659 0.044775611588 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000029822675 -0.000398235570 -0.000513726790 C 0.000124396954 0.001600388274 0.000655906601 O -0.000385961744 -0.001988736958 -0.000222276069 H -0.000037898750 -0.000211418953 0.000070536435 H -0.000007529565 -0.000261671405 -0.000053583655 H 0.000092615890 0.000539153480 0.000058648135 H -0.000264405332 -0.000212633965 0.000309298208 C -0.000252921258 -0.000415592150 -0.000229986123 O 0.000605456648 0.001060142985 0.000332492749 H -0.000017474302 -0.000144013500 -0.000446935468 H 0.000072254773 0.000411054127 0.000076747219 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1691481793 a.u. * Info * Gradient : 9.775322e-04 a.u. (RMS) * Info * 2.038001e-03 a.u. (Max) * Info * Time : 3.09 sec Optimization Step 36 ====================== * 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 -0.458923729476 0.130186578542 -0.619243185610 C -1.246546663398 -0.068369619707 0.652796230447 O -0.742850008629 -0.333600038289 1.722106780123 H -0.381180346924 -0.867988835987 -1.093121074738 H -1.034162504953 0.763388357953 -1.315882376042 H -2.360936408617 0.015810426303 0.567950157848 H 1.232988404101 -0.323145274380 1.222402050613 C 0.950631989926 0.691329521218 -0.377312317058 O 1.743217111883 -0.149755340923 0.414875956653 H 1.460995885615 0.814464142852 -1.346049584960 H 0.852047141641 1.707843696343 0.059778493025 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000201168294 -0.000774861698 0.000272746660 C -0.000155103281 0.001664838828 0.000115206343 O -0.000201787543 -0.001946145490 -0.000123114975 H 0.000048135807 -0.000052888239 0.000188154451 H 0.000024830387 -0.000075941403 -0.000092127672 H -0.000047000622 0.000433038229 0.000216009076 H 0.000038716118 -0.000028926701 -0.000391525060 C 0.000407926075 0.000223129389 -0.000777230056 O 0.000044726409 0.000894949901 0.000729499311 H 0.000070514851 -0.000047607785 0.000235048171 H -0.000072151341 -0.000310020966 -0.000334070556 *** Time spent in gradient calculation: 1.34 sec *** * Info * Energy : -268.1693625637 a.u. * Info * Gradient : 9.651115e-04 a.u. (RMS) * Info * 1.960448e-03 a.u. (Max) * Info * Time : 3.07 sec Optimization Step 37 ====================== * 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 -0.458833793561 0.135753330112 -0.620384896269 C -1.245610725000 -0.083746458276 0.648992563239 O -0.741674225761 -0.318671957381 1.724795353717 H -0.385395516340 -0.855016801624 -1.111207938449 H -1.037730600752 0.778282983863 -1.305593993822 H -2.361557673159 -0.045205015374 0.552078687335 H 1.240230095053 -0.322624528699 1.225742259416 C 0.949430723502 0.693305971833 -0.371443884629 O 1.742584891952 -0.157307989157 0.410906047114 H 1.458815711592 0.826277046999 -1.340245641398 H 0.852909587863 1.705742528062 0.077941852756 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000037923206 -0.000276271649 -0.000439851948 C 0.000121723981 0.001317430228 0.000768638591 O -0.000315515511 -0.001735768923 -0.000294299232 H -0.000069439131 -0.000198639721 0.000091258476 H 0.000013638873 -0.000203126832 -0.000089713613 H 0.000037752894 0.000468659582 0.000033711386 H -0.000282458691 -0.000146949491 0.000252610778 C -0.000146317137 -0.000342874933 -0.000274787709 O 0.000519727991 0.000877257849 0.000290125645 H 0.000027862191 -0.000111620385 -0.000327696172 H 0.000011386912 0.000332799134 0.000029989429 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1695715782 a.u. * Info * Gradient : 8.459414e-04 a.u. (RMS) * Info * 1.788590e-03 a.u. (Max) * Info * Time : 3.13 sec Optimization Step 38 ====================== * 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 -0.458708337138 0.140599880805 -0.620006448190 C -1.244922892569 -0.098835407091 0.645024501154 O -0.740738795683 -0.303904287678 1.726944226436 H -0.387225243744 -0.841575300001 -1.127741938190 H -1.040443156875 0.793469640430 -1.293794780034 H -2.360800979405 -0.107073716600 0.538938684464 H 1.247620482028 -0.320686308402 1.227535479663 C 0.949249446093 0.695673946253 -0.366231815008 O 1.741373035356 -0.164493812262 0.406738220574 H 1.460159547868 0.839725657930 -1.331697068610 H 0.852474837680 1.701633503063 0.094519456731 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000090370065 -0.000664411985 0.000191853922 C -0.000179097132 0.001413306515 0.000078168787 O -0.000036816203 -0.001679239290 -0.000047175204 H 0.000036847413 -0.000043284855 0.000141373943 H 0.000002056272 -0.000036386225 -0.000094516602 H -0.000058157083 0.000354596066 0.000126300245 H 0.000068920718 0.000043995844 -0.000319195710 C 0.000308387919 0.000195770169 -0.000635811240 O -0.000091644915 0.000734477615 0.000650949476 H -0.000002842386 -0.000089280955 0.000206713035 H -0.000001122473 -0.000250537339 -0.000259941416 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1697599030 a.u. * Info * Gradient : 8.159163e-04 a.u. (RMS) * Info * 1.680305e-03 a.u. (Max) * Info * Time : 3.12 sec Optimization Step 39 ====================== * 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 -0.458728015076 0.145825150391 -0.620578878153 C -1.242957903905 -0.114363741371 0.641452468481 O -0.740359469282 -0.288843314738 1.729005179671 H -0.391237782809 -0.828255080501 -1.144883663741 H -1.044021455745 0.808030290918 -1.282256578020 H -2.356623544773 -0.167406472254 0.525390939267 H 1.255857441304 -0.319810372977 1.230631768747 C 0.948026214188 0.697541616387 -0.360398572693 O 1.740654748795 -0.171785106131 0.402435208578 H 1.458328156341 0.852179197531 -1.325388480431 H 0.852462370145 1.698900856360 0.112498002632 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000101714246 -0.000063748652 -0.000201777764 C 0.000039418692 0.000953910585 0.000516775398 O -0.000152002012 -0.001390156626 -0.000331293997 H -0.000079639048 -0.000183851588 0.000101569608 H 0.000045111420 -0.000147996466 -0.000071154460 H 0.000013230281 0.000367657538 0.000044722337 H -0.000216216949 -0.000000869935 0.000249777774 C -0.000125182828 -0.000461186729 -0.000179609184 O 0.000282597406 0.000681012300 0.000169598984 H 0.000035064498 -0.000076973102 -0.000302728109 H 0.000010818711 0.000302656669 0.000041980894 *** Time spent in gradient calculation: 1.43 sec *** * Info * Energy : -268.1699263927 a.u. * Info * Gradient : 6.501978e-04 a.u. (RMS) * Info * 1.437148e-03 a.u. (Max) * Info * Time : 3.22 sec Optimization Step 40 ====================== * 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 -0.458844044576 0.149741208611 -0.620579810460 C -1.240948669237 -0.128691310709 0.638028305576 O -0.740302215579 -0.274568030403 1.730825081135 H -0.392366216806 -0.814759449548 -1.161928465162 H -1.047789810143 0.821759989396 -1.269979838467 H -2.351029201359 -0.224473774500 0.513947877675 H 1.264152425733 -0.319740262532 1.231868062688 C 0.947471494544 0.700095154838 -0.354976306926 O 1.739714190954 -0.178524606013 0.398102105799 H 1.458872193996 0.865801721874 -1.316497803484 H 0.851611011825 1.694572732642 0.129384975939 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000193103299 -0.000520923793 0.000169936721 C -0.000140834222 0.001084594749 -0.000006376794 O 0.000109716188 -0.001283590322 0.000004360168 H 0.000018501287 -0.000026379524 0.000064837472 H -0.000026479583 -0.000005853906 -0.000103391881 H -0.000053298190 0.000240417739 0.000034711133 H 0.000105124754 0.000124935757 -0.000243845562 C 0.000317861888 0.000220162105 -0.000459225973 O -0.000158380321 0.000485608776 0.000562962790 H -0.000072538621 -0.000101773894 0.000253056216 H 0.000048539899 -0.000233416902 -0.000242193919 *** Time spent in gradient calculation: 1.44 sec *** * Info * Energy : -268.1700600504 a.u. * Info * Gradient : 6.389923e-04 a.u. (RMS) * Info * 1.288278e-03 a.u. (Max) * Info * Time : 3.20 sec Optimization Step 41 ====================== * 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 -0.458352346872 0.153551824222 -0.620694468288 C -1.238435069621 -0.142245595801 0.635156580200 O -0.740954316596 -0.260989785448 1.732388442827 H -0.394555402227 -0.803684095022 -1.175495428098 H -1.050528155322 0.833198861329 -1.259127350325 H -2.343766920376 -0.276047784293 0.504360909821 H 1.270927840951 -0.321710525223 1.232650423420 C 0.946180600511 0.701806898956 -0.349779667711 O 1.739283995234 -0.184661166461 0.393641977995 H 1.457381648609 0.878402165164 -1.310501865497 H 0.850322586344 1.691385203584 0.146352824989 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000228220476 0.000157726076 -0.000012608628 C -0.000076073812 0.000609121107 0.000099525633 O -0.000000211782 -0.000965007605 -0.000178836287 H -0.000082880603 -0.000172717509 0.000089061803 H 0.000064824568 -0.000099027000 -0.000012238066 H -0.000006022523 0.000221594404 0.000102225022 H -0.000180893562 0.000075167959 0.000199789733 C -0.000230712489 -0.000563599115 -0.000128201685 O 0.000134754571 0.000479608944 0.000096704818 H 0.000093408601 -0.000023621178 -0.000304506958 H 0.000012880083 0.000267331771 0.000080785451 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1701608819 a.u. * Info * Gradient : 4.718189e-04 a.u. (RMS) * Info * 9.814388e-04 a.u. (Max) * Info * Time : 3.24 sec Optimization Step 42 ====================== * 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 -0.458644384707 0.155981464964 -0.621111462171 C -1.235789230200 -0.154013903430 0.632796818130 O -0.741779784319 -0.249011079561 1.733780763435 H -0.394434372983 -0.792232728552 -1.190410531456 H -1.054514739300 0.843320515410 -1.248823538432 H -2.335952642421 -0.320787226103 0.495105613896 H 1.279472412533 -0.324401248457 1.232828427601 C 0.945454245382 0.704551121633 -0.344412006693 O 1.739078349113 -0.190340594812 0.389231155424 H 1.456835144654 0.891546435614 -1.301893701656 H 0.848503676162 1.687359353436 0.162238092281 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000351266941 -0.000462574465 -0.000054384722 C 0.000070647199 0.000663412252 0.000246828458 O 0.000079935057 -0.000791146240 -0.000072374213 H -0.000016458089 0.000026155527 -0.000000739227 H -0.000048905014 0.000023320957 -0.000119178084 H -0.000022687998 0.000154753749 -0.000082918320 H 0.000080034357 0.000101176369 -0.000134283270 C 0.000370257527 0.000363760794 -0.000221004237 O -0.000108832843 0.000204519916 0.000428912624 H -0.000138824303 -0.000110572684 0.000262700221 H 0.000047685470 -0.000186223017 -0.000227236499 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1702318660 a.u. * Info * Gradient : 4.585544e-04 a.u. (RMS) * Info * 7.984610e-04 a.u. (Max) * Info * Time : 3.21 sec Optimization Step 43 ====================== * 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 -0.457477800856 0.158141715583 -0.620343402328 C -1.233955051061 -0.164292953647 0.630708341993 O -0.743408194459 -0.238016196980 1.734978662281 H -0.393453041190 -0.784953975210 -1.198393588745 H -1.056037807348 0.849992269004 -1.240303646177 H -2.328725905680 -0.360390963853 0.489539242369 H 1.285018343810 -0.327778989736 1.231690305609 C 0.944453367843 0.705948274251 -0.340457380522 O 1.739227253518 -0.194830180995 0.384770907644 H 1.455869959738 0.902862694645 -1.296959983780 H 0.847245128205 1.684001968617 0.176708777255 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000343849340 0.000212635238 0.000202751825 C -0.000330092155 0.000350534319 -0.000340568339 O 0.000159914391 -0.000546075849 0.000075818602 H -0.000014944928 -0.000125809727 0.000064552396 H 0.000045157202 -0.000056720035 0.000058148139 H -0.000014968374 0.000068526156 0.000151798236 H -0.000116386179 0.000071124567 0.000084721177 C -0.000226782555 -0.000503360438 -0.000215206078 O -0.000053516040 0.000329611081 0.000062871217 H 0.000142794269 0.000019355226 -0.000231352632 H 0.000031686577 0.000166964156 0.000108171446 *** Time spent in gradient calculation: 1.43 sec *** * Info * Energy : -268.1702766863 a.u. * Info * Gradient : 3.748871e-04 a.u. (RMS) * Info * 5.925502e-04 a.u. (Max) * Info * Time : 3.18 sec Optimization Step 44 ====================== * 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 -0.457872772162 0.159651061217 -0.621097100354 C -1.231159978717 -0.172796823452 0.629401846257 O -0.744538609677 -0.229084925562 1.735903813807 H -0.394030483354 -0.776679331896 -1.209467310512 H -1.058870058556 0.857163649034 -1.233103206842 H -2.321360608109 -0.390602244591 0.482997507556 H 1.293251060137 -0.331258074305 1.231452154818 C 0.943359196034 0.708124294667 -0.335669007819 O 1.739819627899 -0.199077800726 0.380752763271 H 1.454125213041 0.914037516188 -1.289794236372 H 0.843976508289 1.680520933031 0.190012053517 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000223085879 -0.000143903758 -0.000240214075 C 0.000378280865 0.000160721288 0.000519506836 O -0.000108519267 -0.000322141182 -0.000270276424 H -0.000066528999 0.000006696363 0.000003683386 H -0.000005746325 0.000034219598 -0.000105849088 H -0.000026943325 0.000112317520 -0.000094507149 H 0.000028955280 0.000062990096 -0.000049591701 C 0.000141076194 0.000239073219 0.000038298368 O -0.000009214496 -0.000005564038 0.000237947937 H -0.000113883090 -0.000090536213 0.000120383364 H -0.000023690942 -0.000067360033 -0.000143796139 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1703032961 a.u. * Info * Gradient : 3.013183e-04 a.u. (RMS) * Info * 6.624312e-04 a.u. (Max) * Info * Time : 3.22 sec Optimization Step 45 ====================== * 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 -0.456929766575 0.160370689600 -0.619940709953 C -1.230289306159 -0.179954938211 0.628051854258 O -0.746664203116 -0.221208443529 1.736926132612 H -0.390967810790 -0.771873117487 -1.214490351583 H -1.060686368650 0.859860191142 -1.226986863755 H -2.315363062406 -0.419479835849 0.478932934839 H 1.299471463872 -0.334123281266 1.229840406844 C 0.943145326940 0.709899792833 -0.332582770445 O 1.740853962185 -0.201999633037 0.376348694412 H 1.453218576679 0.923933829112 -1.285670301417 H 0.844222356739 1.677876771852 0.201675078452 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000009296691 -0.000142372408 0.000148776679 C -0.000397399716 0.000261887913 -0.000339998323 O 0.000207647981 -0.000227830866 0.000198176525 H 0.000012585304 -0.000014303520 -0.000006905483 H -0.000026650752 -0.000035018038 0.000038993049 H 0.000039181040 -0.000031427323 0.000035839366 H -0.000058742115 0.000040518207 0.000082088895 C 0.000161240241 -0.000062875688 -0.000116226663 O -0.000107836946 0.000132527015 -0.000046833309 H 0.000042562542 0.000013396944 -0.000038850094 H 0.000092710570 0.000052543031 0.000055338136 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1703165372 a.u. * Info * Gradient : 2.395394e-04 a.u. (RMS) * Info * 5.849023e-04 a.u. (Max) * Info * Time : 3.23 sec Optimization Step 46 ====================== * 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 -0.456613531439 0.160501420466 -0.620212806250 C -1.227568886969 -0.185195264746 0.627937886654 O -0.746718608544 -0.213538146147 1.738027368127 H -0.391096762471 -0.768625754521 -1.219544137726 H -1.061594631871 0.863141204793 -1.222672118000 H -2.309643600327 -0.437989860022 0.477303192710 H 1.305187339621 -0.336258049376 1.228701974001 C 0.941662151376 0.710229250329 -0.330643221094 O 1.741775617531 -0.204162501257 0.373093348378 H 1.451317227395 0.930267819897 -1.282424185172 H 0.840143335096 1.674755257718 0.208709559146 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000192995789 0.000234053731 0.000006127955 C 0.000271880958 -0.000097113612 0.000129585593 O -0.000107250889 -0.000009612223 -0.000113442067 H 0.000009275735 -0.000033391114 0.000019256250 H 0.000034039074 0.000050388935 -0.000017876817 H -0.000048599999 0.000033549836 0.000017943459 H 0.000033062083 0.000051376118 -0.000112352670 C -0.000274942393 -0.000128112271 -0.000032475608 O -0.000049810720 -0.000035713185 0.000134687810 H -0.000010171267 -0.000024981440 0.000024076291 H -0.000073855869 -0.000053240126 -0.000049689744 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1703206338 a.u. * Info * Gradient : 1.832661e-04 a.u. (RMS) * Info * 3.164534e-04 a.u. (Max) * Info * Time : 3.02 sec Optimization Step 47 ====================== * 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 -0.456797696754 0.161950480448 -0.619637388994 C -1.226875818527 -0.187370531659 0.628008875875 O -0.745854191810 -0.214088886112 1.738119325609 H -0.390633498725 -0.765448388803 -1.221428992930 H -1.063486624866 0.864815505055 -1.220145334902 H -2.307512896442 -0.445473036394 0.476711123082 H 1.309632717120 -0.337294439868 1.226891523733 C 0.942013693062 0.713133011098 -0.329155289589 O 1.743683537273 -0.203380813428 0.370083350004 H 1.450100133881 0.937044730678 -1.280926195778 H 0.840861278715 1.675611077421 0.214091517740 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000147677787 -0.000086747548 -0.000115574932 C -0.000028348828 0.000001172955 0.000051799018 O -0.000002189118 -0.000009560101 -0.000053700632 H -0.000064169040 -0.000005353355 0.000009336905 H -0.000023237917 -0.000021375001 -0.000011787113 H 0.000015629008 -0.000013285070 -0.000010449671 H -0.000027229380 0.000018002115 0.000070679995 C 0.000187271241 0.000097230899 0.000107578298 O 0.000034576461 -0.000036546865 -0.000051593853 H -0.000008649995 -0.000000196486 -0.000011876912 H 0.000042715484 0.000045013697 0.000017935704 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1703211595 a.u. * Info * Gradient : 1.073647e-04 a.u. (RMS) * Info * 2.368490e-04 a.u. (Max) * Info * Time : 3.01 sec Optimization Step 48 ====================== * 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 -0.451934028070 0.161703852131 -0.617986143719 C -1.218196405423 -0.183269835631 0.633068568139 O -0.733827750962 -0.205493822733 1.741940024972 H -0.384752874489 -0.768044242072 -1.215993080498 H -1.061433731738 0.860701667981 -1.220194942348 H -2.299025455662 -0.442843845250 0.485873465200 H 1.321227949378 -0.327976560176 1.223604788539 C 0.946063229167 0.716756421526 -0.334363623635 O 1.752431504030 -0.195198172152 0.365218744657 H 1.450307085501 0.938844512755 -1.288463226395 H 0.844209286420 1.680686396915 0.205928656194 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000026170802 -0.000036002654 0.000086383352 C -0.000114047310 0.000097625353 -0.000125944755 O 0.000057479327 -0.000026745419 0.000104465155 H 0.000032924908 0.000035804950 -0.000008917102 H -0.000013543595 0.000002455071 -0.000010101208 H 0.000020484709 -0.000025103647 -0.000019260819 H -0.000026647105 0.000010586326 0.000033788449 C 0.000039500835 -0.000068124295 -0.000014684907 O 0.000003798236 0.000045760412 -0.000078591032 H -0.000046095667 -0.000003525300 0.000058943727 H -0.000000168513 -0.000043583359 -0.000026797227 *** Time spent in gradient calculation: 1.45 sec *** * Info * Energy : -268.1703207767 a.u. * Info * Gradient : 9.136723e-05 a.u. (RMS) * Info * 1.959581e-04 a.u. (Max) * Info * Time : 2.90 sec Optimization Step 49 ====================== * 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 -0.451274180103 0.162436790424 -0.617999243805 C -1.216009855852 -0.183946021985 0.633692128555 O -0.730434646435 -0.206913201969 1.741965862231 H -0.384366134588 -0.767024043256 -1.216557694069 H -1.061556947449 0.861700973564 -1.219026865223 H -2.297198797507 -0.442995306395 0.487834434635 H 1.322769106785 -0.328129258271 1.222194292423 C 0.946472067983 0.717964417180 -0.334654563623 O 1.753729379621 -0.194131173289 0.363919595816 H 1.450500491802 0.941161290578 -1.288731539129 H 0.844232255080 1.681416400302 0.206557261196 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000051480001 0.000058213393 0.000009124738 C 0.000031079261 -0.000010477464 -0.000059220364 O 0.000010485681 0.000008460551 0.000030375438 H 0.000004904137 -0.000004693407 0.000005359687 H 0.000008869306 0.000004459216 -0.000003524866 H -0.000018766248 0.000004342752 0.000009845355 H -0.000008671568 0.000003779939 -0.000004069978 C -0.000111659903 -0.000077062093 -0.000000008970 O 0.000013182462 0.000008667292 0.000003960834 H 0.000007702978 0.000004542857 0.000010279030 H -0.000008311445 -0.000010679859 -0.000003489978 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1703208182 a.u. * Info * Gradient : 5.361566e-05 a.u. (RMS) * Info * 1.356706e-04 a.u. (Max) * Info * Time : 2.92 sec Optimization Step 50 ====================== * 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 -0.783194282046 -0.020639853363 -0.699497223989 C -1.158492187399 0.119344731703 0.623126900853 O -0.534111512043 -0.473416195536 1.593778239719 H -0.315848640261 -0.952046062309 -1.020998980873 H -1.306804983032 0.560202229336 -1.462068003612 H -1.915688810672 0.862529450717 0.923632278603 H 0.464039408647 -0.492184517985 1.325180102901 C 1.151401817105 0.704345987717 -0.320385390168 O 1.590539105184 -0.058955831189 0.575277052646 H 1.421544909056 0.534384303114 -1.382580952443 H 0.895939029707 1.764392575625 -0.098892499027 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006877450443 0.002353256290 -0.000761373157 C 0.001354434338 -0.001058888063 0.003877934792 O 0.013780771143 0.000449169411 -0.006807962345 H -0.000178996801 -0.000075122466 0.000355303311 H 0.000589960585 0.000332584433 0.000221927714 H 0.000008009520 -0.000085597451 0.000116587445 H -0.009646857838 0.002770723302 0.001564312473 C -0.009034913099 -0.001199124801 -0.003244259617 O -0.004599595001 -0.003477189993 0.004624923971 H 0.000767225850 -0.000044634722 0.000298454012 H 0.000098529903 0.000015958358 -0.000202168188 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1137302426 a.u. * Info * Gradient : 7.139581e-03 a.u. (RMS) * Info * 1.537725e-02 a.u. (Max) * Info * Time : 3.78 sec Optimization Step 51 ====================== * 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 -0.783201355417 -0.020642269328 -0.699496435624 C -1.158493578317 0.119345821199 0.623122918970 O -0.534122150237 -0.473416546952 1.593783498101 H -0.315846433878 -0.952045156954 -1.021003289208 H -1.306812195955 0.560198143080 -1.462070670442 H -1.915688887738 0.862530482095 0.923630904666 H 0.464157644602 -0.492218496480 1.325160978583 C 1.151411111263 0.704347218879 -0.320382048819 O 1.590542657434 -0.058953152597 0.575273482391 H 1.421535523324 0.534384831946 -1.382584561681 H 0.895937843859 1.764392358621 -0.098889968001 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006869553233 0.002353101571 -0.000750899220 C 0.001345743902 -0.001052086160 0.003856254936 O 0.013724393733 0.000450598806 -0.006783201387 H -0.000177289687 -0.000075867995 0.000354339454 H 0.000589440580 0.000333039828 0.000221254223 H 0.000008293081 -0.000087134895 0.000117389728 H -0.009586199445 0.002758145395 0.001555449127 C -0.009018139271 -0.001209594721 -0.003227630053 O -0.004601924548 -0.003461058420 0.004607745957 H 0.000764974618 -0.000044854570 0.000295639209 H 0.000097054393 0.000016835872 -0.000202634963 *** Time spent in gradient calculation: 1.50 sec *** * Info * Energy : -268.1137334245 a.u. * Info * Gradient : 7.113294e-03 a.u. (RMS) * Info * 1.531580e-02 a.u. (Max) * Info * Time : 2.95 sec Optimization Step 52 ====================== * 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 -0.783211401049 -0.020645704317 -0.699495329952 C -1.158495543311 0.119347360276 0.623117289067 O -0.534137214532 -0.473417048516 1.593790947601 H -0.315843326760 -0.952043856883 -1.021009398148 H -1.306822442430 0.560192325213 -1.462074450458 H -1.915689002300 0.862531975434 0.923628937193 H 0.464324700845 -0.492266589024 1.325133940945 C 1.151424301657 0.704348984668 -0.320377322221 O 1.590547710724 -0.058949361785 0.575268424967 H 1.421522217291 0.534385587678 -1.382589644431 H 0.895936183319 1.764392034738 -0.098886361095 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006858391405 0.002352869024 -0.000736126580 C 0.001333429053 -0.001042441402 0.003825608248 O 0.013644810433 0.000452580006 -0.006748165159 H -0.000174864691 -0.000076929330 0.000352970704 H 0.000588702497 0.000333690486 0.000220293182 H 0.000008681998 -0.000089298334 0.000118522141 H -0.009500547408 0.002740370624 0.001542942510 C -0.008994405370 -0.001224361995 -0.003204166822 O -0.004605208870 -0.003438246226 0.004583463927 H 0.000761797560 -0.000045165237 0.000291689126 H 0.000094947164 0.000018043550 -0.000203286830 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -268.1137378953 a.u. * Info * Gradient : 7.076208e-03 a.u. (RMS) * Info * 1.522903e-02 a.u. (Max) * Info * Time : 2.91 sec Optimization Step 53 ====================== * 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 -0.783225693361 -0.020650599109 -0.699493784978 C -1.158498317964 0.119349533307 0.623109329965 O -0.534158558291 -0.473417767044 1.593801508972 H -0.315838959647 -0.952041978235 -1.021018069707 H -1.306837025763 0.560184018361 -1.462079813247 H -1.915689175318 0.862534157413 0.923626105339 H 0.464560640210 -0.492334681827 1.325095720555 C 1.151443049523 0.704351531733 -0.320370635326 O 1.590554917100 -0.058943995335 0.575261255936 H 1.421503333798 0.534386672339 -1.382596789638 H 0.895933868926 1.764391543110 -0.098881204737 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006842627959 0.002352537531 -0.000715273817 C 0.001316076653 -0.001028844755 0.003782321446 O 0.013532573848 0.000455383727 -0.006698714221 H -0.000171450611 -0.000078410158 0.000351039785 H 0.000587666190 0.000334599266 0.000218938519 H 0.000009209817 -0.000092334592 0.000120124695 H -0.009379767732 0.002715244227 0.001525330280 C -0.008960865829 -0.001245198704 -0.003171058299 O -0.004609839736 -0.003406005821 0.004549154949 H 0.000757293846 -0.000045600199 0.000286145023 H 0.000091974866 0.000019721510 -0.000204211331 *** Time spent in gradient calculation: 1.48 sec *** * Info * Energy : -268.1137441603 a.u. * Info * Gradient : 7.023976e-03 a.u. (RMS) * Info * 1.510664e-02 a.u. (Max) * Info * Time : 2.77 sec Optimization Step 54 ====================== * 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 -0.783246079503 -0.020657596454 -0.699491638096 C -1.158502233251 0.119352599214 0.623098080048 O -0.534188823139 -0.473418801899 1.593816497977 H -0.315832838346 -0.952039240595 -1.021030398464 H -1.306857837906 0.560172110314 -1.462087431954 H -1.915689441630 0.862537385023 0.923621999909 H 0.464893668658 -0.492431138529 1.325041702121 C 1.151469753203 0.704355235132 -0.320361173738 O 1.590565230154 -0.058936395218 0.575251083599 H 1.421476495642 0.534388238447 -1.382606808203 H 0.895930664939 1.764390780504 -0.098873799826 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006820355430 0.002352066373 -0.000685763041 C 0.001291725112 -0.001009744825 0.003721363790 O 0.013374472814 0.000459441550 -0.006629171043 H -0.000166644921 -0.000080482497 0.000348309407 H 0.000586189669 0.000335884148 0.000216992163 H 0.000009956505 -0.000096629264 0.000122364029 H -0.009209768469 0.002679720384 0.001500602774 C -0.008913439562 -0.001274624765 -0.003124274033 O -0.004616370300 -0.003360400295 0.004500630197 H 0.000750913819 -0.000046208677 0.000278350541 H 0.000087780436 0.000022042891 -0.000205534142 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1137529054 a.u. * Info * Gradient : 6.950565e-03 a.u. (RMS) * Info * 1.493431e-02 a.u. (Max) * Info * Time : 2.88 sec Optimization Step 55 ====================== * 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 -0.783275519893 -0.020667760335 -0.699488735336 C -1.158507741023 0.119356906662 0.623082193096 O -0.534231913504 -0.473420344550 1.593837884414 H -0.315824376122 -0.952035094035 -1.021048062970 H -1.306887924177 0.560154708227 -1.462098323401 H -1.915689886089 0.862542451038 0.923615840448 H 0.465362348996 -0.492568071296 1.324965419908 C 1.151508188745 0.704360829971 -0.320347776391 O 1.590580244247 -0.058925610426 0.575236582023 H 1.421438077839 0.534390566956 -1.382620681197 H 0.895926377672 1.764389472288 -0.098862927248 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006789049480 0.002351381001 -0.000644419481 C 0.001257662963 -0.000983003123 0.003635432992 O 0.013152317002 0.000465099254 -0.006531130680 H -0.000159967524 -0.000083255316 0.000344491077 H 0.000584182432 0.000337597966 0.000214311735 H 0.000010810712 -0.000102489172 0.000125564000 H -0.008970944114 0.002629614897 0.001465894776 C -0.008846625490 -0.001315827142 -0.003058768950 O -0.004625494508 -0.003296159317 0.004432343959 H 0.000741808793 -0.000047037211 0.000267665318 H 0.000081912289 0.000025105369 -0.000207411352 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1137650444 a.u. * Info * Gradient : 6.847733e-03 a.u. (RMS) * Info * 1.469202e-02 a.u. (Max) * Info * Time : 2.97 sec Optimization Step 56 ====================== * 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 -0.783318057303 -0.020682526908 -0.699484829092 C -1.158515487011 0.119362959663 0.623059763120 O -0.534293268185 -0.473422631254 1.593868401862 H -0.315812687197 -0.952028832493 -1.021073384081 H -1.306931454330 0.560129275299 -1.462113906432 H -1.915690597934 0.862550336297 0.923606599744 H 0.466021729914 -0.492762475353 1.324857714908 C 1.151563530661 0.704369270391 -0.320328805059 O 1.590602111273 -0.058910306776 0.575215903229 H 1.421383082564 0.534394024364 -1.382639888107 H 0.895920674104 1.764387303940 -0.098846957423 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006745020234 0.002350392576 -0.000586373166 C 0.001210139016 -0.000945633716 0.003514539784 O 0.012840774869 0.000473116599 -0.006393361331 H -0.000150681492 -0.000086979489 0.000339138387 H 0.000581419545 0.000339907025 0.000210563403 H 0.000011801627 -0.000110544893 0.000130090783 H -0.008636232882 0.002558916409 0.001417392756 C -0.008752443630 -0.001373580758 -0.002966918989 O -0.004638246354 -0.003205587468 0.004336155319 H 0.000728831036 -0.000048168232 0.000252977032 H 0.000073694444 0.000029136080 -0.000210088363 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1137817591 a.u. * Info * Gradient : 6.704181e-03 a.u. (RMS) * Info * 1.435216e-02 a.u. (Max) * Info * Time : 2.93 sec Optimization Step 57 ====================== * 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 -0.783380115561 -0.020704237714 -0.699479728527 C -1.158526352399 0.119371439750 0.623028129963 O -0.534380901202 -0.473426086787 1.593912127862 H -0.315796734718 -0.952019162494 -1.021109907801 H -1.306995094059 0.560091584833 -1.462136321555 H -1.915691749477 0.862562988207 0.923592407294 H 0.466946846223 -0.493038890354 1.324705772262 C 1.151643865710 0.704382323200 -0.320301927229 O 1.590634373198 -0.058888562876 0.575186306609 H 1.421303945965 0.534399256165 -1.382666221833 H 0.895913368406 1.764383608310 -0.098823110766 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006683277348 0.002348964092 -0.000505187420 C 0.001144282368 -0.000893725010 0.003344950962 O 0.012405518653 0.000484485261 -0.006200338713 H -0.000137874948 -0.000091844582 0.000331665387 H 0.000577669494 0.000342934351 0.000205349825 H 0.000012762872 -0.000121464124 0.000136486800 H -0.008169060585 0.002459305633 0.001349947045 C -0.008619936944 -0.001454158790 -0.002838697199 O -0.004655950989 -0.003078132742 0.004200977614 H 0.000710276733 -0.000049688130 0.000233070472 H 0.000062240489 0.000034224011 -0.000213914484 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1138045048 a.u. * Info * Gradient : 6.505029e-03 a.u. (RMS) * Info * 1.387717e-02 a.u. (Max) * Info * Time : 2.93 sec Optimization Step 58 ====================== * 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 -0.783471980062 -0.020736727923 -0.699473440789 C -1.158541531672 0.119383263035 0.622983610573 O -0.534506659952 -0.473431451355 1.593975167851 H -0.315775391689 -0.952003804569 -1.021163097582 H -1.307089616278 0.560034606004 -1.462168837325 H -1.915693584998 0.862584048377 0.923569883743 H 0.468238693712 -0.493432709034 1.324491746159 C 1.151761919116 0.704403198981 -0.320263819757 O 1.590682887342 -0.058857615827 0.575143709958 H 1.421189215148 0.534407381399 -1.382701810054 H 0.895904683826 1.764377156741 -0.098786634442 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006597116289 0.002346875761 -0.000392456829 C 0.001053979514 -0.000822305835 0.003108200189 O 0.011800935154 0.000500527558 -0.005931009475 H -0.000120425763 -0.000097922607 0.000321291392 H 0.000572673785 0.000346748937 0.000198124467 H 0.000013163046 -0.000135857574 0.000145514138 H -0.007521066639 0.002319348735 0.001256799488 C -0.008434022957 -0.001565727152 -0.002660953458 O -0.004680333595 -0.002899332352 0.004011712582 H 0.000683624623 -0.000051688070 0.000206741009 H 0.000046385730 0.000040129741 -0.000219391504 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1138349235 a.u. * Info * Gradient : 6.231418e-03 a.u. (RMS) * Info * 1.321701e-02 a.u. (Max) * Info * Time : 2.99 sec Optimization Step 59 ====================== * 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 -0.783611100047 -0.020786583895 -0.699466687230 C -1.158562589303 0.119399702293 0.622921190431 O -0.534688236234 -0.473439793339 1.594066871123 H -0.315747753966 -0.951978411588 -1.021241733355 H -1.307233732710 0.559945866397 -1.462216669023 H -1.915696392837 0.862620593200 0.923532456511 H 0.470027127901 -0.493995687891 1.324191381102 C 1.151938660048 0.704438157985 -0.320209749282 O 1.590757965291 -0.058813482710 0.575081814469 H 1.421021116152 0.534420424017 -1.382748828963 H 0.895896111787 1.764365758080 -0.098728816506 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006478002398 0.002343985137 -0.000237493123 C 0.000932582230 -0.000725710086 0.002781031291 O 0.010968549389 0.000523460077 -0.005558614210 H -0.000097242920 -0.000104813946 0.000307045213 H 0.000566319797 0.000351044347 0.000188290007 H 0.000012025984 -0.000154309122 0.000158049431 H -0.006631420279 0.002123699181 0.001129481390 C -0.008175260926 -0.001718012385 -0.002417901981 O -0.004713021966 -0.002650364359 0.003749045382 H 0.000645220043 -0.000054244312 0.000173202519 H 0.000024738228 0.000045922172 -0.000227222673 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1138745535 a.u. * Info * Gradient : 5.861742e-03 a.u. (RMS) * Info * 1.230777e-02 a.u. (Max) * Info * Time : 3.01 sec Optimization Step 60 ====================== * 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 -0.783829213238 -0.020866385632 -0.699462163251 C -1.158591511026 0.119422185962 0.622834497274 O -0.534953546399 -0.473453914992 1.594202328155 H -0.315714378770 -0.951935032338 -1.021360803035 H -1.307461900088 0.559801994649 -1.462288533762 H -1.915699575531 0.862687508188 0.923466375779 H 0.472458306506 -0.494801731295 1.323772869793 C 1.152211297611 0.704500328111 -0.320132905347 O 1.590879253864 -0.058750441397 0.574990708876 H 1.420771100881 0.534442471338 -1.382809135091 H 0.895892725393 1.764345748860 -0.098632220347 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006316451256 0.002340298265 -0.000029434202 C 0.000775387484 -0.000599238091 0.002338013551 O 0.009840286792 0.000556041468 -0.005050957868 H -0.000067701409 -0.000111169844 0.000287764957 H 0.000558800463 0.000354826236 0.000175048203 H 0.000006880502 -0.000176246588 0.000175011134 H -0.005431819909 0.001853674370 0.000957803494 C -0.007820227068 -0.001920204427 -0.002093902012 O -0.004754960214 -0.002308866860 0.003390712158 H 0.000589660987 -0.000057415566 0.000133556461 H -0.000004170893 0.000048772272 -0.000238281438 *** Time spent in gradient calculation: 1.47 sec *** * Info * Energy : -268.1139241663 a.u. * Info * Gradient : 5.377023e-03 a.u. (RMS) * Info * 1.107486e-02 a.u. (Max) * Info * Time : 3.20 sec Optimization Step 61 ====================== * 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 -0.784190237945 -0.021002217809 -0.699468530002 C -1.158630614574 0.119452316436 0.622716694631 O -0.535346922412 -0.473479491494 1.594406795720 H -0.315679889591 -0.951858029336 -1.021547871328 H -1.307846049000 0.559555261057 -1.462400067351 H -1.915698057027 0.862817084039 0.923340228832 H 0.475617327327 -0.495953389188 1.323204004728 C 1.152651708170 0.704619833811 -0.320023529231 O 1.591088046341 -0.058660616514 0.574853710012 H 1.420392877526 0.534482436185 -1.382884200472 H 0.895909941302 1.764313327500 -0.098458256105 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006107563836 0.002337359681 0.000235272829 C 0.000588423381 -0.000445219124 0.001768222606 O 0.008359492792 0.000601992831 -0.004381705310 H -0.000033380489 -0.000113623216 0.000262345449 H 0.000551292989 0.000355159700 0.000157501128 H -0.000006883408 -0.000198727541 0.000195991282 H -0.003874353236 0.001493246975 0.000731342794 C -0.007351782219 -0.002171884443 -0.001686929800 O -0.004802787641 -0.001858801260 0.002923250259 H 0.000509910249 -0.000061474638 0.000093621388 H -0.000041029602 0.000042218381 -0.000253112966 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1139826170 a.u. * Info * Gradient : 4.780117e-03 a.u. (RMS) * Info * 9.457423e-03 a.u. (Max) * Info * Time : 3.06 sec Optimization Step 62 ====================== * 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 -0.784828181473 -0.021251405307 -0.699509937801 C -1.158683029037 0.119491263592 0.622565070059 O -0.535933383740 -0.473530737532 1.594721056409 H -0.315657331646 -0.951720692185 -1.021852970817 H -1.308542781338 0.559110271003 -1.462577421984 H -1.915665946414 0.863077462194 0.923083976405 H 0.479199409778 -0.497553447404 1.322502745505 C 1.153403943807 0.704866329154 -0.319867942869 O 1.591473705585 -0.058535531150 0.574643054015 H 1.419821931822 0.534561944951 -1.382981828552 H 0.895990923390 1.764277278331 -0.098119385426 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.005874254322 0.002343420595 0.000525269291 C 0.000413673947 -0.000290949372 0.001139191517 O 0.006573195816 0.000663705660 -0.003578262300 H -0.000002121492 -0.000107197179 0.000230416720 H 0.000546760617 0.000345559874 0.000134418882 H -0.000034789342 -0.000214464484 0.000214490788 H -0.002041892659 0.001059978957 0.000446044057 C -0.006804495352 -0.002434209604 -0.001253241269 O -0.004839084211 -0.001333852167 0.002390355442 H 0.000402223396 -0.000068073117 0.000066913235 H -0.000083156905 0.000016129335 -0.000269407795 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1140461376 a.u. * Info * Gradient : 4.148635e-03 a.u. (RMS) * Info * 7.513413e-03 a.u. (Max) * Info * Time : 3.33 sec Optimization Step 63 ====================== * 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 -0.785956322381 -0.021710493748 -0.699629423318 C -1.158758820399 0.119542627577 0.622383108570 O -0.536754502644 -0.473632777216 1.595184733563 H -0.315654008605 -0.951494926132 -1.022330081623 H -1.309809560779 0.558345318351 -1.462837683621 H -1.915525337494 0.863562868310 0.922604050255 H 0.481850922803 -0.499574501328 1.321918243238 C 1.154684693149 0.705352646204 -0.319647073787 O 1.592176212076 -0.058372925571 0.574322807328 H 1.419034192444 0.534728287097 -1.383138335707 H 0.896220568864 1.764298499616 -0.097476338328 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.005716283372 0.002382331794 0.000733615429 C 0.000351090070 -0.000207129241 0.000702690626 O 0.004837478300 0.000732893535 -0.002827171026 H 0.000009486434 -0.000094096894 0.000193987629 H 0.000547922596 0.000319730945 0.000104439094 H -0.000071824345 -0.000215683859 0.000211444864 H -0.000360110700 0.000673821727 0.000126703913 C -0.006363263811 -0.002598312937 -0.000968213843 O -0.004828796322 -0.000903262570 0.001982156008 H 0.000285713707 -0.000081683078 0.000064228492 H -0.000120537584 -0.000028563287 -0.000277575482 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1141132763 a.u. * Info * Gradient : 3.681200e-03 a.u. (RMS) * Info * 6.941167e-03 a.u. (Max) * Info * Time : 3.05 sec Optimization Step 64 ====================== * 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 -0.787761680208 -0.022469959948 -0.699845589621 C -1.158894788119 0.119625202760 0.622132535739 O -0.537776852165 -0.473809260077 1.595808704209 H -0.315609282698 -0.951158496428 -1.022966755583 H -1.311850248370 0.557235166300 -1.463139207099 H -1.915178091934 0.864308753557 0.921915576672 H 0.481881209133 -0.501956478564 1.322015600503 C 1.156678774321 0.706147025381 -0.319314492756 O 1.593291925843 -0.058163584653 0.573848624326 H 1.418095425425 0.535050659523 -1.383413212031 H 0.896668874986 1.764475630517 -0.096449877675 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.005768686883 0.002482814453 0.000772423895 C 0.000457182971 -0.000238917756 0.000690650111 O 0.003630946817 0.000787810760 -0.002369288519 H -0.000008109063 -0.000092143057 0.000156713658 H 0.000551728216 0.000284173456 0.000070094355 H -0.000095978760 -0.000206848850 0.000174053528 H 0.000685204360 0.000488008911 -0.000170820304 C -0.006269720331 -0.002601662432 -0.000973493547 O -0.004776418974 -0.000756184907 0.001898815974 H 0.000202503286 -0.000103536278 0.000067423046 H -0.000143039011 -0.000063081702 -0.000270475430 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1141968409 a.u. * Info * Gradient : 3.511193e-03 a.u. (RMS) * Info * 6.857531e-03 a.u. (Max) * Info * Time : 3.05 sec Optimization Step 65 ====================== * 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 -0.790372713533 -0.023584318316 -0.700136316858 C -1.159136147416 0.119766428701 0.621720175420 O -0.539041538924 -0.474066965410 1.596632804584 H -0.315425151540 -0.950641193478 -1.023749430985 H -1.314734319548 0.555792741732 -1.463456091460 H -1.914636158603 0.865303110667 0.921104412602 H 0.479667673812 -0.505110348002 1.323032129528 C 1.159536195592 0.707251383130 -0.318798641803 O 1.594857657370 -0.057864027279 0.573157022672 H 1.416949246550 0.535573203137 -1.383800577782 H 0.897342370256 1.764798416842 -0.095032787334 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006022203260 0.002640806839 0.000727574833 C 0.000657413270 -0.000332569407 0.000917943529 O 0.002780505318 0.000827056436 -0.002105516098 H -0.000046765165 -0.000101054484 0.000118318586 H 0.000556607791 0.000247693215 0.000035206247 H -0.000110342874 -0.000191039011 0.000121061757 H 0.001360088114 0.000437156369 -0.000449367623 C -0.006457669124 -0.002556177678 -0.001146216775 O -0.004750360746 -0.000780938704 0.002016159093 H 0.000146004663 -0.000125172204 0.000070300856 H -0.000155031272 -0.000084466580 -0.000259774133 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1143159696 a.u. * Info * Gradient : 3.537329e-03 a.u. (RMS) * Info * 7.039130e-03 a.u. (Max) * Info * Time : 3.28 sec Optimization Step 66 ====================== * 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 -0.794042693838 -0.025170152124 -0.700442775537 C -1.159646942906 0.120041667947 0.620910498503 O -0.540279140200 -0.474410895635 1.597602940330 H -0.314699144488 -0.949792499860 -1.024353890813 H -1.318489159679 0.554269581913 -1.463571945052 H -1.913880971540 0.866385598237 0.920624822127 H 0.472228057884 -0.509429951871 1.326774178584 C 1.163510734973 0.708623696384 -0.317923191515 O 1.596874885241 -0.057405810470 0.572131581756 H 1.415831219031 0.536409537520 -1.384295924989 H 0.898241224178 1.765323705894 -0.093310453402 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006728732512 0.002893281822 0.000559795858 C 0.000895376239 -0.000480765167 0.001465843975 O 0.003572783830 0.000775474007 -0.002543833910 H -0.000107768195 -0.000151886275 0.000106888765 H 0.000565389921 0.000243221012 0.000040162560 H -0.000090310390 -0.000166585910 0.000086605494 H 0.000622080557 0.000752518842 -0.000418534712 C -0.007322227647 -0.002533359967 -0.001544333142 O -0.004930286847 -0.001163817550 0.002501380711 H 0.000202889658 -0.000124886409 0.000056341967 H -0.000133301430 -0.000060071619 -0.000265493767 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1144967299 a.u. * Info * Gradient : 3.966522e-03 a.u. (RMS) * Info * 7.900500e-03 a.u. (Max) * Info * Time : 3.20 sec Optimization Step 67 ====================== * 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 -0.799420587577 -0.027460976842 -0.700881870305 C -1.160360413645 0.120410375145 0.619773013276 O -0.542352309240 -0.474857982194 1.599085894184 H -0.313572519529 -0.948350077809 -1.025280714664 H -1.323758687099 0.551996011703 -1.463956378613 H -1.913066476212 0.867847922945 0.919834324223 H 0.465818215953 -0.516407868166 1.330721166891 C 1.169328849162 0.710643382853 -0.316686987444 O 1.599800985896 -0.056733949102 0.570656860121 H 1.414017747056 0.537474055630 -1.384799731501 H 0.899512099872 1.765885985650 -0.090725058541 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.007362691991 0.003150621906 0.000569062416 C 0.001105340247 -0.000554245124 0.001623039294 O 0.003206294334 0.000778447080 -0.002456617043 H -0.000162422033 -0.000146770135 0.000094297705 H 0.000595886614 0.000231295855 0.000028966003 H -0.000102794839 -0.000139766632 0.000062384141 H 0.001072465491 0.000774498826 -0.000593790647 C -0.007902899173 -0.002682676829 -0.001736924476 O -0.005194435588 -0.001192319627 0.002639827468 H 0.000164961651 -0.000138587528 0.000096620656 H -0.000141854517 -0.000095150778 -0.000283201671 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1147765292 a.u. * Info * Gradient : 4.224968e-03 a.u. (RMS) * Info * 8.524639e-03 a.u. (Max) * Info * Time : 3.47 sec Optimization Step 68 ====================== * 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 -0.807037671537 -0.030703820733 -0.701356895110 C -1.161577730327 0.121008577589 0.617905734587 O -0.544711606902 -0.475412876531 1.600951699727 H -0.311331223566 -0.946155580334 -1.026040536795 H -1.330760601070 0.549380947367 -1.464201817581 H -1.912021188128 0.869335845233 0.919457813004 H 0.453539855250 -0.526659907612 1.338417238301 C 1.177513278777 0.713274685737 -0.314752235050 O 1.603680187023 -0.055743207170 0.568538265584 H 1.411972897343 0.539021888436 -1.385558757853 H 0.901146103989 1.766776265253 -0.087363248785 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.008369408723 0.003577519198 0.000667288313 C 0.001201973818 -0.000530238348 0.001746691206 O 0.004900411286 0.000625527356 -0.003086160600 H -0.000165568765 -0.000243085417 0.000096623311 H 0.000643258003 0.000275801203 0.000063501848 H -0.000028131384 -0.000161598545 0.000063078778 H -0.000125030192 0.001095961815 -0.000271826427 C -0.009014410482 -0.003122862581 -0.001782087460 O -0.005838845662 -0.001336427040 0.002862351930 H 0.000228359169 -0.000156033342 0.000006401246 H -0.000164270098 -0.000036858851 -0.000325832418 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1152050746 a.u. * Info * Gradient : 4.883913e-03 a.u. (RMS) * Info * 9.705035e-03 a.u. (Max) * Info * Time : 3.44 sec Optimization Step 69 ====================== * 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 -0.817915674385 -0.035271581746 -0.702698276853 C -1.162855264171 0.121295597710 0.616775086946 O -0.549973505783 -0.475961101253 1.603875253252 H -0.310274362638 -0.943258516926 -1.028199674475 H -1.341744152447 0.543873214522 -1.465952220704 H -1.911902047165 0.872140884672 0.917103706569 H 0.456387226014 -0.539639034046 1.337461949698 C 1.188993121536 0.718046030738 -0.313112262415 O 1.609814315997 -0.054958830660 0.566285385575 H 1.409647985711 0.541355633660 -1.385512479597 H 0.904734989754 1.767627319149 -0.081448057289 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.008105640011 0.003506018588 0.000584345214 C 0.001852742052 -0.000729678918 0.001441783491 O -0.002780952742 0.001255589506 -0.000362475392 H -0.000216932726 0.000091304340 0.000137452541 H 0.000752930416 0.000183004920 -0.000048893756 H -0.000321717715 0.000027461442 0.000030143117 H 0.006812490965 -0.000264171663 -0.002091850545 C -0.008212986368 -0.002704431632 -0.002220927530 O -0.005535554338 -0.000695990188 0.002452038198 H -0.000218593466 -0.000253241663 0.000438300500 H -0.000242602914 -0.000425509141 -0.000318824380 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -268.1157492404 a.u. * Info * Gradient : 4.889161e-03 a.u. (RMS) * Info * 8.927464e-03 a.u. (Max) * Info * Time : 3.25 sec Optimization Step 70 ====================== * 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 -0.825694304226 -0.038669426491 -0.702859764994 C -1.164312258615 0.122075560776 0.614374594316 O -0.551624995797 -0.476513260766 1.605571794377 H -0.307267693123 -0.940399415902 -1.028752978193 H -1.348137238921 0.542115739627 -1.465681457306 H -1.910870468068 0.872852109843 0.917589765688 H 0.437588043082 -0.551055127603 1.349074711594 C 1.197332845175 0.720284131141 -0.310779128537 O 1.613459554089 -0.053757303905 0.563961456181 H 1.407708918002 0.543092849274 -1.386256626145 H 0.906346072799 1.768610579183 -0.078370575721 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.009277569455 0.003931037184 0.001008607708 C 0.001701145429 -0.000444713423 0.001218284001 O 0.003053953395 0.000639826019 -0.002264438810 H -0.000162304119 -0.000048930335 0.000137979443 H 0.000808716097 0.000302773588 0.000025876113 H -0.000094916432 -0.000089053479 0.000059955060 H 0.002035734497 0.000692928562 -0.000701076455 C -0.009576972260 -0.003769276467 -0.001723012506 O -0.006704256372 -0.000768782017 0.002457137663 H -0.000043584771 -0.000238998933 0.000201562302 H -0.000284994505 -0.000217104742 -0.000387725222 *** Time spent in gradient calculation: 1.43 sec *** * Info * Energy : -268.1163506116 a.u. * Info * Gradient : 5.123585e-03 a.u. (RMS) * Info * 1.043526e-02 a.u. (Max) * Info * Time : 3.30 sec Optimization Step 71 ====================== * 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 -0.841005943896 -0.045275712593 -0.703985921329 C -1.167124651737 0.122938105403 0.611345621718 O -0.556240647068 -0.477246461127 1.608842062583 H -0.304581489858 -0.936231268780 -1.030707325507 H -1.362972741276 0.536571677018 -1.466078855678 H -1.910106199337 0.874739705739 0.917180714998 H 0.414415848797 -0.570094621925 1.361677181543 C 1.213541232223 0.725890905473 -0.307390215319 O 1.621411303375 -0.052225873459 0.560296885443 H 1.406551078311 0.547464595001 -1.387103042088 H 0.911503223687 1.770886879125 -0.071260170621 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.010072761031 0.004355380721 0.001128711776 C 0.001860742712 -0.000192208732 0.001211381834 O 0.009127449619 -0.000282171599 -0.003916845184 H -0.000012567121 -0.000207653319 0.000130929821 H 0.000890533472 0.000391714439 0.000065560118 H 0.000118443054 -0.000154232085 0.000031092066 H -0.003508037495 0.001698622855 0.000782700925 C -0.010638199122 -0.004331788822 -0.001475504804 O -0.007488999864 -0.000905194333 0.002554640162 H -0.000000444367 -0.000313482993 -0.000068721052 H -0.000380018811 -0.000068583946 -0.000425794981 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -268.1173322678 a.u. * Info * Gradient : 6.326232e-03 a.u. (RMS) * Info * 1.158071e-02 a.u. (Max) * Info * Time : 3.53 sec Optimization Step 72 ====================== * 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 -0.857903943881 -0.052401790190 -0.704974725350 C -1.170236572703 0.123832293976 0.607718122712 O -0.561727227623 -0.477530612743 1.612432122385 H -0.301794516319 -0.930523675282 -1.031845981283 H -1.378804711963 0.530676915750 -1.466560711895 H -1.910186298134 0.876543685360 0.916754251505 H 0.403005583828 -0.591389948942 1.371641410714 C 1.231296251338 0.731883496385 -0.303350349289 O 1.629950919955 -0.050460818796 0.556045211821 H 1.405579338283 0.551266409887 -1.386161125237 H 0.917315599837 1.772515228200 -0.063425427015 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.009871063977 0.004312060592 0.002344588890 C 0.001760610653 0.000328513888 -0.001363030008 O 0.008547008213 -0.000656603713 -0.003009283598 H 0.000100170501 0.000100953077 0.000326875449 H 0.001013916704 0.000513070824 0.000134288849 H 0.000178064039 -0.000160232586 0.000153750915 H -0.002110672697 0.001276855052 0.001004068879 C -0.009692634595 -0.006007188753 0.000597664830 O -0.008817860359 0.001042249750 0.000239472340 H -0.000248471347 -0.000480728527 0.000145990559 H -0.000545075316 -0.000272465594 -0.000565849130 *** Time spent in gradient calculation: 1.43 sec *** * Info * Energy : -268.1184253901 a.u. * Info * Gradient : 6.237993e-03 a.u. (RMS) * Info * 1.141887e-02 a.u. (Max) * Info * Time : 3.46 sec Optimization Step 73 ====================== * 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 -0.877345334870 -0.061416516654 -0.708146994926 C -1.174311665425 0.123904282984 0.608222833995 O -0.570785440686 -0.477362265683 1.616293206422 H -0.307380067232 -0.928621357160 -1.041141782706 H -1.404327989645 0.519163071326 -1.467644146498 H -1.912743046945 0.879644749990 0.914393832416 H 0.405417713971 -0.609593533196 1.365795866161 C 1.251339783039 0.741509033552 -0.302436008670 O 1.642317862405 -0.050643826370 0.554098599380 H 1.412400819076 0.565892860355 -1.387863459303 H 0.931710186480 1.777804090455 -0.051557830300 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.008892958107 0.003149299069 0.000120158770 C 0.002466180620 0.000559724918 0.001823520571 O -0.005322378428 0.001206351041 0.000634674021 H 0.000191094126 0.000217508753 -0.000122271350 H 0.000946456987 0.000367148674 -0.000127021078 H -0.000001570797 -0.000008736570 -0.000008115819 H 0.009592712036 -0.001160375458 -0.002285397223 C -0.009388222120 -0.002887960492 -0.003561860750 O -0.006237586749 -0.001357090364 0.003934242355 H -0.000607960227 -0.000006722054 -0.000038009336 H -0.000488245051 -0.000077026637 -0.000359006509 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -268.1195970369 a.u. * Info * Gradient : 5.990876e-03 a.u. (RMS) * Info * 1.044825e-02 a.u. (Max) * Info * Time : 3.48 sec Optimization Step 74 ====================== * 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 -0.891188845250 -0.067205298328 -0.708710670755 C -1.177896351260 0.123930908077 0.605595104050 O -0.574062495480 -0.477707167228 1.618420723302 H -0.309555843143 -0.926423869146 -1.042979907224 H -1.420395931868 0.513062669691 -1.466720376472 H -1.913882603645 0.879720126858 0.914293274230 H 0.374830043922 -0.620989303537 1.378186369671 C 1.266405978497 0.746409976922 -0.298900289156 O 1.649751983809 -0.049348654806 0.550638269349 H 1.416298984977 0.570540868508 -1.387180954387 H 0.938379223018 1.779839382642 -0.044685714907 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.009185589633 0.003561384468 0.000491157169 C 0.002929489095 0.000546686087 0.001546939783 O 0.009406962756 -0.001649642157 -0.003229872022 H 0.000225742608 0.000025111810 -0.000105291351 H 0.000929783304 0.000387594684 -0.000058093301 H 0.000263815515 -0.000008238640 -0.000086854808 H -0.004964371109 0.002086244875 0.001259769617 C -0.009704010144 -0.003811901352 -0.002064562473 O -0.007243050083 -0.000826886749 0.002860886538 H -0.000449097112 -0.000214554400 -0.000224846285 H -0.000536680346 -0.000097053394 -0.000384643080 *** Time spent in gradient calculation: 1.47 sec *** * Info * Energy : -268.1205866779 a.u. * Info * Gradient : 6.156999e-03 a.u. (RMS) * Info * 1.062830e-02 a.u. (Max) * Info * Time : 3.45 sec Optimization Step 75 ====================== * 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 -0.907059164296 -0.073706668015 -0.709792554616 C -1.182629810045 0.123504202958 0.603744081553 O -0.579820488262 -0.476742617028 1.620947198940 H -0.312798391431 -0.924229807816 -1.044283919446 H -1.439128235857 0.505227964082 -1.466614319949 H -1.918033296497 0.879088947286 0.914478791601 H 0.376590153383 -0.639150614809 1.378211198635 C 1.283364671246 0.752995760334 -0.295858063405 O 1.658949833798 -0.048720757485 0.547487604081 H 1.422813081164 0.576969569047 -1.385413158528 H 0.947346994261 1.782396635426 -0.036225309222 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.008056635143 0.003288739132 0.001044118522 C 0.002807415927 0.000808744359 -0.000150583808 O -0.000486399042 -0.000023859657 -0.000210455950 H 0.000346987152 0.000089769498 0.000034670043 H 0.000945806910 0.000445262181 0.000011442319 H 0.000184094179 0.000031881285 0.000035406919 H 0.004990030407 -0.000332472176 -0.000771336208 C -0.008028164290 -0.004053517340 -0.000960915777 O -0.007438063133 0.000410199008 0.001382051315 H -0.000652565119 -0.000420672905 0.000007494625 H -0.000692764220 -0.000245861434 -0.000417780138 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -268.1215563587 a.u. * Info * Gradient : 4.796272e-03 a.u. (RMS) * Info * 9.044655e-03 a.u. (Max) * Info * Time : 3.38 sec Optimization Step 76 ====================== * 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 -0.923440168894 -0.080642611241 -0.710980457420 C -1.188018296590 0.122859105158 0.602191062733 O -0.584629464890 -0.476306078471 1.623126367400 H -0.317235626469 -0.921919056137 -1.047661883277 H -1.459427919069 0.496444068942 -1.466443485589 H -1.922898682707 0.877419523698 0.914429918573 H 0.352963403233 -0.652940414072 1.384340162255 C 1.300956577082 0.759740276679 -0.292993133436 O 1.668966785420 -0.048261566911 0.544472174357 H 1.430406305692 0.586578977242 -1.385061315495 H 0.958355056269 1.785880121865 -0.026989198306 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.007651221159 0.003001847451 0.000583502269 C 0.003175126269 0.000993868962 0.000457749020 O 0.008707484596 -0.002280506776 -0.002541377934 H 0.000349162914 0.000125516912 0.000004660673 H 0.000924633855 0.000436953576 -0.000055558468 H 0.000327957177 0.000026132919 -0.000073363423 H -0.004639483847 0.001952315486 0.001574948710 C -0.007866055059 -0.003500118146 -0.001343526032 O -0.007182618208 -0.000192000830 0.001939039268 H -0.000685570139 -0.000406670068 -0.000170371888 H -0.000762883425 -0.000168278798 -0.000366575054 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1225014119 a.u. * Info * Gradient : 5.464719e-03 a.u. (RMS) * Info * 9.353053e-03 a.u. (Max) * Info * Time : 3.18 sec Optimization Step 77 ====================== * 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 -0.938088029627 -0.086652728277 -0.711894214964 C -1.193499941609 0.121966015862 0.600924302855 O -0.590096992156 -0.474866599661 1.625291263330 H -0.322014229759 -0.920197314289 -1.050496982670 H -1.478952731645 0.487880867558 -1.465724937619 H -1.929121999550 0.875194883385 0.914810782722 H 0.354165905004 -0.669007698509 1.382684259267 C 1.316918337352 0.765826683648 -0.290354843362 O 1.678328291125 -0.047925186984 0.541631602324 H 1.439012719576 0.595847907861 -1.383819887701 H 0.969379417824 1.788753976276 -0.018284846079 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006666699462 0.002627438756 0.000918883485 C 0.003000716516 0.001331811679 -0.000603809937 O -0.000943627804 -0.000383060733 0.000264629196 H 0.000427938483 0.000146751214 -0.000024541404 H 0.000886969534 0.000436891136 -0.000011091951 H 0.000242459420 0.000049767269 0.000028460296 H 0.004908822163 -0.000575679151 -0.000520353795 C -0.006437833840 -0.003827438415 -0.000682583828 O -0.007094375475 0.000785322435 0.001079825404 H -0.000850408782 -0.000360226618 -0.000067162981 H -0.000808279895 -0.000244843372 -0.000375420614 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1233209284 a.u. * Info * Gradient : 4.272233e-03 a.u. (RMS) * Info * 7.520699e-03 a.u. (Max) * Info * Time : 3.20 sec Optimization Step 78 ====================== * 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 -0.952568241674 -0.092599713480 -0.712784572784 C -1.199898377706 0.120402890270 0.600130423908 O -0.594472625832 -0.473617277300 1.626735719921 H -0.328641306391 -0.919770137654 -1.053213654789 H -1.499010313984 0.478693308678 -1.465041468109 H -1.936323201838 0.871784757587 0.915403921279 H 0.334182385944 -0.681005575434 1.383903007838 C 1.332813365725 0.772107854254 -0.287881131938 O 1.688230982497 -0.047941429434 0.538951321917 H 1.450226757316 0.606668623270 -1.383079516926 H 0.981883136010 1.792501532329 -0.009199038456 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.006270864197 0.002384635845 0.000287424506 C 0.003349009378 0.001212353174 0.000278766248 O 0.005942293955 -0.002163836960 -0.001653889928 H 0.000353201210 0.000074029390 -0.000043439640 H 0.000817893338 0.000407605852 -0.000043358063 H 0.000290074883 0.000087891728 -0.000019460790 H -0.002653358015 0.001405195136 0.001204009984 C -0.006447556673 -0.003007058991 -0.001388882323 O -0.006418875994 0.000034183256 0.001844969793 H -0.000762773981 -0.000294556247 -0.000152705120 H -0.000746932408 -0.000153000303 -0.000305022368 *** Time spent in gradient calculation: 1.43 sec *** * Info * Energy : -268.1241191658 a.u. * Info * Gradient : 4.375824e-03 a.u. (RMS) * Info * 7.248613e-03 a.u. (Max) * Info * Time : 3.23 sec Optimization Step 79 ====================== * 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 -0.967799381684 -0.098627808682 -0.713397460944 C -1.207699830503 0.118385371204 0.599459183124 O -0.599625453390 -0.471157446768 1.628269550768 H -0.336084594823 -0.919588560310 -1.055184969261 H -1.521203684464 0.467853682454 -1.464133248968 H -1.945892819530 0.867224498259 0.916388286834 H 0.327994053137 -0.696600693173 1.379375734402 C 1.349817630415 0.778786764312 -0.285037759946 O 1.699140664433 -0.048106005608 0.535923680069 H 1.464367212847 0.618808768534 -1.381551570017 H 0.996385737156 1.796482330976 0.000752912503 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.005590508027 0.002116541393 0.000179013229 C 0.003257170620 0.001158005021 0.000244332780 O 0.000692016275 -0.000861061816 -0.000280876899 H 0.000286215882 -0.000005344516 -0.000037405484 H 0.000734156028 0.000374497360 -0.000024479376 H 0.000256269291 0.000106529293 0.000021467348 H 0.002160962769 -0.000030861112 -0.000092719619 C -0.005873886603 -0.002710885893 -0.001371934901 O -0.005786874931 0.000197078989 0.001764743137 H -0.000681322426 -0.000223877779 -0.000105013549 H -0.000625195849 -0.000130939200 -0.000292352862 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1249124640 a.u. * Info * Gradient : 3.516043e-03 a.u. (RMS) * Info * 6.613142e-03 a.u. (Max) * Info * Time : 3.10 sec Optimization Step 80 ====================== * 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 -0.984934530148 -0.105294635132 -0.713843392635 C -1.217477336369 0.115486491562 0.598530523281 O -0.604778587608 -0.468504197797 1.629598359286 H -0.344071735894 -0.918906663498 -1.056562989430 H -1.546227833471 0.455129290677 -1.463195210910 H -1.957725477148 0.860991583011 0.917474828927 H 0.310293479023 -0.712624606760 1.376304070761 C 1.369221648025 0.786333598889 -0.281385006734 O 1.711660018930 -0.048436382266 0.532127796476 H 1.481422122900 0.631787467584 -1.379351345288 H 1.012947737446 1.800993870767 0.012201757168 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.005023369188 0.001977356646 0.000073121735 C 0.003225000854 0.000931164565 0.000265153139 O 0.003595465252 -0.001714451232 -0.001027751688 H 0.000173375891 -0.000053308092 0.000043126128 H 0.000639552159 0.000330967194 -0.000023666611 H 0.000305931395 0.000145445530 -0.000010532258 H -0.001195109754 0.000875727696 0.000638586095 C -0.005553945257 -0.002247729005 -0.001098239747 O -0.005194875306 0.000239552257 0.001479585092 H -0.000496551426 -0.000346148767 -0.000060802964 H -0.000492656845 -0.000140541735 -0.000277161667 *** Time spent in gradient calculation: 1.44 sec *** * Info * Energy : -268.1257360727 a.u. * Info * Gradient : 3.407607e-03 a.u. (RMS) * Info * 6.091365e-03 a.u. (Max) * Info * Time : 3.33 sec Optimization Step 81 ====================== * 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 -1.001527787248 -0.111702538044 -0.714172555916 C -1.227946094988 0.112382420377 0.597913937601 O -0.609931137645 -0.464989272474 1.630924590461 H -0.350952817286 -0.917241686617 -1.058118412956 H -1.571388199421 0.441760535030 -1.462181555990 H -1.971392629191 0.853651752118 0.918579344671 H 0.299595834927 -0.728511608906 1.370577092087 C 1.388200107673 0.793765880656 -0.277836639709 O 1.724368823105 -0.049137178394 0.528373789602 H 1.499188454420 0.646572324111 -1.377259191120 H 1.030373868642 1.805623079570 0.024160395113 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.004423534414 0.001730981425 -0.000002130889 C 0.002908475421 0.000877715904 0.000217954166 O 0.000770023897 -0.000896543487 -0.000141721430 H 0.000115286324 -0.000071481061 0.000067935858 H 0.000543692455 0.000287568001 -0.000016255363 H 0.000323908467 0.000166402031 -0.000027951875 H 0.001328940525 -0.000044551329 -0.000180251748 C -0.005215364016 -0.001884825355 -0.001085330501 O -0.004457431060 0.000232620545 0.001487693556 H -0.000354767420 -0.000318969830 -0.000054090768 H -0.000340022542 -0.000078132054 -0.000268314732 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1264704009 a.u. * Info * Gradient : 2.861726e-03 a.u. (RMS) * Info * 5.650711e-03 a.u. (Max) * Info * Time : 3.35 sec Optimization Step 82 ====================== * 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 -1.018758330385 -0.118417368365 -0.714370188627 C -1.239274535341 0.108835158659 0.596959814780 O -0.615065127520 -0.461437943793 1.632211330937 H -0.356574094991 -0.913804044138 -1.060254845488 H -1.596807957309 0.428289658292 -1.461012354570 H -1.987346100655 0.844024825579 0.919974273823 H 0.283487032998 -0.742946083798 1.368497728235 C 1.408448993437 0.801407339568 -0.273642701841 O 1.737480858474 -0.049963499177 0.523891622225 H 1.516400624640 0.661412576327 -1.374722310401 H 1.046971852725 1.809527461164 0.037135725442 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.003782809531 0.001491067527 0.000205235851 C 0.002620704534 0.000990727489 -0.000235908787 O 0.002781280540 -0.001633032915 -0.000585550494 H 0.000110242563 -0.000058411439 0.000043320248 H 0.000497859617 0.000269835071 -0.000013340523 H 0.000315068401 0.000164863019 -0.000008762181 H -0.000808096054 0.000532555919 0.000485451909 C -0.004335637061 -0.001948192745 -0.000410493556 O -0.004216729083 0.000751071109 0.000811012481 H -0.000359049458 -0.000432996551 -0.000027079735 H -0.000343890295 -0.000125399226 -0.000267322349 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1271524840 a.u. * Info * Gradient : 2.682427e-03 a.u. (RMS) * Info * 4.770923e-03 a.u. (Max) * Info * Time : 3.45 sec Optimization Step 83 ====================== * 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 -1.034690464898 -0.124600271572 -0.714672015775 C -1.250883867904 0.104799597600 0.597058954768 O -0.620139980967 -0.457046057271 1.633179264893 H -0.362793442198 -0.911228734520 -1.062405226487 H -1.622125656368 0.414115210093 -1.459793508019 H -2.004164660504 0.834051412693 0.921165187722 H 0.272420787225 -0.754228144191 1.362120259671 C 1.427142957792 0.808959341405 -0.270293747085 O 1.750667232390 -0.051564529050 0.520046073015 H 1.536136285247 0.680585795123 -1.372899146662 H 1.065129538001 1.813981502271 0.050829518771 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.003345334311 0.001182997297 -0.000392629882 C 0.002548461555 0.000753786979 0.000726756758 O 0.000526910955 -0.000767093463 -0.000168785684 H 0.000056165171 -0.000088738933 -0.000000381625 H 0.000411705043 0.000224875048 -0.000032308631 H 0.000281639444 0.000202355315 -0.000023101059 H 0.000824298880 -0.000139172698 -0.000248189463 C -0.004432261618 -0.001051022255 -0.001692425806 O -0.003088345226 -0.000250958256 0.002128342391 H -0.000268182719 -0.000119960254 -0.000097270524 H -0.000168473866 0.000049664127 -0.000203303038 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1277348796 a.u. * Info * Gradient : 2.340482e-03 a.u. (RMS) * Info * 4.859413e-03 a.u. (Max) * Info * Time : 3.26 sec Optimization Step 84 ====================== * 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 -1.051324184133 -0.131121295084 -0.714359396404 C -1.262886632627 0.100683761287 0.595637060188 O -0.625031751602 -0.452832535456 1.634536398293 H -0.365647351851 -0.905249056967 -1.063396840657 H -1.646179778179 0.400626150279 -1.458505559754 H -2.022552026910 0.821675536436 0.922271424123 H 0.260060945305 -0.763958689100 1.363038711196 C 1.447880978291 0.816630480224 -0.264880946772 O 1.763132011425 -0.052764060364 0.514199263366 H 1.553216474901 0.693541769037 -1.368798907255 H 1.078008809380 1.816020940422 0.064561841277 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.002523314729 0.001078372405 0.000664281017 C 0.002140145992 0.001014528653 -0.001040534088 O 0.001666112881 -0.001327002592 -0.000165980049 H 0.000113005424 0.000011375913 0.000049869545 H 0.000418973852 0.000261412482 0.000002909417 H 0.000301827056 0.000124184676 0.000003514787 H -0.000014114646 0.000015155629 0.000337182839 C -0.002384483110 -0.002056392856 0.000876537965 O -0.003831009310 0.001846533361 -0.000520667120 H -0.000478405321 -0.000713979577 0.000073905006 H -0.000433906032 -0.000260330226 -0.000283874409 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1282557883 a.u. * Info * Gradient : 2.128354e-03 a.u. (RMS) * Info * 4.284555e-03 a.u. (Max) * Info * Time : 3.39 sec Optimization Step 85 ====================== * 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 -1.065577366101 -0.136697217689 -0.714646102930 C -1.275772806326 0.095793353801 0.596572823769 O -0.629695233597 -0.447598010281 1.634969419618 H -0.372510807717 -0.903608034556 -1.065841827600 H -1.671788212402 0.384649207394 -1.457062175335 H -2.042309250825 0.809249495235 0.923778884417 H 0.247906514110 -0.768660128704 1.355817939261 C 1.464966751175 0.823834648970 -0.261978988050 O 1.776602412875 -0.055489098610 0.510332199400 H 1.577777551893 0.720841110602 -1.367511245148 H 1.097992812327 1.820519085624 0.080653776242 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.002601671476 0.000807288324 -0.000639163812 C 0.002035373723 0.000669632292 0.001084642365 O 0.001652130746 -0.001132487136 -0.000656125027 H -0.000026974713 -0.000155417672 -0.000097146088 H 0.000276434380 0.000169581126 -0.000026165949 H 0.000227465461 0.000188959132 0.000011424817 H -0.000870487841 0.000286333106 0.000144122107 C -0.003778079340 -0.000865016050 -0.002232674050 O -0.001936497408 -0.000465549473 0.002749911886 H -0.000210010399 0.000273626201 -0.000212223120 H 0.000040440474 0.000215691613 -0.000126713237 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1287006334 a.u. * Info * Gradient : 2.150927e-03 a.u. (RMS) * Info * 4.472915e-03 a.u. (Max) * Info * Time : 3.15 sec Optimization Step 86 ====================== * 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 -1.079046185630 -0.142186809643 -0.714292967920 C -1.286480637792 0.091651288884 0.595588971567 O -0.633715666685 -0.443032454861 1.636109339127 H -0.373045682886 -0.897218414456 -1.065240599678 H -1.691549699149 0.371965943522 -1.456437085891 H -2.059609174066 0.797202357666 0.923965209068 H 0.242726845395 -0.771476630348 1.355935782289 C 1.482373315677 0.831154024104 -0.256557815227 O 1.786884296112 -0.057592744536 0.504378519088 H 1.594800916934 0.731923015103 -1.362507736420 H 1.105907228251 1.821175403259 0.093741149878 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001849174468 0.000773032300 0.000116841320 C 0.001850370807 0.000690635197 -0.000262878078 O -0.000085220943 -0.000576889879 0.000160352690 H 0.000027525069 -0.000003532427 0.000060862611 H 0.000300779075 0.000204542702 -0.000000440205 H 0.000241894362 0.000166667092 -0.000021104689 H 0.001067410602 -0.000579615907 -0.000242574554 C -0.002041424959 -0.000796484368 -0.000058632149 O -0.002508945036 0.000928169278 0.000436040653 H -0.000409288465 -0.000647396610 0.000048364436 H -0.000279626550 -0.000166697608 -0.000238536615 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1290549496 a.u. * Info * Gradient : 1.446866e-03 a.u. (RMS) * Info * 2.710431e-03 a.u. (Max) * Info * Time : 3.35 sec Optimization Step 87 ====================== * 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 -1.090632937919 -0.147101374090 -0.714167052913 C -1.297695680235 0.087170919733 0.595548164908 O -0.637371232155 -0.438044361024 1.636748738689 H -0.375567376203 -0.893185597480 -1.066491712648 H -1.711818804185 0.358006375303 -1.455343425528 H -2.078215235692 0.783886435300 0.924887449751 H 0.234097650442 -0.770234287508 1.354524295371 C 1.497150414452 0.837133276186 -0.252493125410 O 1.797435964500 -0.060346774507 0.499358182533 H 1.616634825772 0.756094442771 -1.359573579036 H 1.118919151285 1.822870068673 0.109295331208 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001708952507 0.000672058816 -0.000029932389 C 0.001560588328 0.000719879416 -0.000015885848 O 0.001517325409 -0.001203213353 -0.000405862672 H 0.000001759657 -0.000091459435 -0.000031403616 H 0.000231375357 0.000176110638 0.000000685921 H 0.000233374722 0.000134715296 0.000015076146 H -0.000756387688 0.000095752067 0.000267273354 C -0.002220375604 -0.001536147779 -0.000599456643 O -0.001923067346 0.000989642696 0.001096067055 H -0.000316801950 -0.000051075388 -0.000124387696 H -0.000026330713 0.000090216030 -0.000173351818 *** Time spent in gradient calculation: 1.47 sec *** * Info * Energy : -268.1293602823 a.u. * Info * Gradient : 1.499898e-03 a.u. (RMS) * Info * 2.765713e-03 a.u. (Max) * Info * Time : 3.37 sec Optimization Step 88 ====================== * 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 -1.102685162868 -0.152540469052 -0.713998730399 C -1.309407779607 0.082064046839 0.595589310638 O -0.641264553766 -0.432191863372 1.637646095471 H -0.376160154644 -0.887321601357 -1.066602900208 H -1.732206410325 0.342771846205 -1.454733830603 H -2.098334407242 0.769396815936 0.924800298536 H 0.230796220157 -0.764690399547 1.352682888591 C 1.513272211526 0.845042723045 -0.247096907282 O 1.807928327298 -0.064318802469 0.493055219449 H 1.640610965760 0.776209081106 -1.354069196000 H 1.126587401838 1.822989363335 0.125826041374 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001420740028 0.000532035878 -0.000283002212 C 0.001533905370 0.000538827658 0.000350236252 O -0.000085630100 -0.000616745604 -0.000008357133 H -0.000031882089 -0.000040588713 0.000006201518 H 0.000204413136 0.000161826851 -0.000010572754 H 0.000192084020 0.000195589315 -0.000019462193 H 0.000545519906 -0.000454562852 -0.000245798903 C -0.002017359071 0.000040493331 -0.000902938119 O -0.001352674888 0.000128346770 0.001345903231 H -0.000329162154 -0.000473519750 -0.000037515178 H -0.000063240084 -0.000013261950 -0.000196943047 *** Time spent in gradient calculation: 1.48 sec *** * Info * Energy : -268.1296531915 a.u. * Info * Gradient : 1.174251e-03 a.u. (RMS) * Info * 2.210582e-03 a.u. (Max) * Info * Time : 3.30 sec Optimization Step 89 ====================== * 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 -1.113903119190 -0.157783255942 -0.713527955566 C -1.321468058030 0.076747380811 0.595113763113 O -0.644645302419 -0.425687143536 1.638530294615 H -0.375440352970 -0.880474811240 -1.066684163649 H -1.751935256677 0.327114285210 -1.453855281619 H -2.120208119240 0.751981707192 0.925188177508 H 0.227284723054 -0.755370704597 1.353860659443 C 1.528688445898 0.851434195239 -0.241037296490 O 1.817840297902 -0.068298307025 0.485836831440 H 1.667707662861 0.804166780178 -1.348091608760 H 1.133965586672 1.821387706587 0.144793378051 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001127172039 0.000515295197 0.000192103250 C 0.001173083427 0.000680923395 -0.000337440647 O 0.000690237467 -0.001027959783 -0.000196982675 H -0.000022885413 -0.000082916600 -0.000021771757 H 0.000186034010 0.000173070677 0.000015502645 H 0.000211445678 0.000121443230 0.000023294604 H -0.000175423592 -0.000177624458 0.000108752494 C -0.001530651999 -0.001850879235 0.000021533382 O -0.001430463340 0.001739426456 0.000475551221 H -0.000327473256 -0.000145667008 -0.000103149698 H 0.000117545281 0.000058205780 -0.000181028162 *** Time spent in gradient calculation: 1.49 sec *** * Info * Energy : -268.1299231503 a.u. * Info * Gradient : 1.227026e-03 a.u. (RMS) * Info * 2.401898e-03 a.u. (Max) * Info * Time : 3.25 sec Optimization Step 90 ====================== * 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 -1.124806670393 -0.163436022481 -0.713463789848 C -1.333718010234 0.070645128764 0.595301546867 O -0.648060909346 -0.418073134927 1.639621243727 H -0.373496946600 -0.872747274366 -1.066647708289 H -1.772280632182 0.309163115687 -1.453562329655 H -2.143058224118 0.733670500495 0.924548342576 H 0.225942441114 -0.740990502203 1.353382469119 C 1.544261870340 0.860178535777 -0.234252502550 O 1.827594659514 -0.074378188592 0.477775221290 H 1.699430563937 0.832624805189 -1.339777503478 H 1.135973636670 1.818693549417 0.165186631638 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000951161122 0.000397420097 -0.000352534612 C 0.001229545263 0.000494125505 0.000404224793 O 0.000308603009 -0.000988184500 -0.000221816741 H -0.000049366384 -0.000059060704 0.000002025000 H 0.000154443198 0.000149937784 -0.000015313500 H 0.000186266002 0.000193713990 -0.000010948568 H -0.000209725916 -0.000135549794 -0.000015467211 C -0.001821859985 0.000358455415 -0.001029649478 O -0.000531079523 -0.000055548897 0.001536119565 H -0.000314717322 -0.000453493643 -0.000120384384 H 0.000117079561 0.000105436676 -0.000180071510 *** Time spent in gradient calculation: 1.47 sec *** * Info * Energy : -268.1301898751 a.u. * Info * Gradient : 1.042014e-03 a.u. (RMS) * Info * 2.123168e-03 a.u. (Max) * Info * Time : 3.44 sec Optimization Step 91 ====================== * 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 -1.134395823759 -0.168723202502 -0.713036008617 C -1.345606237690 0.064459636973 0.594931494030 O -0.650716416055 -0.409835091343 1.640702101033 H -0.370114662831 -0.863807264874 -1.066830408019 H -1.791279286848 0.291322992599 -1.452754143472 H -2.166919995650 0.712506121997 0.924246020725 H 0.227211930068 -0.724428428475 1.354951539414 C 1.558803848110 0.867090581198 -0.226616060855 O 1.835824222158 -0.080119410765 0.468744430333 H 1.733777731043 0.866015939447 -1.329699439068 H 1.135004599337 1.812867159145 0.186649484209 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000801255919 0.000370838285 -0.000000668578 C 0.000977597510 0.000636825206 -0.000066597827 O -0.000257814129 -0.000933453772 -0.000054311419 H -0.000063663108 -0.000092634741 -0.000034207960 H 0.000140081517 0.000163157327 0.000008253652 H 0.000160954319 0.000146579313 0.000024813915 H 0.000359473469 -0.000323172183 -0.000076520421 C -0.001374247991 -0.001218030564 -0.000144031099 O -0.000640799238 0.001476330192 0.000634441471 H -0.000353972921 -0.000301420933 -0.000126311124 H 0.000272198743 0.000086965716 -0.000169791709 *** Time spent in gradient calculation: 1.49 sec *** * Info * Energy : -268.1304408490 a.u. * Info * Gradient : 9.611445e-04 a.u. (RMS) * Info * 1.841983e-03 a.u. (Max) * Info * Time : 3.47 sec Optimization Step 92 ====================== * 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 -1.142987075379 -0.173722428617 -0.712762158351 C -1.356408106943 0.058291834209 0.594804037606 O -0.652587095684 -0.401276802677 1.641701397113 H -0.365468949431 -0.854187865609 -1.066145959507 H -1.808764350098 0.273302207598 -1.452488738685 H -2.188898988079 0.692164190596 0.923589788807 H 0.228623803736 -0.705075487660 1.356015626196 C 1.572090483227 0.874543095126 -0.218955590861 O 1.842577515555 -0.086806307919 0.459803924424 H 1.771897314186 0.899891943959 -1.317583059958 H 1.128062194232 1.805312461627 0.206562623553 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000583562371 0.000393118334 -0.000036669434 C 0.000987562545 0.000559286369 -0.000084393806 O 0.000086698768 -0.001236579444 -0.000181306766 H -0.000039680713 -0.000082168896 0.000025997018 H 0.000131096077 0.000157299262 0.000001372255 H 0.000185215471 0.000167221958 0.000007167468 H -0.000185632657 -0.000053963343 0.000098500086 C -0.001449275869 -0.000672008778 -0.000446925153 O -0.000227017020 0.000999311734 0.000950400445 H -0.000374902469 -0.000357920623 -0.000186705581 H 0.000318931475 0.000140830638 -0.000151405935 *** Time spent in gradient calculation: 1.44 sec *** * Info * Energy : -268.1306823342 a.u. * Info * Gradient : 8.880331e-04 a.u. (RMS) * Info * 1.658836e-03 a.u. (Max) * Info * Time : 3.20 sec Optimization Step 93 ====================== * 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 -1.151151838204 -0.178565501931 -0.712420924836 C -1.367483516719 0.051417464338 0.594946222101 O -0.653620991497 -0.391773795800 1.642590083627 H -0.360098672072 -0.842988196908 -1.066298876666 H -1.827039828482 0.253633539224 -1.451812449628 H -2.212530881003 0.668710228120 0.923323390247 H 0.232052685176 -0.681538936861 1.356292074882 C 1.585672294210 0.882095926127 -0.210696898490 O 1.847958636099 -0.094312786223 0.450172666660 H 1.819889856984 0.938372224091 -1.301311407303 H 1.113277514280 1.793677714478 0.225043825091 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000569876556 0.000402060633 -0.000131953563 C 0.000929909194 0.000579700632 0.000055613789 O 0.000206417684 -0.001504111933 -0.000231418082 H -0.000045510823 -0.000099889563 0.000024376933 H 0.000114860059 0.000139307047 -0.000015156170 H 0.000185445173 0.000195319259 -0.000003183077 H -0.000500645370 0.000152243893 0.000181696380 C -0.001517580578 -0.000058950325 -0.000838357422 O 0.000146360642 0.000461708785 0.001292142822 H -0.000416152939 -0.000425850030 -0.000227106974 H 0.000336623370 0.000170495315 -0.000108694803 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -268.1309480895 a.u. * Info * Gradient : 9.517917e-04 a.u. (RMS) * Info * 1.734753e-03 a.u. (Max) * Info * Time : 3.26 sec Optimization Step 94 ====================== * 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 -1.156682172894 -0.182028149635 -0.712326217080 C -1.373738210567 0.045457143818 0.594328210926 O -0.650174752054 -0.381685920120 1.642684897779 H -0.351994116869 -0.830089812103 -1.065678711191 H -1.840296739781 0.238843984021 -1.450788958199 H -2.230249913161 0.645559501234 0.924538849953 H 0.238859430190 -0.670774413455 1.355017350512 C 1.595124101151 0.886039543480 -0.202220790965 O 1.845597327016 -0.100803008124 0.442070037153 H 1.877454552737 0.980547697891 -1.278902122101 H 1.083718497628 1.775532740625 0.235312578382 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000104584199 0.000598467245 0.000428495019 C 0.001010220990 0.000635661139 -0.001174940835 O -0.001932661905 -0.000573670886 0.000606641923 H 0.000074952392 -0.000087635899 0.000291171204 H 0.000240679488 0.000248648297 0.000111831534 H 0.000178170797 0.000022943273 0.000043144401 H 0.002041254226 -0.000997535464 -0.000383511642 C -0.000398394164 -0.004632046426 0.001088173819 O -0.001118302380 0.004560934468 -0.000751834671 H -0.000555421504 0.000025024311 -0.000139481550 H 0.000363138857 0.000208999145 -0.000123800469 *** Time spent in gradient calculation: 1.73 sec *** * Info * Energy : -268.1311872781 a.u. * Info * Gradient : 2.321825e-03 a.u. (RMS) * Info * 4.774798e-03 a.u. (Max) * Info * Time : 3.72 sec Optimization Step 95 ====================== * 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 -1.159373037974 -0.183871841154 -0.712072745333 C -1.378496118175 0.042669073549 0.595026020853 O -0.650405771045 -0.377612021273 1.642996398019 H -0.351359669083 -0.826023526214 -1.068647569748 H -1.848955970617 0.228789553999 -1.449955430310 H -2.239983709035 0.636296711948 0.924337641676 H 0.239120051186 -0.659569449202 1.353207043815 C 1.600931116378 0.890063932040 -0.199176800684 O 1.847401081172 -0.104549651907 0.438133034794 H 1.903524603596 0.997348195100 -1.268709009598 H 1.070353695757 1.767447550133 0.239038070497 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000739204808 0.000483707134 0.000166707478 C 0.000755094952 0.000797918108 -0.000296449658 O -0.001049619139 -0.001070519687 0.000322724708 H -0.000049979219 -0.000124740326 -0.000015076129 H 0.000154574548 0.000153773874 -0.000010469954 H 0.000124906982 0.000133126088 0.000014348250 H 0.000936917036 -0.000543785120 -0.000208770448 C -0.000720271970 -0.001719342580 -0.000464699132 O -0.000466181278 0.002051597195 0.000651524058 H -0.000626697870 -0.000281740516 -0.000110864537 H 0.000207791373 0.000129824121 -0.000051075648 *** Time spent in gradient calculation: 1.54 sec *** * Info * Energy : -268.1313362605 a.u. * Info * Gradient : 1.162291e-03 a.u. (RMS) * Info * 2.202467e-03 a.u. (Max) * Info * Time : 3.46 sec Optimization Step 96 ====================== * 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 -1.164944356106 -0.187236964288 -0.711915985052 C -1.385157510892 0.037737422421 0.595607324790 O -0.649492408532 -0.370229452114 1.642993961542 H -0.348014810025 -0.817348558860 -1.069461744554 H -1.861744928459 0.214670400665 -1.449024734888 H -2.253696301614 0.621366426019 0.924477676021 H 0.240205703423 -0.642898945008 1.350592562994 C 1.609744610710 0.895635341608 -0.193291242304 O 1.848961978200 -0.110628371439 0.431668276688 H 1.949119570357 1.028269237294 -1.248877303904 H 1.048033285705 1.753525883786 0.243604915757 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000895414263 0.000461980147 -0.000287652630 C 0.000920034234 0.000562769395 0.000427047739 O 0.000381047806 -0.001667612085 -0.000197348705 H -0.000041724167 -0.000075264894 0.000007314775 H 0.000122242292 0.000137288513 -0.000049788095 H 0.000162117508 0.000286092694 -0.000050519010 H -0.000867082151 0.000141584044 0.000197899731 C -0.001261782302 0.000827821816 -0.001703129831 O 0.000186491087 -0.000368918689 0.002004499865 H -0.000607564436 -0.000409813725 -0.000310664814 H 0.000115712294 0.000115097014 -0.000037368243 *** Time spent in gradient calculation: 1.51 sec *** * Info * Energy : -268.1315598934 a.u. * Info * Gradient : 1.221124e-03 a.u. (RMS) * Info * 2.275530e-03 a.u. (Max) * Info * Time : 3.47 sec Optimization Step 97 ====================== * 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 -1.170464897325 -0.190559863289 -0.711541462424 C -1.392011910677 0.032665415992 0.595954547258 O -0.648616722146 -0.362635991442 1.642959328006 H -0.345539310952 -0.808797501995 -1.071539705479 H -1.875067866656 0.199989539464 -1.447399147263 H -2.268762574977 0.603517291772 0.925467143539 H 0.243402709750 -0.627980529905 1.348420044234 C 1.618764088145 0.900144211281 -0.186748243823 O 1.850497609442 -0.115941111536 0.424611511117 H 1.993962779443 1.059306877235 -1.226373309656 H 1.027488170231 1.739202610413 0.247033388981 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001160337901 0.000487025550 -0.000175238303 C 0.000792003629 0.000670085138 0.000497590825 O -0.000078794857 -0.001659500238 -0.000125162088 H -0.000069609790 -0.000123989442 -0.000111330857 H 0.000110594131 0.000119268294 -0.000056605783 H 0.000157058194 0.000290690543 -0.000034913237 H -0.000517910210 0.000093357187 0.000133498723 C -0.001254668168 0.000635828984 -0.001482307339 O 0.000237208443 -0.000144289228 0.001736874657 H -0.000622184886 -0.000456119242 -0.000337728904 H 0.000095839450 0.000097531927 -0.000043613586 *** Time spent in gradient calculation: 1.48 sec *** * Info * Energy : -268.1317922580 a.u. * Info * Gradient : 1.135412e-03 a.u. (RMS) * Info * 2.043454e-03 a.u. (Max) * Info * Time : 3.48 sec Optimization Step 98 ====================== * 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 -1.178448533309 -0.195022580533 -0.711042709162 C -1.398785561214 0.026954422390 0.595137756715 O -0.645136241254 -0.352642918006 1.641750605237 H -0.342808591912 -0.798070918230 -1.072646560439 H -1.890961370117 0.184060869434 -1.444889192805 H -2.285438610666 0.578939957282 0.929229586754 H 0.252798107821 -0.617828436737 1.344996057254 C 1.629401089318 0.902766113415 -0.176983207352 O 1.848994918348 -0.120542543768 0.416171788482 H 2.052101040811 1.098484888695 -1.192310524007 H 1.007956361618 1.723781546984 0.249543605011 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000762273910 0.000694466418 0.001209006155 C 0.000470477931 0.001118036300 -0.001641824544 O -0.004391225384 -0.000266358756 0.001318189387 H 0.000066534602 -0.000253941397 -0.000030701465 H 0.000243579424 0.000233004473 0.000128466838 H 0.000250922183 -0.000068520099 0.000135794306 H 0.004363460103 -0.001568204723 -0.000948491389 C -0.000612727835 -0.007418174732 0.002320094931 O -0.001134904046 0.007300274999 -0.002260326493 H -0.000483067683 -0.000060955838 -0.000129573169 H 0.000486466110 0.000292920579 -0.000104951385 *** Time spent in gradient calculation: 1.48 sec *** * Info * Energy : -268.1320274985 a.u. * Info * Gradient : 3.948926e-03 a.u. (RMS) * Info * 7.796640e-03 a.u. (Max) * Info * Time : 3.52 sec Optimization Step 99 ====================== * 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 -1.182609647020 -0.196880530735 -0.711598343969 C -1.401888778249 0.023893001810 0.596193797384 O -0.643343033128 -0.348321082352 1.641083521741 H -0.340356616554 -0.791060564042 -1.071536064668 H -1.898487716592 0.176010189325 -1.445409638157 H -2.291660132239 0.572141210249 0.929034215689 H 0.247127066827 -0.608819487404 1.341571180188 C 1.634533698828 0.908011479637 -0.174685840703 O 1.849170308733 -0.125541208909 0.414118841714 H 2.078193056307 1.115039703467 -1.178169493155 H 0.992480052493 1.714318265939 0.247803040925 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000659824395 0.000556529794 -0.000424623696 C 0.001371699171 0.000490302707 0.000251280222 O 0.001301879682 -0.001998202395 -0.000534344917 H 0.000053485734 -0.000026511627 0.000301554157 H 0.000213289277 0.000235005662 -0.000003678828 H 0.000148694155 0.000237378122 -0.000077506657 H -0.001950019751 0.000440491380 0.000699051462 C -0.001679196471 0.001082315706 -0.002261824118 O 0.000292765989 -0.000788972099 0.002303378822 H -0.000535202653 -0.000317295937 -0.000368049363 H 0.000130234120 0.000086533228 0.000114425315 *** Time spent in gradient calculation: 1.45 sec *** * Info * Energy : -268.1322187533 a.u. * Info * Gradient : 1.638445e-03 a.u. (RMS) * Info * 3.017773e-03 a.u. (Max) * Info * Time : 3.53 sec Optimization Step 100 ======================= * 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 -1.187205826834 -0.199452586504 -0.711235475292 C -1.406599832124 0.020389670143 0.596410213688 O -0.641904677130 -0.342653501263 1.640484877169 H -0.341224291254 -0.785574933625 -1.076305031020 H -1.910038111741 0.163997389524 -1.443169985891 H -2.301365109649 0.559206266236 0.931027458319 H 0.253320031663 -0.599484684179 1.337681297683 C 1.641511358204 0.910217200855 -0.168814053952 O 1.849101282360 -0.128491085730 0.408947040445 H 2.112533472854 1.136080905149 -1.155793846339 H 0.979515736969 1.704514012747 0.245307725074 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001089127531 0.000607352959 0.000228329805 C 0.000804370979 0.000818465149 -0.000100672737 O -0.002004820629 -0.001148310500 0.000557235312 H 0.000036265662 -0.000147955855 -0.000080504016 H 0.000181177983 0.000162401871 -0.000049977044 H 0.000198390799 0.000200453750 0.000003317565 H 0.001515584637 -0.000536360968 -0.000307062045 C -0.001398348197 -0.001909849462 -0.000296486522 O -0.000121856187 0.002185266959 0.000405120265 H -0.000502457660 -0.000367047069 -0.000337794122 H 0.000220241272 0.000129392931 -0.000024287164 *** Time spent in gradient calculation: 1.47 sec *** * Info * Energy : -268.1324065952 a.u. * Info * Gradient : 1.434791e-03 a.u. (RMS) * Info * 2.385541e-03 a.u. (Max) * Info * Time : 3.40 sec Optimization Step 101 ======================= * 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 -1.193556509669 -0.202376981886 -0.711220646579 C -1.411370718501 0.016078232600 0.596845146994 O -0.639629810771 -0.335964182380 1.639395365850 H -0.339447254262 -0.776695904773 -1.075461956857 H -1.921592755015 0.152948150059 -1.441676066130 H -2.311823683967 0.544583630003 0.932782346931 H 0.251594248454 -0.589281318545 1.334679583742 C 1.649449575713 0.914425861288 -0.163572588965 O 1.849145203446 -0.133260905818 0.404222670214 H 2.151782479279 1.162087562037 -1.129407938052 H 0.963061664330 1.692006129706 0.241835607572 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000780783682 0.000616052955 -0.000301177838 C 0.001407597342 0.000539762790 0.000118646337 O 0.001245659113 -0.002096349891 -0.000565036293 H 0.000059869834 -0.000045721388 0.000262256297 H 0.000232798627 0.000223763404 0.000042681095 H 0.000158919081 0.000237594582 -0.000076304988 H -0.001973991284 0.000552621866 0.000835752327 C -0.001771237218 0.000479424669 -0.001910227852 O 0.000229922250 -0.000263298104 0.001833182880 H -0.000481870391 -0.000308693945 -0.000373620595 H 0.000126693792 0.000057604684 0.000137293353 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1326170249 a.u. * Info * Gradient : 1.531635e-03 a.u. (RMS) * Info * 2.648792e-03 a.u. (Max) * Info * Time : 3.19 sec Optimization Step 102 ======================= * 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 -1.198130798823 -0.203400167208 -0.709819171366 C -1.414229305662 0.013633921740 0.596953146963 O -0.639036011569 -0.331114727983 1.638647050806 H -0.334359889422 -0.766624215626 -1.073152692479 H -1.925455103115 0.147182519593 -1.443435659391 H -2.316502357234 0.535463944994 0.936758871437 H 0.281032673158 -0.575521833551 1.332792213368 C 1.653016983916 0.910803350015 -0.158216897585 O 1.848512474461 -0.133804019100 0.398589802560 H 2.194043881244 1.186604603134 -1.096405601667 H 0.937867158711 1.671937922516 0.227391887354 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000756142511 0.001201131902 0.002115248602 C 0.001015963244 0.000527832883 -0.001501541000 O -0.017300126439 0.002696123764 0.004107386791 H 0.001056504435 -0.000313896180 0.000101117427 H 0.000363662327 0.000282825629 -0.000232631299 H 0.000816556231 0.000136012621 0.000050559940 H 0.016827531334 -0.004385679150 -0.004077373922 C -0.000710069723 -0.012885962340 0.004888806237 O -0.001728438988 0.012721939751 -0.005117020286 H -0.000193754731 0.000036128529 -0.000314213280 H 0.000655908043 -0.000022243712 -0.000020644955 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1322752926 a.u. * Info * Gradient : 9.708164e-03 a.u. (RMS) * Info * 1.798427e-02 a.u. (Max) * Info * Time : 3.22 sec Optimization Step 103 ======================= * 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 -1.194264895912 -0.202675568121 -0.711028361156 C -1.412006305684 0.015673293474 0.596809350952 O -0.639694310236 -0.335119022328 1.639351586332 H -0.339157174396 -0.775637808680 -1.076119197766 H -1.922740434695 0.151463176945 -1.441817822823 H -2.312833361176 0.542847292463 0.933412004965 H 0.257875501171 -0.589065376067 1.333071073497 C 1.650315796829 0.913926638938 -0.162468777426 O 1.849068695745 -0.133156601583 0.403254603385 H 2.157216877866 1.165060189904 -1.125311013088 H 0.961119837965 1.690246811988 0.240618995623 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000666668819 0.000701598624 0.000240666338 C 0.001121049702 0.000663068288 -0.000201932372 O -0.003869175877 -0.000620135465 0.001028845625 H 0.000231036260 -0.000143803618 0.000118443099 H 0.000208388997 0.000234984219 -0.000041960678 H 0.000279087990 0.000176536707 -0.000045718880 H 0.003263508843 -0.001010592488 -0.000763602983 C -0.001518138504 -0.002032106278 -0.000489793748 O -0.000129819036 0.002187869610 0.000491047586 H -0.000445146009 -0.000257037502 -0.000400732503 H 0.000220548637 0.000091240432 0.000064919960 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1326335826 a.u. * Info * Gradient : 1.997834e-03 a.u. (RMS) * Info * 4.051372e-03 a.u. (Max) * Info * Time : 3.18 sec Optimization Step 104 ======================= * 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 -1.193627110473 -0.202422727896 -0.711195656246 C -1.411474245266 0.016033237055 0.596836259738 O -0.639682681203 -0.335845974254 1.639417029028 H -0.339472896692 -0.776634489018 -1.075675585172 H -1.921787518492 0.152736307554 -1.441704985164 H -2.311966762646 0.544357344176 0.932858279995 H 0.253116655841 -0.589641092784 1.334070670316 C 1.649581284147 0.914373502629 -0.163418823927 O 1.849132151899 -0.133238613952 0.404105613745 H 2.152303084731 1.162393857084 -1.129010440554 H 0.962932497384 1.691910359767 0.241703882422 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000801815509 0.000614764078 -0.000187232380 C 0.001321511101 0.000579036033 0.000057292387 O -0.000165025611 -0.001679792065 -0.000084385047 H 0.000082889282 -0.000063982638 0.000228015781 H 0.000209159948 0.000233933946 0.000012048250 H 0.000182993378 0.000220545520 -0.000071969973 H -0.000529906003 0.000109691252 0.000363492248 C -0.001710709658 0.000127204481 -0.001703490798 O 0.000180969475 0.000068070569 0.001653804014 H -0.000483779161 -0.000296128040 -0.000388535070 H 0.000128738243 0.000078946788 0.000123369101 *** Time spent in gradient calculation: 1.35 sec *** * Info * Energy : -268.1326251929 a.u. * Info * Gradient : 1.198427e-03 a.u. (RMS) * Info * 2.417559e-03 a.u. (Max) * Info * Time : 3.07 sec Optimization Step 105 ======================= * 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 -1.193785045084 -0.202533671123 -0.711170158728 C -1.411707801624 0.015921172583 0.596835782027 O -0.639622844970 -0.335623416944 1.639409261311 H -0.339639295909 -0.776490942923 -1.076122204973 H -1.922231522826 0.152209011342 -1.441688119241 H -2.312369302677 0.543862566823 0.933006702115 H 0.253660876210 -0.589674236603 1.333539314306 C 1.649889769523 0.914383529178 -0.163123287285 O 1.849111878023 -0.133271459372 0.403884655476 H 2.153423032179 1.163042740420 -1.128143865791 H 0.962641555632 1.691699026813 0.241461377749 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000872590159 0.000600200558 -0.000096243888 C 0.001237584946 0.000621183521 -0.000002822704 O -0.000668731192 -0.001532543598 0.000142121060 H 0.000073115094 -0.000071447869 0.000180332878 H 0.000192713601 0.000235162863 -0.000020948955 H 0.000181910234 0.000216129243 -0.000057913494 H 0.000013632596 -0.000058937810 0.000169911739 C -0.001644399339 -0.000246414158 -0.001464939260 O 0.000125017343 0.000427733906 0.001440268103 H -0.000497238650 -0.000294858792 -0.000382606097 H 0.000133846968 0.000096049492 0.000094994192 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1326331947 a.u. * Info * Gradient : 1.120736e-03 a.u. (RMS) * Info * 2.216036e-03 a.u. (Max) * Info * Time : 2.99 sec Optimization Step 106 ======================= * 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 -1.194045244133 -0.202699140839 -0.711149298356 C -1.412039965340 0.015738454224 0.596848769143 O -0.639486268009 -0.335297314988 1.639367826710 H -0.339842796508 -0.776247080742 -1.076638897054 H -1.922888005694 0.151423750064 -1.441590996169 H -2.312967414324 0.543116631577 0.933190469509 H 0.253637821164 -0.589445057672 1.333076920359 C 1.650344729817 0.914485110405 -0.162732249726 O 1.849091050933 -0.133385900270 0.403587057997 H 2.155174329820 1.164047481349 -1.126845939295 H 0.962169882261 1.691330140910 0.241182762032 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000935841995 0.000594240688 -0.000052590391 C 0.001157271457 0.000663940422 -0.000040333238 O -0.000633911871 -0.001544329458 0.000200166178 H 0.000056878750 -0.000078333754 0.000130711117 H 0.000198369190 0.000223671726 -0.000031277763 H 0.000175817923 0.000214226297 -0.000045427824 H 0.000016269529 -0.000062951595 0.000149825592 C -0.001602261784 -0.000528905730 -0.001265269919 O 0.000082102937 0.000709421310 0.001262242524 H -0.000508078512 -0.000301984291 -0.000372441928 H 0.000142037087 0.000103380240 0.000066797923 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1326442124 a.u. * Info * Gradient : 1.092835e-03 a.u. (RMS) * Info * 2.109003e-03 a.u. (Max) * Info * Time : 3.07 sec Optimization Step 107 ======================= * 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 -1.194444057688 -0.202937800807 -0.711130478460 C -1.412491630230 0.015458495848 0.596874542712 O -0.639298784876 -0.334824650369 1.639295649884 H -0.340057406115 -0.775857393938 -1.077173956257 H -1.923855340197 0.150354147928 -1.441420924187 H -2.313799240243 0.542061820224 0.933401781866 H 0.253607867964 -0.589116025704 1.332437034799 C 1.650990453269 0.914722119654 -0.162235721325 O 1.849070561938 -0.133618674999 0.403206528915 H 2.157695919620 1.165540162845 -1.125032758624 H 0.961481206775 1.690790878845 0.240901141724 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001007689665 0.000584911041 -0.000026400523 C 0.001074382185 0.000705937643 -0.000067340797 O -0.000596731779 -0.001553641909 0.000264505134 H 0.000037116309 -0.000083114044 0.000086716499 H 0.000202027596 0.000213181584 -0.000036793131 H 0.000169857939 0.000211914630 -0.000036922589 H 0.000015435944 -0.000069356968 0.000124034757 C -0.001578237845 -0.000669149750 -0.001150558560 O 0.000062630368 0.000850298386 0.001164269161 H -0.000516314950 -0.000311140756 -0.000366496100 H 0.000142912365 0.000112622606 0.000047780871 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1326595635 a.u. * Info * Gradient : 1.084276e-03 a.u. (RMS) * Info * 2.064553e-03 a.u. (Max) * Info * Time : 2.97 sec Optimization Step 108 ======================= * 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 -1.195053961990 -0.203270098916 -0.711111712131 C -1.413081752291 0.015039263711 0.596920976161 O -0.639050987566 -0.334150512864 1.639166165300 H -0.340222557651 -0.775239058683 -1.077635428650 H -1.925228818736 0.148915906510 -1.441165688138 H -2.314925685994 0.540577140460 0.933665101983 H 0.253614225467 -0.588557041589 1.331738640549 C 1.651890677635 0.915098021795 -0.161581127713 O 1.849048353762 -0.133985800109 0.402692072122 H 2.161362132210 1.167739269132 -1.122440606493 H 0.960465666809 1.689939733028 0.240595044620 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001056644125 0.000585772853 -0.000023932968 C 0.001012938101 0.000734360952 -0.000067403401 O -0.000544601246 -0.001563580549 0.000291121057 H 0.000029831022 -0.000092235607 0.000055923234 H 0.000206350168 0.000203914708 -0.000032358055 H 0.000164428782 0.000210307569 -0.000033965314 H -0.000011749139 -0.000069209169 0.000117623671 C -0.001578415761 -0.000721151791 -0.001090427276 O 0.000055674548 0.000911305719 0.001115448795 H -0.000514929479 -0.000320453230 -0.000368083195 H 0.000145224304 0.000113496941 0.000039441050 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1326811184 a.u. * Info * Gradient : 1.081340e-03 a.u. (RMS) * Info * 2.049509e-03 a.u. (Max) * Info * Time : 2.75 sec Optimization Step 109 ======================= * 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 -1.195197191493 -0.203679690276 -0.711118819179 C -1.414113341550 0.014777652632 0.596899796567 O -0.638606426368 -0.333575101585 1.639305371464 H -0.341745141851 -0.775516527205 -1.080244593565 H -1.926774642899 0.147051291025 -1.440857174136 H -2.316443677407 0.539494107886 0.933841722650 H 0.252385942419 -0.589856952013 1.328195221193 C 1.652941633364 0.915751022352 -0.160828701726 O 1.848966139437 -0.134368676539 0.402329646752 H 2.162775192011 1.168788316248 -1.121280760242 H 0.960539205255 1.690585633785 0.240041732613 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001731334619 0.000375603769 0.000093697979 C 0.000502973099 0.000959680915 -0.000332684130 O -0.000286644094 -0.001616370391 0.000998388859 H -0.000238286318 -0.000027564427 -0.000151277875 H 0.000132891411 0.000192853075 -0.000145461817 H 0.000077341159 0.000230723937 0.000014502307 H -0.000012910184 -0.000130616113 -0.000217956610 C -0.001425067417 -0.000385949839 -0.001034755959 O 0.000112155323 0.000508566954 0.001237084520 H -0.000639094434 -0.000343108437 -0.000366314283 H 0.000066312099 0.000229058617 -0.000091388597 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1326959202 a.u. * Info * Gradient : 1.135457e-03 a.u. (RMS) * Info * 1.921353e-03 a.u. (Max) * Info * Time : 2.97 sec Optimization Step 110 ======================= * 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 -1.195144130462 -0.203320535617 -0.711109318288 C -1.413169960722 0.014976188808 0.596927098378 O -0.639014357341 -0.334050395029 1.639148068010 H -0.340253684805 -0.775147740512 -1.077699776515 H -1.925438278890 0.148704502529 -1.441130460457 H -2.315093141335 0.540360816805 0.933701182062 H 0.253620762802 -0.588490050720 1.331612659166 C 1.652026751787 0.915160533926 -0.161486639151 O 1.849044684618 -0.134044041421 0.402619427685 H 2.161887021558 1.168064896214 -1.122066645177 H 0.960322434418 1.689826100921 0.240554043320 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001070674782 0.000582158733 -0.000022130783 C 0.001004508370 0.000737522415 -0.000069644717 O -0.000549413647 -0.001560853552 0.000302738650 H 0.000024918094 -0.000091086261 0.000053352507 H 0.000203767239 0.000204115937 -0.000034507833 H 0.000162808510 0.000210551384 -0.000033481763 H -0.000003110166 -0.000073532622 0.000110328286 C -0.001576422310 -0.000714297536 -0.001092287135 O 0.000056797935 0.000903558649 0.001118023448 H -0.000516425946 -0.000321346681 -0.000367759006 H 0.000143398029 0.000115748931 0.000038838744 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1326842923 a.u. * Info * Gradient : 1.081150e-03 a.u. (RMS) * Info * 2.046563e-03 a.u. (Max) * Info * Time : 2.79 sec Optimization Step 111 ======================= * 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 -1.195273842598 -0.203391513919 -0.711106160247 C -1.413293618773 0.014886493649 0.596936064127 O -0.638962101904 -0.333909007903 1.639121178016 H -0.340289655269 -0.775020424886 -1.077786720793 H -1.925730284953 0.148404845822 -1.441077265437 H -2.315327320950 0.540054222867 0.933751598686 H 0.253617062059 -0.588388921594 1.331446711797 C 1.652219175242 0.915247598440 -0.161352317795 O 1.849039263791 -0.134125162946 0.402516165615 H 2.162632407634 1.168526537023 -1.121538014649 H 0.960124312975 1.689661989718 0.240497567980 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001082304651 0.000581452957 -0.000021776568 C 0.000993305573 0.000741710612 -0.000071163817 O -0.000542593952 -0.001560998757 0.000312691400 H 0.000022410354 -0.000092145448 0.000048628302 H 0.000203150228 0.000203058512 -0.000034385690 H 0.000161390432 0.000210492918 -0.000033311886 H -0.000005191193 -0.000075142918 0.000105548337 C -0.001575704244 -0.000707032333 -0.001091307042 O 0.000057624396 0.000896377964 0.001119741771 H -0.000517423655 -0.000322193863 -0.000368418331 H 0.000142361286 0.000116969939 0.000037347745 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1326887802 a.u. * Info * Gradient : 1.080444e-03 a.u. (RMS) * Info * 2.042961e-03 a.u. (Max) * Info * Time : 2.67 sec Optimization Step 112 ======================= * 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 -1.195458935693 -0.203492124016 -0.711101749722 C -1.413467690902 0.014759011640 0.596948800904 O -0.638888415624 -0.333708954495 1.639082184861 H -0.340337273714 -0.774839621301 -1.077904751543 H -1.926142082039 0.147981500103 -1.441001843712 H -2.315656592352 0.539620794057 0.933822692574 H 0.253610713135 -0.588244801261 1.331217125017 C 1.652491939409 0.915369867892 -0.161161757128 O 1.849031460421 -0.134238827348 0.402369716844 H 2.163685667154 1.169179702378 -1.120790345239 H 0.959849262874 1.689430110361 0.240420225339 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001096161301 0.000581624520 -0.000021947838 C 0.000978382956 0.000747046857 -0.000072283583 O -0.000531341757 -0.001561545950 0.000324628729 H 0.000020139725 -0.000094229705 0.000042091440 H 0.000202905091 0.000201354827 -0.000033518930 H 0.000159754851 0.000210286341 -0.000033318279 H -0.000010309588 -0.000076701204 0.000100025638 C -0.001574837326 -0.000699537562 -0.001088134703 O 0.000058117077 0.000889228667 0.001120748663 H -0.000518664497 -0.000323171837 -0.000369742438 H 0.000141513174 0.000118207897 0.000035221601 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1326951233 a.u. * Info * Gradient : 1.079429e-03 a.u. (RMS) * Info * 2.038014e-03 a.u. (Max) * Info * Time : 2.84 sec Optimization Step 113 ======================= * 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 -1.195723031659 -0.203635049126 -0.711095464428 C -1.413712758467 0.014577897696 0.596966692464 O -0.638784669855 -0.333426003195 1.639025737362 H -0.340401974173 -0.774582050841 -1.078064741126 H -1.926723411461 0.147383638272 -1.440896102943 H -2.316119748001 0.539008395848 0.933923636608 H 0.253603373154 -0.588040849846 1.330898868162 C 1.652878772817 0.915541670715 -0.160891360732 O 1.849020059458 -0.134397944623 0.402162205373 H 2.165173472880 1.170102473263 -1.119732488403 H 0.959468649913 1.689103941475 0.240315083953 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001113844632 0.000582476164 -0.000022307473 C 0.000958642657 0.000753672367 -0.000073698813 O -0.000515975584 -0.001561968729 0.000339820938 H 0.000017429996 -0.000097182997 0.000033507747 H 0.000202933463 0.000198901898 -0.000031925324 H 0.000157654887 0.000209992563 -0.000033437255 H -0.000017544333 -0.000078881031 0.000092988745 C -0.001573530814 -0.000692929638 -0.001081683630 O 0.000057975563 0.000883310135 0.001120275278 H -0.000520099397 -0.000324289041 -0.000371824800 H 0.000140756092 0.000119480415 0.000032304262 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1327040859 a.u. * Info * Gradient : 1.078133e-03 a.u. (RMS) * Info * 2.031303e-03 a.u. (Max) * Info * Time : 2.79 sec Optimization Step 114 ======================= * 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 -1.196100257230 -0.203838497065 -0.711086556240 C -1.414057584787 0.014320588398 0.596991825030 O -0.638638819827 -0.333025905072 1.638943834369 H -0.340490065764 -0.774214558175 -1.078280806743 H -1.927544459528 0.146539723510 -1.440749255941 H -2.316770676170 0.538143329198 0.934067528480 H 0.253596391260 -0.587751707351 1.330458508786 C 1.653427607602 0.915783656941 -0.160507781662 O 1.849003691767 -0.134620779298 0.401868207000 H 2.167272960492 1.171404445056 -1.118235164258 H 0.958944856336 1.688647603533 0.240173438379 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001136785771 0.000584019004 -0.000022600747 C 0.000932894560 0.000761656478 -0.000075089097 O -0.000495802127 -0.001561843672 0.000358816841 H 0.000014158894 -0.000101183522 0.000022410269 H 0.000202899217 0.000195685368 -0.000029851135 H 0.000154971979 0.000209596540 -0.000033708428 H -0.000027147728 -0.000082085071 0.000084028303 C -0.001571335677 -0.000688180541 -0.001070960947 O 0.000056837057 0.000879742428 0.001117430278 H -0.000521942509 -0.000325696416 -0.000374569164 H 0.000140145934 0.000120900193 0.000028467969 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1327167453 a.u. * Info * Gradient : 1.076531e-03 a.u. (RMS) * Info * 2.022287e-03 a.u. (Max) * Info * Time : 2.80 sec Optimization Step 115 ======================= * 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 -1.196639746546 -0.204128609155 -0.711073966576 C -1.414542409356 0.013955188700 0.597026873672 O -0.638434007398 -0.332460643407 1.638824894350 H -0.340610482122 -0.773689555772 -1.078571239988 H -1.928703206725 0.145348988943 -1.440545954147 H -2.317684438156 0.536921915053 0.934273494312 H 0.253592442051 -0.587339878416 1.329850426069 C 1.654206407263 0.916125504386 -0.159963990984 O 1.848980267780 -0.134933171761 0.401452348164 H 2.170232912717 1.173239159968 -1.116116071961 H 0.958228001502 1.688012247908 0.239984195514 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001166238598 0.000586428079 -0.000022642326 C 0.000899803439 0.000770906339 -0.000076725677 O -0.000469728727 -0.001560648203 0.000382307242 H 0.000010036826 -0.000106304298 0.000008375188 H 0.000202854206 0.000191481435 -0.000027175982 H 0.000151531220 0.000209114041 -0.000034106726 H -0.000039602319 -0.000086782333 0.000072774009 C -0.001568022063 -0.000685318780 -0.001055271848 O 0.000054432956 0.000878584915 0.001111908261 H -0.000524169786 -0.000327456492 -0.000378296482 H 0.000139628543 0.000122648904 0.000023733361 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1327346163 a.u. * Info * Gradient : 1.074600e-03 a.u. (RMS) * Info * 2.010461e-03 a.u. (Max) * Info * Time : 2.84 sec Optimization Step 116 ======================= * 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 -1.197412097584 -0.204543064918 -0.711056361587 C -1.415223230029 0.013436933483 0.597075642683 O -0.638147011440 -0.331663114261 1.638652130688 H -0.340775182432 -0.772939235754 -1.078959895588 H -1.930337360947 0.143670429326 -1.440265283834 H -2.318965177562 0.535198474914 0.934569000465 H 0.253596847342 -0.586748452563 1.329012535801 C 1.655311470287 0.916609431055 -0.159193574155 O 1.848947251253 -0.135371203867 0.400864796605 H 2.174400469651 1.175821200279 -1.113116196387 H 0.957253435929 1.687131700899 0.239731735131 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001203292573 0.000589885846 -0.000022227057 C 0.000857994354 0.000781226573 -0.000078712630 O -0.000436517642 -0.001557701616 0.000410867478 H 0.000005029560 -0.000112696805 -0.000009036526 H 0.000202743471 0.000186115180 -0.000023876500 H 0.000147227184 0.000208512497 -0.000034623693 H -0.000055588698 -0.000093454622 0.000058929042 C -0.001563464379 -0.000683421186 -0.001034347201 O 0.000050571661 0.000879019789 0.001103771257 H -0.000526849087 -0.000329599417 -0.000383227918 H 0.000139327854 0.000124829688 0.000018082038 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1327598238 a.u. * Info * Gradient : 1.072334e-03 a.u. (RMS) * Info * 1.995334e-03 a.u. (Max) * Info * Time : 2.81 sec Optimization Step 117 ======================= * 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 -1.198518349202 -0.205135717419 -0.711032111632 C -1.416177567201 0.012702957549 0.597143458043 O -0.637745907821 -0.330539824799 1.638401082902 H -0.341001693677 -0.771867522429 -1.079477530464 H -1.932638958717 0.141308010349 -1.439878379896 H -2.320756493647 0.532769385124 0.934993303182 H 0.253620433803 -0.585890016767 1.327861128159 C 1.656878262804 0.917294710688 -0.158102655972 O 1.848901598406 -0.135984727131 0.400035526877 H 2.180258451970 1.179447666837 -1.108867536146 H 0.955937010888 1.685916402062 0.239392554460 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001248676780 0.000594524519 -0.000021375609 C 0.000806398237 0.000791979290 -0.000081167411 O -0.000395087286 -0.001552028271 0.000444821514 H -0.000000925506 -0.000120348190 -0.000030005162 H 0.000202625159 0.000179388589 -0.000019836601 H 0.000141940748 0.000207788699 -0.000035245902 H -0.000075746643 -0.000102552110 0.000042380182 C -0.001557776189 -0.000680830856 -0.001007813910 O 0.000045119503 0.000879424364 0.001093217936 H -0.000529850426 -0.000332086369 -0.000389958103 H 0.000139474631 0.000127543741 0.000011599908 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1327953362 a.u. * Info * Gradient : 1.069706e-03 a.u. (RMS) * Info * 1.976331e-03 a.u. (Max) * Info * Time : 2.94 sec Optimization Step 118 ======================= * 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 -1.200102227326 -0.205983141198 -0.710999019516 C -1.417511635612 0.011665816951 0.597238140980 O -0.637187370428 -0.328961488005 1.638036242512 H -0.341315661199 -0.770339519591 -1.080163247440 H -1.935874840301 0.137991211554 -1.439345077551 H -2.323254642115 0.529351136422 0.935602256799 H 0.253683590411 -0.584629623160 1.326284525515 C 1.659096161228 0.918263419530 -0.156559381498 O 1.848840052818 -0.136841871080 0.398866380470 H 2.188475689399 1.184528711373 -1.102843330478 H 0.954168584742 1.684244310669 0.238927331896 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001302276908 0.000600230226 -0.000020477420 C 0.000744696702 0.000802122598 -0.000083121633 O -0.000345098854 -0.001542415855 0.000483649614 H -0.000007271645 -0.000129316774 -0.000054389867 H 0.000202192150 0.000171439152 -0.000015261465 H 0.000135657351 0.000206907456 -0.000036103052 H -0.000100424827 -0.000114242439 0.000023419029 C -0.001551338943 -0.000674680529 -0.000975977061 O 0.000038124852 0.000876678632 0.001080934333 H -0.000532766522 -0.000334637062 -0.000399221783 H 0.000140316299 0.000130832115 0.000004583263 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1328452769 a.u. * Info * Gradient : 1.066636e-03 a.u. (RMS) * Info * 1.953043e-03 a.u. (Max) * Info * Time : 3.01 sec Optimization Step 119 ======================= * 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 -1.202367659203 -0.207193105948 -0.710953327743 C -1.419368683428 0.010203997810 0.597370528353 O -0.636413194063 -0.326749850564 1.637505694361 H -0.341755978470 -0.768164357544 -1.081061818753 H -1.940411394481 0.133348983899 -1.438608595016 H -2.326723901170 0.524549732343 0.936476937282 H 0.253823574091 -0.582760547811 1.324138665363 C 1.662227508233 0.919627232949 -0.154379187783 O 1.848759756366 -0.138034592165 0.397219795055 H 2.199973387711 1.191626174051 -1.094283709053 H 0.951804190138 1.681948246024 0.238266318798 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001361807907 0.000606730274 -0.000019712304 C 0.000675469002 0.000808983207 -0.000084852950 O -0.000287969016 -0.001527114025 0.000525002448 H -0.000013758092 -0.000138847211 -0.000080463842 H 0.000201468756 0.000162503742 -0.000010005174 H 0.000128378851 0.000205838933 -0.000037274724 H -0.000129321665 -0.000128080046 0.000003574398 C -0.001544578768 -0.000661617722 -0.000940251652 O 0.000029543189 0.000866572568 0.001067653922 H -0.000534894103 -0.000336532504 -0.000411671949 H 0.000142273381 0.000134609484 -0.000002073158 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1329153404 a.u. * Info * Gradient : 1.062777e-03 a.u. (RMS) * Info * 1.925496e-03 a.u. (Max) * Info * Time : 3.02 sec Optimization Step 120 ======================= * 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 -1.205605070386 -0.208917015171 -0.710889514981 C -1.421939026160 0.008149313206 0.597557948256 O -0.635345635873 -0.323659903591 1.636732168331 H -0.342378246635 -0.765071624954 -1.082216425511 H -1.946749620466 0.126877523813 -1.437592201745 H -2.331513589683 0.517819399848 0.937737567854 H 0.254110242814 -0.579960648442 1.321242751842 C 1.666633278656 0.921536530369 -0.151304365403 O 1.848659839438 -0.139686254680 0.394903188949 H 2.216021643490 1.201506287520 -1.082074929870 H 0.948649610230 1.678794398525 0.237276012116 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001419862638 0.000613400867 -0.000020276036 C 0.000607269215 0.000807404536 -0.000083964192 O -0.000230709519 -0.001503273778 0.000561611809 H -0.000018449937 -0.000147835700 -0.000103725511 H 0.000199610902 0.000153913301 -0.000004802854 H 0.000120826054 0.000204327511 -0.000039132631 H -0.000159508913 -0.000142369573 -0.000013147766 C -0.001538805307 -0.000634742969 -0.000905767856 O 0.000019666669 0.000840205085 0.001055568245 H -0.000534330202 -0.000336161437 -0.000428003506 H 0.000145627680 0.000138296419 -0.000006131454 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1330133601 a.u. * Info * Gradient : 1.056711e-03 a.u. (RMS) * Info * 1.895056e-03 a.u. (Max) * Info * Time : 3.15 sec Optimization Step 121 ======================= * 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 -1.210241411033 -0.211371506513 -0.710797206416 C -1.425474554060 0.005268290539 0.597826180171 O -0.633879274620 -0.319353237170 1.635596955058 H -0.343267517668 -0.760660515019 -1.083649832931 H -1.955577323919 0.117889020186 -1.436193017563 H -2.338081114212 0.508397374575 0.939571671497 H 0.254675894165 -0.575715869728 1.317370020372 C 1.672817050245 0.924189954472 -0.146970583184 O 1.848545845294 -0.141958895332 0.391644599735 H 2.238398927029 1.215221898089 -1.064526168800 H 0.944434662128 1.674444281990 0.235686481088 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001456724034 0.000618439580 -0.000023193669 C 0.000563008957 0.000787185068 -0.000080327614 O -0.000192391348 -0.001466832129 0.000579407257 H -0.000018139616 -0.000152480884 -0.000112914901 H 0.000196073169 0.000148323608 -0.000001018002 H 0.000114286973 0.000202277933 -0.000041959484 H -0.000181045679 -0.000152827338 -0.000018490705 C -0.001534361249 -0.000588664875 -0.000883870513 O 0.000007654869 0.000787780250 0.001046036139 H -0.000527673966 -0.000330188301 -0.000446779373 H 0.000149981124 0.000140280425 -0.000002406151 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1331501623 a.u. * Info * Gradient : 1.044796e-03 a.u. (RMS) * Info * 1.866017e-03 a.u. (Max) * Info * Time : 3.06 sec Optimization Step 122 ======================= * 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 -1.216934975795 -0.214873978558 -0.710655410774 C -1.430331598898 0.001234763207 0.598221497225 O -0.631857472127 -0.313353686302 1.633904654240 H -0.344606527446 -0.754336129114 -1.085392911959 H -1.967894780809 0.105403274124 -1.434257717537 H -2.347042984602 0.495187604625 0.942299072997 H 0.255748199990 -0.569201526836 1.312160418515 C 1.681514916068 0.927848164351 -0.140846854798 O 1.848443530986 -0.145059975420 0.387057869989 H 2.269732800313 1.234249142305 -1.038899398077 H 0.938714152071 1.668355570179 0.232858161127 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001436427328 0.000617173169 -0.000028089510 C 0.000579853261 0.000737464064 -0.000075599560 O -0.000209584197 -0.001414682777 0.000559793993 H -0.000006851264 -0.000146492068 -0.000090820151 H 0.000190840075 0.000149470385 -0.000002245293 H 0.000112436933 0.000198664885 -0.000046177411 H -0.000171325968 -0.000149602852 -0.000000669639 C -0.001524138480 -0.000526594249 -0.000892810372 O -0.000011621979 0.000706012607 0.001033528936 H -0.000510015970 -0.000314166045 -0.000460743482 H 0.000151177803 0.000136602731 0.000019353940 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1333409178 a.u. * Info * Gradient : 1.020744e-03 a.u. (RMS) * Info * 1.843206e-03 a.u. (Max) * Info * Time : 3.08 sec Optimization Step 123 ======================= * 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 -1.226723715710 -0.219873934624 -0.710411496768 C -1.437099902931 -0.004409494869 0.598845888472 O -0.628990806689 -0.304968785117 1.631310065261 H -0.346957327707 -0.745294049347 -1.087745045255 H -1.985310080540 0.087910900031 -1.431451808571 H -2.359302376453 0.476577524185 0.946522728843 H 0.257527909143 -0.559418925097 1.304702869129 C 1.693860110268 0.932837009477 -0.132130906225 O 1.848427422106 -0.149231544991 0.380610563921 H 2.314133941202 1.260636138395 -1.000442826809 H 0.930647526072 1.659609886979 0.227021373491 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001339233498 0.000600882589 -0.000026877379 C 0.000663446918 0.000666239343 -0.000085931496 O -0.000299100060 -0.001350306405 0.000517083469 H 0.000016590143 -0.000126903413 -0.000036753451 H 0.000188294853 0.000155835156 -0.000011742022 H 0.000115207565 0.000191538179 -0.000049947010 H -0.000107791386 -0.000117566855 0.000039363719 C -0.001485027784 -0.000484600169 -0.000921328291 O -0.000053125491 0.000629486817 0.000980924984 H -0.000477316586 -0.000286844715 -0.000453858011 H 0.000140229569 0.000118758317 0.000063380266 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1336065527 a.u. * Info * Gradient : 9.811000e-04 a.u. (RMS) * Info * 1.813557e-03 a.u. (Max) * Info * Time : 3.09 sec Optimization Step 124 ======================= * 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 -1.239058336550 -0.225884958979 -0.710029929775 C -1.445318949502 -0.011154505642 0.599759781455 O -0.625386934655 -0.294893086059 1.627806049317 H -0.350920864223 -0.734392511415 -1.090985278714 H -2.006765155037 0.066816375445 -1.427669905996 H -2.373682595117 0.454077315486 0.952347140247 H 0.259528304313 -0.547904431008 1.294837857488 C 1.708891050419 0.938550406063 -0.121504881326 O 1.848648880711 -0.153959737896 0.372933795166 H 2.368148386366 1.291658739368 -0.950095297335 H 0.920769181145 1.648786969013 0.216242491621 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001238611070 0.000564169684 -0.000014859459 C 0.000728934174 0.000611360026 -0.000114485046 O -0.000397196902 -0.001270365440 0.000500026388 H 0.000034532680 -0.000106984686 0.000010502479 H 0.000186496268 0.000161184122 -0.000027575546 H 0.000114748795 0.000174207253 -0.000046316730 H -0.000013062650 -0.000067515614 0.000074616770 C -0.001418333841 -0.000483600430 -0.000914187565 O -0.000114998283 0.000583461129 0.000861878457 H -0.000426363435 -0.000253136222 -0.000419027012 H 0.000112690594 0.000089698856 0.000103540065 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1339180654 a.u. * Info * Gradient : 9.319288e-04 a.u. (RMS) * Info * 1.755357e-03 a.u. (Max) * Info * Time : 3.08 sec Optimization Step 125 ======================= * 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 -1.251979825158 -0.231790806198 -0.709552747762 C -1.453640063670 -0.017789394242 0.600856121273 O -0.621711120616 -0.284880142430 1.623913302587 H -0.356184588219 -0.723464454070 -1.094730774161 H -2.028828323783 0.045756331667 -1.423362962264 H -2.387560040329 0.431813505058 0.958912033210 H 0.260917842032 -0.537781733966 1.284008166165 C 1.723945315727 0.943851998397 -0.110889332284 O 1.849389171192 -0.158322093962 0.365447176009 H 2.421367986346 1.321297037763 -0.896226589450 H 0.911439678791 1.638026562684 0.201618107281 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001179540004 0.000513916287 -0.000002320405 C 0.000742329097 0.000568195087 -0.000149678995 O -0.000465069973 -0.001154843897 0.000531671131 H 0.000035343685 -0.000084532755 0.000037459134 H 0.000177352515 0.000160216814 -0.000044574289 H 0.000105598947 0.000152761335 -0.000038517863 H 0.000082612381 -0.000042595199 0.000081164213 C -0.001349210052 -0.000537068137 -0.000853363129 O -0.000170362373 0.000579031123 0.000697145782 H -0.000364513266 -0.000217983673 -0.000362905146 H 0.000075321925 0.000068312457 0.000119095611 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1342094524 a.u. * Info * Gradient : 8.805178e-04 a.u. (RMS) * Info * 1.684351e-03 a.u. (Max) * Info * Time : 3.22 sec Optimization Step 126 ======================= * 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 -1.265471739376 -0.237539325767 -0.708953243382 C -1.462112142264 -0.024275065944 0.602152815957 O -0.618149084592 -0.275052337819 1.619643902731 H -0.362750809051 -0.712615610858 -1.098910809307 H -2.051446013525 0.024863830912 -1.418490282278 H -2.400936506725 0.410048627966 0.966102630859 H 0.261627549368 -0.528886647980 1.272524692590 C 1.738935080107 0.948721602313 -0.100505236553 O 1.850952591707 -0.162277664413 0.358297200380 H 2.472160817804 1.348826019695 -0.840577950471 H 0.903610674478 1.627714313136 0.184120419805 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001148123364 0.000462007560 0.000012191350 C 0.000708206816 0.000524165568 -0.000145249176 O -0.000489989673 -0.001014786072 0.000544908619 H 0.000034186552 -0.000066429402 0.000038809389 H 0.000160638584 0.000149712675 -0.000053893373 H 0.000090381393 0.000132447726 -0.000034504685 H 0.000139910371 -0.000028409128 0.000080952576 C -0.001285407765 -0.000512821453 -0.000790963016 O -0.000198191251 0.000512110643 0.000538142677 H -0.000293903648 -0.000190605082 -0.000295971742 H 0.000032830307 0.000035832687 0.000115911776 *** Time spent in gradient calculation: 1.33 sec *** * Info * Energy : -268.1344713239 a.u. * Info * Gradient : 8.183224e-04 a.u. (RMS) * Info * 1.594014e-03 a.u. (Max) * Info * Time : 3.18 sec Optimization Step 127 ======================= * 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 -1.279695370016 -0.243187048137 -0.708236816812 C -1.470758910653 -0.030569031421 0.603593091498 O -0.614733422382 -0.265517335047 1.615008500761 H -0.370549113363 -0.701774080507 -1.103129718988 H -2.074422534434 0.004438521031 -1.413313178671 H -2.413746445973 0.388958524805 0.973970325363 H 0.261779736110 -0.521133387576 1.260500179594 C 1.753933207948 0.953074354290 -0.090522110212 O 1.853427721142 -0.165699511618 0.351665839269 H 2.519521747226 1.373724474234 -0.784915260516 H 0.898392134799 1.618543666120 0.164946526574 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001078251314 0.000395840751 0.000040105914 C 0.000646178097 0.000471515320 -0.000191549977 O -0.000504009743 -0.000841074878 0.000603334780 H 0.000031239114 -0.000032893620 0.000051954073 H 0.000147844060 0.000139609202 -0.000064839145 H 0.000076942658 0.000110099483 -0.000029997893 H 0.000215163463 -0.000044879887 0.000050148106 C -0.001179572355 -0.000647394138 -0.000677153891 O -0.000220202173 0.000584578522 0.000332930711 H -0.000235427176 -0.000150366100 -0.000211287331 H -0.000009497240 0.000017889317 0.000099558504 *** Time spent in gradient calculation: 1.32 sec *** * Info * Energy : -268.1346988590 a.u. * Info * Gradient : 7.595526e-04 a.u. (RMS) * Info * 1.506336e-03 a.u. (Max) * Info * Time : 3.13 sec Optimization Step 128 ======================= * 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 -1.294173104282 -0.248430287256 -0.707456804837 C -1.479301612669 -0.036588676466 0.605225291677 O -0.611647141217 -0.256563612442 1.610080135688 H -0.379743120672 -0.691703746316 -1.107901938050 H -2.097571025356 -0.014960690073 -1.407527565576 H -2.425733326502 0.369002520703 0.982217683618 H 0.261720725284 -0.513304606416 1.248668030985 C 1.768533572973 0.956970004903 -0.081349620382 O 1.856756583738 -0.168680684412 0.345877933073 H 2.561969705912 1.394981850413 -0.732289074308 H 0.895935567667 1.610713803973 0.145492452263 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.001046701855 0.000349899956 0.000043223221 C 0.000583809092 0.000400133666 -0.000074299632 O -0.000478080727 -0.000695452608 0.000481665780 H 0.000035542687 -0.000029343503 0.000027550577 H 0.000119717130 0.000123307382 -0.000062485779 H 0.000058648045 0.000096466135 -0.000026597727 H 0.000184814523 -0.000003306039 0.000077153628 C -0.001084578539 -0.000367174991 -0.000651808252 O -0.000189536035 0.000294128455 0.000254192702 H -0.000169507448 -0.000128785317 -0.000142753008 H -0.000056635820 -0.000032039558 0.000074727442 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1348850683 a.u. * Info * Gradient : 6.577513e-04 a.u. (RMS) * Info * 1.317567e-03 a.u. (Max) * Info * Time : 3.21 sec Optimization Step 129 ======================= * 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 -1.309988006986 -0.253802419092 -0.706572379805 C -1.488094778909 -0.042293296211 0.606831862987 O -0.608507660571 -0.248028805083 1.604757056016 H -0.390110834418 -0.681148566824 -1.111952087874 H -2.121104176919 -0.033657554239 -1.401982211109 H -2.437035333236 0.349955082837 0.991392876051 H 0.261306699481 -0.507214748189 1.235979458484 C 1.783639664343 0.960198429612 -0.072709333295 O 1.860838409280 -0.170865578769 0.340875132819 H 2.601317235213 1.413266035380 -0.681952796916 H 0.897549450679 1.605176999136 0.126451257432 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000812444227 0.000255707152 0.000112461919 C 0.000503194110 0.000340954690 -0.000330139167 O -0.000501103646 -0.000483713093 0.000684411959 H 0.000035339526 0.000047771026 0.000104259203 H 0.000129939896 0.000119165782 -0.000081598932 H 0.000065052621 0.000067382004 -0.000017425504 H 0.000354249001 -0.000088080674 -0.000024860248 C -0.000888032921 -0.001052872855 -0.000416533121 O -0.000219428882 0.000866664970 -0.000054907258 H -0.000158733972 -0.000055832230 -0.000027343370 H -0.000081394114 -0.000003291129 0.000052494540 *** Time spent in gradient calculation: 1.34 sec *** * Info * Energy : -268.1350382479 a.u. * Info * Gradient : 6.925910e-04 a.u. (RMS) * Info * 1.438973e-03 a.u. (Max) * Info * Time : 3.14 sec Optimization Step 130 ======================= * 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 -1.322469647062 -0.257294993268 -0.705939900798 C -1.494933853477 -0.046940249218 0.608548594172 O -0.606529504033 -0.241572681721 1.600171438354 H -0.400567481114 -0.674568641778 -1.117736827539 H -2.141441776883 -0.048089480164 -1.395578628249 H -2.445850285874 0.334966958875 0.998707091722 H 0.261390392797 -0.499031270664 1.226796315200 C 1.795425724096 0.962956710143 -0.066617540612 O 1.864833969079 -0.172850709688 0.337752613166 H 2.629523931167 1.424686366754 -0.646285741964 H 0.900061605384 1.601059451535 0.111830782152 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000942194040 0.000288083634 0.000001301707 C 0.000510980239 0.000256459296 0.000257939234 O -0.000416234255 -0.000482495440 0.000091373692 H 0.000049843115 -0.000042196124 -0.000022201139 H 0.000052382816 0.000088107081 -0.000041944826 H 0.000023011857 0.000077438467 -0.000019737469 H 0.000055335731 0.000123305404 0.000172546849 C -0.000896156815 0.000438285570 -0.000675173874 O -0.000083921888 -0.000500839296 0.000241892551 H -0.000057534175 -0.000094994134 -0.000030351173 H -0.000132293279 -0.000133495617 0.000023284571 *** Time spent in gradient calculation: 1.31 sec *** * Info * Energy : -268.1351354436 a.u. * Info * Gradient : 5.773824e-04 a.u. (RMS) * Info * 1.204596e-03 a.u. (Max) * Info * Time : 2.91 sec Optimization Step 131 ======================= * 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 -1.337879450222 -0.262044576581 -0.705072065478 C -1.502564350507 -0.050985934979 0.609741362579 O -0.603760668174 -0.235286339204 1.595135539863 H -0.411181907911 -0.665191117757 -1.119994064059 H -2.161793251798 -0.062344292729 -1.391469228094 H -2.453992244507 0.321172823539 1.007676482073 H 0.260561363459 -0.497028809442 1.214963886219 C 1.809168911852 0.964617778969 -0.060500694148 O 1.869144086984 -0.173318640531 0.335238598207 H 2.658123397736 1.434487410722 -0.611380079621 H 0.908301259167 1.600802089643 0.098876632674 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000399299445 0.000120409854 0.000185671693 C 0.000411031501 0.000249465176 -0.000610254131 O -0.000477835792 -0.000212918962 0.000828851764 H 0.000046089053 0.000150104702 0.000210671402 H 0.000123637151 0.000101313093 -0.000103135964 H 0.000077299696 0.000029580325 -0.000006192110 H 0.000509435630 -0.000177022894 -0.000127848702 C -0.000576041685 -0.001782563774 -0.000160012563 O -0.000203374268 0.001478324780 -0.000359555196 H -0.000147717573 0.000038450067 0.000117758113 H -0.000119990020 0.000022987889 0.000019396593 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1352207282 a.u. * Info * Gradient : 8.599945e-04 a.u. (RMS) * Info * 1.880149e-03 a.u. (Max) * Info * Time : 3.05 sec Optimization Step 132 ======================= * 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 -1.346007073466 -0.263757465549 -0.704732601498 C -1.506746255488 -0.053736876440 0.611044736900 O -0.602856925175 -0.231730530922 1.591931877594 H -0.419685443497 -0.662628923445 -1.125196243593 H -2.175622002020 -0.070588300796 -1.386226198928 H -2.459079410624 0.312644278118 1.012374941963 H 0.260848983710 -0.490219674835 1.209508770316 C 1.816793227408 0.966284820794 -0.057562869929 O 1.872151293090 -0.174422601290 0.334410202139 H 2.673151346394 1.437952926449 -0.595204367978 H 0.912530246215 1.599781304121 0.091698848485 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000638739783 0.000201773858 0.000012214151 C 0.000449571752 0.000191052186 0.000180133015 O -0.000376026063 -0.000319056219 0.000071616207 H 0.000063186951 0.000011160234 0.000028543965 H 0.000036575501 0.000066217724 -0.000044875605 H 0.000018895240 0.000054166390 -0.000013911913 H 0.000110235478 0.000093012586 0.000130124809 C -0.000654421808 0.000222494284 -0.000535085077 O -0.000057903012 -0.000332544635 0.000115634541 H -0.000037383244 -0.000033255543 0.000056988082 H -0.000152062737 -0.000136136932 -0.000008729877 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1352640655 a.u. * Info * Gradient : 4.222241e-04 a.u. (RMS) * Info * 8.741211e-04 a.u. (Max) * Info * Time : 3.08 sec Optimization Step 133 ======================= * 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 -1.360534432184 -0.267422537110 -0.703996820582 C -1.513763359397 -0.057419578736 0.612424718575 O -0.601094792003 -0.226406715449 1.587090039411 H -0.432168866119 -0.656046410515 -1.129636481378 H -2.195930756875 -0.082434590654 -1.380620448086 H -2.466307744023 0.300651799252 1.020582798458 H 0.260345174020 -0.485432259447 1.199559554725 C 1.829919933852 0.967663039134 -0.053153048973 O 1.876963204775 -0.174816115997 0.333380050396 H 2.696254773287 1.442001063202 -0.572135281872 H 0.923609500945 1.601531261787 0.083298948307 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000386136633 0.000140721341 0.000078704040 C 0.000411178830 0.000141429157 -0.000089880709 O -0.000407088798 -0.000197002680 0.000245511756 H 0.000046549453 0.000065603603 0.000097043677 H 0.000044349332 0.000070065069 -0.000051971253 H 0.000035630140 0.000030204168 -0.000008227113 H 0.000245259250 0.000020089597 0.000038476639 C -0.000471635029 -0.000424480421 -0.000346524189 O -0.000037768284 0.000250271819 -0.000063713768 H -0.000058965692 0.000012608471 0.000109775824 H -0.000157177502 -0.000091281665 -0.000019211611 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1353201222 a.u. * Info * Gradient : 3.524876e-04 a.u. (RMS) * Info * 7.229815e-04 a.u. (Max) * Info * Time : 3.13 sec Optimization Step 134 ======================= * 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 -1.373206778593 -0.270395337141 -0.703481149286 C -1.519597080014 -0.060287792773 0.613700913717 O -0.599560563255 -0.222115663538 1.582489575555 H -0.444170282614 -0.651752255321 -1.134537947411 H -2.214186122185 -0.092544611403 -1.375072643957 H -2.471967979546 0.291520899769 1.027652977328 H 0.260035136801 -0.480825107720 1.190972626589 C 1.841714240633 0.968802438272 -0.049972510850 O 1.880644242623 -0.175098806257 0.333629762154 H 2.715156841965 1.441922979627 -0.558076798232 H 0.935901666279 1.605132576204 0.078597123167 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000283652377 0.000131530985 0.000011866837 C 0.000377552386 0.000119046501 0.000058639214 O -0.000319731670 -0.000176440343 0.000069502136 H 0.000059652326 0.000057312275 0.000077527901 H 0.000023990353 0.000046420865 -0.000038874829 H 0.000033763839 0.000027541200 -0.000008618461 H 0.000160584180 0.000023128742 0.000072484023 C -0.000376252693 -0.000151650608 -0.000369380446 O -0.000028190713 0.000006351583 0.000055673637 H -0.000037479890 0.000038341647 0.000094822842 H -0.000141962579 -0.000104065666 -0.000034202042 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1353599303 a.u. * Info * Gradient : 2.689796e-04 a.u. (RMS) * Info * 5.486401e-04 a.u. (Max) * Info * Time : 3.08 sec Optimization Step 135 ======================= * 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 -1.386568517912 -0.273751380509 -0.703083216762 C -1.525945410155 -0.063083847150 0.614650278273 O -0.598907021056 -0.217851059442 1.577973438508 H -0.456934203392 -0.647805879605 -1.139436265282 H -2.232828750266 -0.102475077374 -1.369695879733 H -2.478060485477 0.282838318101 1.034136880034 H 0.259254846203 -0.475475884419 1.182687707095 C 1.854847905592 0.969879793991 -0.046803349140 O 1.885094969363 -0.175068376078 0.334267758703 H 2.733234014650 1.439072384838 -0.550028198490 H 0.952102258620 1.611306747193 0.079056042064 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000109022790 0.000099959385 0.000013179874 C 0.000379386833 0.000090318322 0.000002551378 O -0.000285980912 -0.000175365025 0.000069565186 H 0.000053275381 0.000075717077 0.000088236288 H 0.000013629997 0.000036490307 -0.000023144924 H 0.000021211606 0.000029575744 -0.000021552156 H 0.000138252287 0.000021667487 0.000048211568 C -0.000242012693 -0.000140146098 -0.000277813912 O 0.000027216775 0.000028795075 0.000085506743 H -0.000039271866 0.000042718212 0.000057931622 H -0.000138822051 -0.000092434268 -0.000051835359 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1353938254 a.u. * Info * Gradient : 2.205638e-04 a.u. (RMS) * Info * 3.941975e-04 a.u. (Max) * Info * Time : 3.07 sec Optimization Step 136 ======================= * 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 -1.398320848953 -0.277019084346 -0.702747354295 C -1.531382210384 -0.065446943093 0.615486614957 O -0.597789206642 -0.213409116162 1.573435213376 H -0.468670761947 -0.645638256309 -1.143978479912 H -2.249350720556 -0.111773190321 -1.364753451834 H -2.482949010420 0.275474261298 1.040217846011 H 0.258672067906 -0.471197800000 1.174846467470 C 1.867538458488 0.970607101110 -0.043885864943 O 1.887176628774 -0.175222977266 0.335287712116 H 2.750969644420 1.433716433026 -0.543965674500 H 0.969803386522 1.619287426301 0.081152218460 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000045522686 0.000113858845 -0.000034207904 C 0.000275489571 0.000056215537 0.000102257287 O -0.000148406629 -0.000126009859 -0.000101487838 H 0.000061048986 0.000041720983 0.000060240734 H 0.000015257296 0.000034389485 -0.000001346973 H 0.000035509254 0.000008445540 -0.000003985709 H 0.000054981172 -0.000032188863 0.000071857068 C -0.000120227151 -0.000034473562 -0.000327084063 O -0.000049973127 -0.000041573567 0.000237639079 H -0.000028118277 0.000082049408 0.000031794859 H -0.000102534507 -0.000084760617 -0.000042602399 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1354181499 a.u. * Info * Gradient : 1.874169e-04 a.u. (RMS) * Info * 3.501814e-04 a.u. (Max) * Info * Time : 3.09 sec Optimization Step 137 ======================= * 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 -1.408901317524 -0.280959833855 -0.702618296644 C -1.537305890095 -0.067349631356 0.615630449570 O -0.599239103280 -0.208979389652 1.570408191782 H -0.478415636045 -0.643555176413 -1.147116128231 H -2.263498471477 -0.121593315149 -1.361484513898 H -2.488921383731 0.269774072940 1.043349360224 H 0.256898146547 -0.464588791716 1.169644862966 C 1.880106780639 0.971648327772 -0.040009073457 O 1.891503778494 -0.175673367815 0.334612205981 H 2.765100305377 1.428920418930 -0.542638662532 H 0.988370364642 1.627591086729 0.091128769176 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000116301581 0.000048576765 -0.000030984828 C 0.000329221680 0.000040775033 0.000024184594 O -0.000244223366 -0.000208952235 0.000049303382 H 0.000040642773 0.000100689434 0.000076817197 H -0.000004060644 0.000016498408 -0.000012348467 H 0.000008386316 0.000049547552 -0.000043295141 H 0.000091263710 0.000031254683 0.000018313581 C -0.000020910865 -0.000074897768 -0.000153990844 O 0.000122258777 0.000047857540 0.000157519918 H -0.000047990532 0.000032564173 -0.000019709728 H -0.000116029704 -0.000064132492 -0.000069881074 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1354352748 a.u. * Info * Gradient : 1.817621e-04 a.u. (RMS) * Info * 3.326175e-04 a.u. (Max) * Info * Time : 3.03 sec Optimization Step 138 ======================= * 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 -1.416562390049 -0.284418717004 -0.702093934703 C -1.540671682935 -0.068698644630 0.616182768638 O -0.597594936835 -0.203909647842 1.566817265848 H -0.486448391488 -0.644299628853 -1.149819058674 H -2.274540729023 -0.130089579612 -1.357710413964 H -2.491757065734 0.265118473407 1.047584063280 H 0.256626692208 -0.461612038703 1.163643831166 C 1.890291352975 0.972021174831 -0.036568366588 O 1.889804571625 -0.176712517769 0.334046747363 H 2.780610547794 1.422674876732 -0.535826100420 H 1.004949118899 1.636223134632 0.096160315805 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000050338734 0.000108459423 0.000015904496 C 0.000165350449 -0.000013010497 0.000079716596 O -0.000023373789 -0.000105297703 -0.000199854464 H 0.000047037711 0.000028868949 0.000027384763 H 0.000011756464 0.000033789428 0.000018809408 H 0.000027314242 0.000003596741 -0.000000825983 H -0.000018543509 -0.000065461119 0.000066929907 C 0.000027574926 0.000059026710 -0.000281258962 O -0.000068856476 -0.000038219337 0.000336576499 H -0.000012324492 0.000071008509 -0.000014659543 H -0.000057518774 -0.000061827258 -0.000050625290 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1354472650 a.u. * Info * Gradient : 1.740503e-04 a.u. (RMS) * Info * 3.456670e-04 a.u. (Max) * Info * Time : 3.10 sec Optimization Step 139 ======================= * 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 -1.423489176861 -0.288899049891 -0.701951286432 C -1.545146934131 -0.069749103748 0.615978798877 O -0.599119924190 -0.198490820345 1.564726181581 H -0.492421428287 -0.645016236261 -1.150767612594 H -2.283592389748 -0.139934102746 -1.356034323271 H -2.496463972327 0.261178210699 1.049043385002 H 0.254600084076 -0.456580867942 1.160771214746 C 1.900733882669 0.973176634693 -0.030804892292 O 1.891536266621 -0.178416710740 0.330590682124 H 2.792254100857 1.419627357648 -0.531641786567 H 1.022616137088 1.644746660357 0.113150800785 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000116112453 0.000057311804 -0.000079760666 C 0.000176439621 0.000015763635 0.000160539446 O -0.000152276716 -0.000115891786 -0.000187610136 H 0.000047452805 0.000038538329 0.000041304456 H 0.000004647543 0.000042418135 0.000011344577 H 0.000032210793 -0.000014728824 0.000007550526 H 0.000007418254 -0.000049278513 0.000085083438 C 0.000089710582 0.000063053701 -0.000316215737 O 0.000034225161 -0.000040528616 0.000313391029 H -0.000015879445 0.000065307658 -0.000003963731 H -0.000054345281 -0.000039019621 -0.000031151105 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1354586526 a.u. * Info * Gradient : 1.891482e-04 a.u. (RMS) * Info * 3.346881e-04 a.u. (Max) * Info * Time : 3.05 sec Optimization Step 140 ======================= * 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 -1.428726585048 -0.294812264151 -0.700817348506 C -1.547804357313 -0.070219108877 0.616293716253 O -0.598497651171 -0.192536694088 1.563071819392 H -0.497506233944 -0.648899872948 -1.150919630303 H -2.290928091713 -0.151668448604 -1.353486532462 H -2.498828085136 0.260836327401 1.050024783909 H 0.254036003083 -0.451108504833 1.156778521940 C 1.908892183881 0.974870287827 -0.024001874803 O 1.890107514720 -0.180464297603 0.324515048711 H 2.801591507274 1.417028138913 -0.526453444870 H 1.039045972135 1.654058718585 0.133692518389 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000077436768 0.000051219148 0.000060667435 C 0.000085923843 -0.000045130118 0.000045877955 O -0.000085061965 -0.000184029839 -0.000001569091 H 0.000021987257 0.000075630540 -0.000004990785 H 0.000001487221 0.000007642992 -0.000009162934 H -0.000015141772 0.000058593765 -0.000038676760 H 0.000028986136 0.000012617298 -0.000014393886 C 0.000038998505 0.000022572877 -0.000155502770 O 0.000092329290 0.000079175222 0.000202527632 H -0.000006507625 -0.000011052139 -0.000014082989 H -0.000027121696 -0.000043061818 -0.000069202745 *** Time spent in gradient calculation: 1.51 sec *** * Info * Energy : -268.1354712107 a.u. * Info * Gradient : 1.233737e-04 a.u. (RMS) * Info * 2.362432e-04 a.u. (Max) * Info * Time : 3.19 sec Optimization Step 141 ======================= * 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 -1.432044455354 -0.302096813812 -0.699885344456 C -1.549465229962 -0.070227489588 0.616046832624 O -0.597788928228 -0.185147988774 1.561775098798 H -0.500733523566 -0.656511289445 -1.149435517796 H -2.295522811940 -0.163816382229 -1.351957059714 H -2.500245354170 0.260789826235 1.050237106109 H 0.253232064449 -0.447780902761 1.154971209671 C 1.915781489052 0.977625192887 -0.012429250501 O 1.886826196937 -0.184089403133 0.313369062636 H 2.806846686668 1.417751561454 -0.519458685943 H 1.058051598260 1.665215641054 0.173054351972 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000003195227 0.000027256678 0.000020729157 C 0.000029921044 -0.000027669137 0.000020117417 O -0.000132443102 -0.000124670286 0.000029667418 H -0.000011888300 0.000040179348 0.000007053892 H 0.000000391061 0.000052359606 -0.000018507766 H -0.000000623075 -0.000007769791 0.000008262751 H 0.000039208542 0.000009298577 0.000018814449 C -0.000046941107 0.000030067371 -0.000181622122 O 0.000166706675 0.000077805925 0.000130874703 H 0.000018406607 -0.000059123810 0.000024358334 H -0.000004480506 0.000005225474 -0.000058099948 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1354891441 a.u. * Info * Gradient : 1.124628e-04 a.u. (RMS) * Info * 2.257722e-04 a.u. (Max) * Info * Time : 3.05 sec Optimization Step 142 ======================= * 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 -1.433641750455 -0.310640746925 -0.698375010863 C -1.548758138723 -0.069096815058 0.615956330199 O -0.594847451436 -0.178092185390 1.560562421457 H -0.503127493474 -0.668039423066 -1.147292074623 H -2.298394031642 -0.177429954280 -1.349822960549 H -2.498304878904 0.266105329929 1.049602324601 H 0.253825322511 -0.446798867821 1.152831308253 C 1.918899812846 0.980706827363 0.000174617367 O 1.881413422018 -0.187629051220 0.300479661716 H 2.805548386145 1.421398407056 -0.514016493561 H 1.073926379120 1.674269007187 0.218837997824 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000064241660 0.000060237516 0.000050144091 C -0.000025762600 -0.000026487706 0.000040351369 O -0.000084643754 -0.000123132137 0.000061811488 H 0.000002919749 0.000031117730 -0.000040194920 H 0.000008284969 0.000017964462 -0.000021855372 H -0.000007287357 0.000006129628 0.000000234261 H 0.000033925627 -0.000005766370 0.000007818490 C -0.000063354296 0.000040709573 -0.000235895053 O 0.000084007083 0.000060215907 0.000135474469 H 0.000030011512 -0.000047187827 0.000040637942 H 0.000019393828 0.000007046087 -0.000038161566 *** Time spent in gradient calculation: 1.32 sec *** * Info * Energy : -268.1355080279 a.u. * Info * Gradient : 1.133068e-04 a.u. (RMS) * Info * 2.476237e-04 a.u. (Max) * Info * Time : 3.02 sec Optimization Step 143 ======================= * 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 -1.435805017843 -0.319057785460 -0.697048042512 C -1.547696856134 -0.067537243996 0.615595729634 O -0.591534708445 -0.171646423530 1.558784208035 H -0.506383837369 -0.680531477441 -1.144970806280 H -2.301739545048 -0.189157179930 -1.347565899081 H -2.495532971922 0.272512739414 1.049154107802 H 0.254653649449 -0.447397263787 1.150707444333 C 1.920589438293 0.983417180395 0.013088013968 O 1.877381433320 -0.190923677050 0.288269739825 H 2.800280708516 1.426786575907 -0.510655643720 H 1.087604367363 1.679848793796 0.265905101508 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000054507550 0.000048403100 0.000015910819 C 0.000012574877 0.000005355841 0.000045435373 O -0.000070597116 -0.000102598874 -0.000000627524 H 0.000024068035 0.000028303523 -0.000008744334 H 0.000007276912 0.000026227839 -0.000002211278 H -0.000009483779 -0.000018716350 0.000003594343 H 0.000015343076 -0.000027951235 0.000043331359 C -0.000032191029 0.000083683850 -0.000179428644 O 0.000026806576 0.000023694913 0.000118979761 H 0.000024021776 -0.000044347539 0.000003174441 H 0.000008771068 -0.000001871476 -0.000039549297 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1355245475 a.u. * Info * Gradient : 8.982189e-05 a.u. (RMS) * Info * 2.005839e-04 a.u. (Max) * Info * Time : 3.06 sec Optimization Step 144 ======================= * 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 -1.439217962991 -0.328116541366 -0.695947849259 C -1.546955536303 -0.065902147331 0.614862959188 O -0.587899921928 -0.165017836926 1.556034961612 H -0.511531794349 -0.694557458839 -1.143505071555 H -2.306688943809 -0.201821937847 -1.345098475602 H -2.492435379651 0.280582598995 1.048415332729 H 0.255457564804 -0.447537397567 1.146746602526 C 1.922638046633 0.986238010373 0.027280940578 O 1.874058212198 -0.193679560967 0.276441250216 H 2.795126015471 1.434381183732 -0.504364359821 H 1.101282684131 1.683485293368 0.313755163212 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000048689427 0.000083173697 0.000001959448 C 0.000018677908 -0.000049443260 0.000066402754 O -0.000044853873 -0.000083020676 0.000025916360 H 0.000033216750 0.000025429638 -0.000017222942 H 0.000017937027 0.000004857606 0.000004787523 H -0.000003611813 0.000011116563 -0.000014202811 H -0.000000068043 -0.000014437346 0.000004139906 C 0.000052467755 -0.000009969698 -0.000149221649 O -0.000041884093 0.000039271899 0.000129863410 H -0.000014962961 0.000014170634 -0.000022133313 H -0.000004084828 0.000000311552 -0.000029375855 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1355395687 a.u. * Info * Gradient : 8.318911e-05 a.u. (RMS) * Info * 1.584909e-04 a.u. (Max) * Info * Time : 3.10 sec Optimization Step 145 ======================= * 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 -1.444423815135 -0.337615997885 -0.695055195275 C -1.547085723275 -0.064261691380 0.613740072127 O -0.584352062150 -0.157842643867 1.552127556699 H -0.518480396212 -0.708660572321 -1.142466869472 H -2.313823052273 -0.214996157775 -1.342328875648 H -2.489989659217 0.287944313833 1.048189117048 H 0.255712920106 -0.448136213163 1.141697478543 C 1.926500993605 0.988940054727 0.043606597312 O 1.871544902345 -0.196283718588 0.264740928719 H 2.793716493818 1.442552362944 -0.492010649312 H 1.116149585019 1.685548616400 0.361282201883 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000045372630 0.000083168260 0.000008364335 C 0.000013640762 -0.000061036157 0.000020085918 O 0.000020966702 -0.000043111345 -0.000015586594 H 0.000036703189 0.000021817472 0.000005757157 H 0.000012950715 0.000012042583 0.000010101814 H 0.000010865613 -0.000000056162 -0.000006407896 H -0.000044191982 -0.000019559094 0.000027846970 C 0.000046042708 -0.000014764930 -0.000041652250 O -0.000038067037 0.000025435288 0.000088946039 H -0.000026179150 0.000012162113 -0.000054613519 H -0.000015329493 0.000007055167 -0.000039681106 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1355527114 a.u. * Info * Gradient : 6.119889e-05 a.u. (RMS) * Info * 1.000372e-04 a.u. (Max) * Info * Time : 3.21 sec Optimization Step 146 ======================= * 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 -1.449157357599 -0.344412868830 -0.694494035935 C -1.547971252748 -0.063409559813 0.612944655684 O -0.582183331971 -0.152816739844 1.548923718180 H -0.524591443625 -0.718219270539 -1.142515774184 H -2.320295422263 -0.225046872432 -1.340039994419 H -2.489153857536 0.292381375182 1.048203301297 H 0.255618252519 -0.447370788091 1.136827352742 C 1.930635211604 0.990921114755 0.055152981732 O 1.870460810096 -0.197478459337 0.257056952274 H 2.796623609693 1.448668823814 -0.478907796048 H 1.126716760351 1.686459891790 0.390985183421 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000081609755 0.000079700575 -0.000021615356 C -0.000020891274 -0.000052870325 0.000058813758 O 0.000027484551 -0.000027579057 0.000045433275 H 0.000023902213 0.000014579888 -0.000018538341 H 0.000016126023 -0.000002860478 0.000009528215 H -0.000002129220 0.000013506749 -0.000012271640 H -0.000026117298 -0.000009049247 -0.000021574658 C 0.000001965770 -0.000053961377 -0.000081327733 O -0.000012994086 0.000028264784 0.000088419672 H -0.000020476126 0.000027806943 -0.000027483468 H -0.000004895092 0.000006474062 -0.000015134855 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1355603402 a.u. * Info * Gradient : 6.561775e-05 a.u. (RMS) * Info * 1.161015e-04 a.u. (Max) * Info * Time : 3.06 sec Optimization Step 147 ======================= * 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 -1.455496004730 -0.351326778934 -0.693864131488 C -1.549475152651 -0.062554111690 0.612098825795 O -0.580141590253 -0.147452922503 1.545123376488 H -0.532276389213 -0.727198357014 -1.142967011509 H -2.328779167304 -0.235127779223 -1.337120921439 H -2.488725090964 0.296201689612 1.049022468749 H 0.255233257089 -0.446828986139 1.131665830762 C 1.936710597531 0.992444269156 0.067263376601 O 1.869643650512 -0.198780633128 0.249511557831 H 2.803364746578 1.453049051642 -0.463239480885 H 1.139096734937 1.687355031330 0.419008083099 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000071482651 0.000052578713 0.000030669950 C -0.000019675823 -0.000029735659 -0.000031260880 O 0.000050854864 -0.000006204408 0.000039690174 H 0.000015772802 0.000021906075 -0.000013779661 H 0.000004221271 0.000004368343 0.000002007984 H 0.000010167352 -0.000002994137 -0.000000011376 H -0.000029932671 -0.000018401537 0.000009824550 C -0.000084528874 0.000006069854 -0.000038422495 O 0.000041806157 0.000006927161 0.000041124194 H 0.000007100618 -0.000016669403 -0.000019955004 H -0.000002908401 0.000006465457 -0.000014667502 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1355668899 a.u. * Info * Gradient : 5.291807e-05 a.u. (RMS) * Info * 9.388789e-05 a.u. (Max) * Info * Time : 3.06 sec Optimization Step 148 ======================= * 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 -1.462325357723 -0.358304948265 -0.693172112591 C -1.551591168017 -0.062042095239 0.611445985381 O -0.578412334901 -0.142449639071 1.541102927403 H -0.540489576117 -0.736277115933 -1.143437229130 H -2.337755800132 -0.245568808201 -1.334116107577 H -2.489049225040 0.299395911714 1.050032238444 H 0.254825100677 -0.444858879969 1.125408438549 C 1.944135696291 0.993986439732 0.078776955552 O 1.868714528368 -0.199439222996 0.242369622262 H 2.811953378346 1.456542777088 -0.448077699418 H 1.153661672891 1.689019690324 0.446053183043 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000097726497 0.000020446278 -0.000034139278 C -0.000060194226 0.000020267317 0.000054673315 O 0.000038177895 -0.000008900489 0.000061438698 H 0.000006405571 0.000010511680 -0.000028011807 H 0.000011376334 -0.000000504246 0.000000749077 H -0.000010927930 0.000000308342 0.000001530258 H 0.000020297156 -0.000010595778 -0.000031529964 C -0.000115897363 -0.000022583299 -0.000100555910 O 0.000050355966 0.000018392887 0.000055465486 H 0.000013724846 -0.000004342208 0.000014213779 H 0.000014537636 0.000001451549 0.000011549323 *** Time spent in gradient calculation: 1.37 sec *** * Info * Energy : -268.1355721818 a.u. * Info * Gradient : 7.194421e-05 a.u. (RMS) * Info * 1.550925e-04 a.u. (Max) * Info * Time : 3.10 sec Optimization Step 149 ======================= * 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 -1.467592297966 -0.362715368979 -0.692878425091 C -1.553220684692 -0.061682874744 0.610730237987 O -0.577722367965 -0.139085643231 1.538294732026 H -0.546650329312 -0.741678946038 -1.144191167722 H -2.344651304558 -0.252033155294 -1.331961402295 H -2.489302362549 0.301722001596 1.050551250535 H 0.254058742747 -0.444091703396 1.121761521835 C 1.950627167717 0.994573785485 0.086963719364 O 1.867944981367 -0.200085781441 0.237655621314 H 2.819637575894 1.457199912431 -0.437865145643 H 1.165689338203 1.690464982907 0.464416639981 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000025860835 0.000033864494 0.000060189812 C 0.000020366559 -0.000030081770 -0.000064374791 O 0.000033672483 0.000000969313 0.000031077704 H 0.000012323968 0.000023135367 -0.000015616346 H 0.000003093419 0.000000967726 -0.000002067887 H 0.000017391600 0.000001666120 -0.000000640936 H -0.000015556990 -0.000012716135 0.000016735117 C -0.000076612983 0.000032556486 -0.000041392933 O 0.000034750706 -0.000012300003 0.000028438782 H 0.000012971256 -0.000016243766 -0.000004591481 H -0.000001716813 0.000002530263 -0.000002143281 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -268.1355752094 a.u. * Info * Gradient : 4.881849e-05 a.u. (RMS) * Info * 9.296692e-05 a.u. (Max) * Info * Time : 3.05 sec Optimization Step 150 ======================= * 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 -1.473073504282 -0.367959293043 -0.692451478684 C -1.555534482068 -0.061672531132 0.610185120904 O -0.577096348041 -0.135757217831 1.535055914161 H -0.552894453650 -0.748389858374 -1.144140665883 H -2.351502165420 -0.259838263431 -1.330065856824 H -2.490468884268 0.303066971043 1.051371367245 H 0.253391517889 -0.441689923171 1.116529364476 C 1.958024773547 0.995732545467 0.095745928561 O 1.867091652383 -0.199975788118 0.232496948167 H 2.828353173304 1.458413564195 -0.426837681456 H 1.179618521016 1.692635157331 0.484712435379 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000061161843 -0.000002086124 -0.000047449434 C -0.000036391935 0.000041072745 0.000059689152 O 0.000023304824 -0.000026642225 0.000016300397 H 0.000008429390 -0.000000293592 -0.000000408601 H 0.000012352556 0.000008047295 0.000001879883 H -0.000005843537 -0.000008144865 0.000007021408 H 0.000024624933 0.000008406199 -0.000019881577 C -0.000059123479 -0.000019063708 -0.000038373427 O 0.000025229079 0.000021510037 0.000027482996 H 0.000004914828 0.000000635859 -0.000000891077 H 0.000009227923 0.000000989594 -0.000000425443 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1355779079 a.u. * Info * Gradient : 4.562828e-05 a.u. (RMS) * Info * 8.108106e-05 a.u. (Max) * Info * Time : 3.18 sec Optimization Step 151 ======================= * 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 -1.478446080337 -0.371924095096 -0.692409667025 C -1.557433968455 -0.061475542021 0.609316640156 O -0.576891656624 -0.132840399314 1.532231910990 H -0.559211768207 -0.753220714577 -1.145363735607 H -2.358525347037 -0.265821243629 -1.328090607060 H -2.491057686731 0.305326551251 1.051524985973 H 0.252184837148 -0.441137643725 1.112792920515 C 1.965434159834 0.996269433821 0.104169528342 O 1.866336326799 -0.200216225565 0.227897979625 H 2.837730639638 1.458761810448 -0.415284291064 H 1.192652620273 1.694075534270 0.502727125848 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000014173458 0.000036665700 0.000035841874 C 0.000067810423 -0.000050953895 -0.000031057415 O -0.000007981595 -0.000000651590 0.000019390691 H 0.000013181017 0.000011612570 -0.000003522650 H 0.000005916644 -0.000004166603 -0.000000483242 H 0.000016145026 0.000013834836 -0.000007109112 H -0.000008932819 -0.000010748778 0.000013907991 C 0.000019689571 0.000011882941 -0.000048983785 O -0.000015001723 0.000000994895 0.000024485135 H -0.000002653043 0.000014143014 0.000001791652 H -0.000005621621 0.000001556895 0.000000536011 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1355795702 a.u. * Info * Gradient : 3.895517e-05 a.u. (RMS) * Info * 9.032782e-05 a.u. (Max) * Info * Time : 3.18 sec Optimization Step 152 ======================= * 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 -1.482627550710 -0.376048151681 -0.691794688625 C -1.559194523159 -0.061709157155 0.609141505285 O -0.576248860618 -0.130281575564 1.529846239275 H -0.563873491186 -0.758064109542 -1.145123876904 H -2.363819176210 -0.272000216515 -1.326269687215 H -2.492034854397 0.305504977352 1.052648757941 H 0.251926671999 -0.438980595175 1.108899865750 C 1.970659031767 0.997178838006 0.110160066126 O 1.865950127664 -0.199777996812 0.224233287171 H 2.844052570577 1.459475097461 -0.407640742000 H 1.202228896166 1.695462282405 0.516193553844 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000029422335 -0.000003521485 -0.000004773884 C -0.000012557491 0.000025248553 0.000001949198 O 0.000019796118 -0.000032651072 -0.000003058605 H 0.000005756242 -0.000003957294 0.000015105587 H 0.000007805192 0.000011912963 0.000001550391 H 0.000004919327 -0.000008900702 0.000005974041 H 0.000011523013 0.000013811965 0.000002885683 C -0.000018503031 0.000010375934 0.000013440664 O 0.000011269846 0.000012652717 -0.000003905236 H 0.000004816648 -0.000004009667 -0.000013159153 H 0.000004558080 0.000003253175 -0.000011950444 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1355804936 a.u. * Info * Gradient : 2.223842e-05 a.u. (RMS) * Info * 3.830579e-05 a.u. (Max) * Info * Time : 3.04 sec Optimization Step 153 ======================= * 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 -1.508863700974 -0.349248711514 -0.706149681840 C -1.566941801028 -0.058341427137 0.601252782905 O -0.572063471564 -0.152002922549 1.507058643991 H -0.599379172979 -0.730789095088 -1.178327853588 H -2.396927023376 -0.226514324818 -1.327549498010 H -2.490923548829 0.308096693343 1.063615778789 H 0.246694633032 -0.460755027727 1.068345698027 C 1.981296355821 1.004400780816 0.117227263127 O 1.863179657671 -0.194848016395 0.183116287664 H 2.856542050874 1.476910785844 -0.388108671689 H 1.224949117911 1.694426073333 0.558246594171 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000243422426 0.000014713452 -0.000121750570 C -0.000200154317 0.000049960255 0.000257324203 O 0.000095453068 0.000125660587 0.000028008805 H -0.000072764251 -0.000090413310 -0.000064225428 H 0.000033661354 0.000014176300 0.000014059394 H -0.000053036162 -0.000015740679 0.000015080667 H -0.000133098113 -0.000265551814 -0.000114825767 C -0.000095024051 0.000148346833 -0.000067022424 O 0.000118249984 0.000142121881 0.000054549788 H 0.000021792656 -0.000068254593 0.000012264562 H 0.000104397803 -0.000028688500 -0.000014777265 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1355789163 a.u. * Info * Gradient : 1.959814e-04 a.u. (RMS) * Info * 3.298083e-04 a.u. (Max) * Info * Time : 3.13 sec Optimization Step 154 ======================= * 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 -1.489175101154 -0.381378755600 -0.694682532178 C -1.563009845431 -0.061537581490 0.605029568284 O -0.577885420376 -0.125343962854 1.523816593773 H -0.570784201167 -0.763696720012 -1.148561207061 H -2.371902739498 -0.281003003738 -1.327609617673 H -2.495125900864 0.306819689365 1.049105882598 H 0.249354581915 -0.435668560986 1.102238373996 C 1.975406656303 0.998687721563 0.114106170057 O 1.863820914056 -0.198599745208 0.217720418685 H 2.850867998052 1.460630353700 -0.400488006731 H 1.211402155996 1.697627941070 0.527380193204 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000014157277 -0.000005632462 -0.000010455636 C 0.000037296191 -0.000001969892 0.000006564128 O -0.000011008514 -0.000021335827 0.000005911570 H 0.000011052225 0.000004093053 0.000011428405 H 0.000007189812 0.000005274424 -0.000000533070 H 0.000009670843 0.000004004379 0.000000158164 H 0.000017743438 0.000012129392 0.000009399740 C 0.000025984345 0.000007551308 -0.000013884668 O -0.000011836739 0.000007560362 -0.000001538833 H -0.000000073017 0.000009695976 -0.000000332016 H -0.000003317684 0.000002614670 -0.000003101507 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1355808900 a.u. * Info * Gradient : 2.055197e-05 a.u. (RMS) * Info * 3.792063e-05 a.u. (Max) * Info * Time : 3.33 sec Optimization Step 155 ======================= * 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 -1.493628803348 -0.381846473530 -0.696334543615 C -1.565031135588 -0.061353654917 0.603328630674 O -0.578048517767 -0.125177452139 1.520162960144 H -0.576106486554 -0.764521526590 -1.151703125338 H -2.377428011014 -0.281530875961 -1.327770238298 H -2.496177393290 0.307451371640 1.049066935362 H 0.248006122915 -0.436448934294 1.096988425476 C 1.978264896475 0.998962440592 0.116379303423 O 1.863058510625 -0.198569962337 0.212887102675 H 2.854790316954 1.461217673008 -0.396117135539 H 1.216774854106 1.697723950573 0.534532332461 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000006010246 -0.000004086491 -0.000000293466 C 0.000016990534 0.000006524043 0.000020180353 O -0.000002909403 -0.000007698126 -0.000006896394 H 0.000005268066 -0.000004517230 0.000004500489 H 0.000010160594 0.000005108608 0.000000851946 H 0.000002684009 -0.000000015391 0.000001815528 H 0.000005110639 -0.000014342871 -0.000000385943 C 0.000016400395 0.000026933496 -0.000015017561 O -0.000001493246 0.000019650334 0.000000424903 H 0.000003009393 -0.000000395191 0.000001922180 H 0.000006867077 -0.000003191659 -0.000004055741 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -268.1355810306 a.u. * Info * Gradient : 1.663185e-05 a.u. (RMS) * Info * 3.492726e-05 a.u. (Max) * Info * Time : 3.05 sec Optimization Step 156 ======================= * 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 -1.495270715964 -0.388701201747 -0.696960518884 C -1.567015191469 -0.060889871549 0.600787999627 O -0.579742405275 -0.117381484387 1.517852420092 H -0.576814289633 -0.771477585670 -1.150364883722 H -2.379419489672 -0.293910461533 -1.328772795764 H -2.498821565190 0.308458480218 1.044661616822 H 0.246867383699 -0.429595949785 1.096448769091 C 1.979991522286 1.000351318537 0.117825185882 O 1.861879421331 -0.197034991111 0.212807708390 H 2.857521076379 1.461204351679 -0.394226750670 H 1.220142508919 1.700337966732 0.536979794270 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000026785635 -0.000006994778 0.000044202138 C 0.000037113337 -0.000008873063 -0.000048361869 O -0.000008260587 -0.000027319791 -0.000009652562 H 0.000011269453 0.000008943854 0.000011686027 H 0.000003534193 0.000005543804 -0.000002404682 H 0.000015101187 0.000001948102 0.000000563410 H 0.000026860489 0.000034976856 0.000020917174 C 0.000021194498 0.000009947368 0.000007797632 O -0.000011164238 -0.000008767762 -0.000016125466 H 0.000005004837 0.000010349540 -0.000002889667 H -0.000005903402 0.000003868565 -0.000002508938 *** Time spent in gradient calculation: 1.40 sec *** * Info * Energy : -268.1355805020 a.u. * Info * Gradient : 3.260961e-05 a.u. (RMS) * Info * 6.160358e-05 a.u. (Max) * Info * Time : 2.98 sec Optimization Step 157 ======================= * 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 -1.499036776410 -0.379110014930 -0.700519932476 C -1.567421544524 -0.058419041137 0.599222869244 O -0.578165641548 -0.121876720289 1.513815292979 H -0.582657213508 -0.761606766513 -1.158316412384 H -2.384428521284 -0.278840775295 -1.329763830578 H -2.497477181106 0.310494583443 1.047105365993 H 0.246806953783 -0.433383285360 1.088751294894 C 1.980943117996 1.003422904371 0.118501916551 O 1.862287944193 -0.194584730645 0.204423781184 H 2.857861764287 1.467595434169 -0.391672490912 H 1.222488991210 1.700735231685 0.544523304810 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000046736001 -0.000004327947 0.000007722485 C -0.000048173456 -0.000021331708 -0.000010433164 O 0.000029909292 0.000007079395 0.000032516356 H -0.000021367132 -0.000010559044 -0.000014625986 H 0.000001664385 0.000011801725 -0.000001616690 H 0.000009651462 0.000006232659 -0.000000392530 H 0.000001773791 -0.000000971655 0.000007429833 C -0.000031834919 0.000024704949 0.000024513035 O 0.000043207146 -0.000004014015 -0.000024130512 H 0.000018297600 0.000005231276 -0.000010445393 H 0.000017146776 0.000010324182 -0.000008365476 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1355809789 a.u. * Info * Gradient : 3.554646e-05 a.u. (RMS) * Info * 5.370824e-05 a.u. (Max) * Info * Time : 2.95 sec Optimization Step 158 ======================= * 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 -1.493581581347 -0.378306828492 -0.703648582199 C -1.569151965770 -0.052699190236 0.594582790086 O -0.585415062190 -0.116301595394 1.514951851970 H -0.575305106680 -0.765276735068 -1.153894819966 H -2.374616316884 -0.278225437809 -1.338955109681 H -2.500882775132 0.320397805809 1.035551766620 H 0.241015723285 -0.431549436786 1.095310587540 C 1.980836687652 0.999288745792 0.120656661944 O 1.859349410736 -0.197953865256 0.212604399632 H 2.860900191998 1.459114337020 -0.387941062683 H 1.221663152616 1.700194005207 0.539371912249 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C 0.000060078156 -0.000013388982 -0.000073878998 C -0.000039626987 0.000074988808 0.000189999773 O -0.000094827281 0.000000963938 -0.000040435602 H 0.000015562189 -0.000020931629 -0.000008118767 H 0.000020198565 -0.000010763903 0.000003118487 H -0.000029932363 0.000004395225 -0.000007713943 H 0.000092152252 -0.000075078993 0.000001789907 C 0.000069357364 0.000019233711 -0.000016576838 O -0.000029696396 0.000065967781 -0.000040911851 H -0.000003049010 0.000008193141 0.000013843676 H 0.000006772899 -0.000031149395 -0.000017074191 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1355800122 a.u. * Info * Gradient : 9.219222e-05 a.u. (RMS) * Info * 2.080710e-04 a.u. (Max) * Info * Time : 3.15 sec Optimization Step 159 ======================= * 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 -1.495128925013 -0.379845760812 -0.699100263602 C -1.567408231985 -0.054101471263 0.599230414012 O -0.581109677900 -0.115426663682 1.516856831081 H -0.576908532171 -0.764226207746 -1.151692463060 H -2.378132422039 -0.281916480218 -1.331976890355 H -2.498717782786 0.316827423853 1.042909360848 H 0.244647922827 -0.429501923669 1.095149885482 C 1.979848870947 1.000760006071 0.116748517537 O 1.859884233882 -0.196342965589 0.212545490380 H 2.857991708764 1.459943427927 -0.395582761941 H 1.221080844420 1.702073472636 0.535650083769 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000056418055 -0.000025437884 -0.000036925862 C 0.000116210503 0.000062464217 0.000089109902 O -0.000024868462 -0.000023114636 -0.000059971939 H 0.000043118644 0.000012844918 0.000031337711 H 0.000019891933 -0.000012931760 0.000000924850 H -0.000012150154 -0.000005442142 0.000003270295 H -0.000004222012 -0.000037698690 -0.000023032446 C 0.000096924538 -0.000000560561 -0.000065342032 O -0.000070941356 0.000071863165 0.000030849214 H -0.000028933991 -0.000007796884 0.000021704410 H -0.000010772372 -0.000011157758 0.000011419145 *** Time spent in gradient calculation: 1.41 sec *** * Info * Energy : -268.1355804835 a.u. * Info * Gradient : 7.837590e-05 a.u. (RMS) * Info * 1.592081e-04 a.u. (Max) * Info * Time : 2.96 sec Optimization Step 160 ======================= * 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 -1.496212479716 -0.380405101850 -0.700137002361 C -1.566945010171 -0.054573748348 0.597788694922 O -0.580781415352 -0.113879175142 1.516212398190 H -0.579605832216 -0.765337201497 -1.155159099197 H -2.380462438610 -0.281103832898 -1.331225459116 H -2.497799390550 0.316978490741 1.041574486910 H 0.245609616076 -0.426476413201 1.095380039038 C 1.980211499369 1.000114557843 0.118035358112 O 1.861949402199 -0.197318127607 0.213276441771 H 2.857836231661 1.460210034430 -0.394857341908 H 1.220958183635 1.701102230656 0.536784329497 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000037008845 0.000076546515 0.000392109425 C 0.000063787231 -0.000271175651 -0.000650316819 O 0.000259896109 -0.000028229755 0.000171404323 H -0.000084788815 0.000023132096 0.000005336788 H -0.000028558725 0.000050980656 -0.000013562848 H 0.000110901996 0.000000840289 -0.000006289042 H -0.000229696386 0.000185343661 0.000101994259 C -0.000156217868 0.000067932508 0.000177183037 O 0.000103545555 -0.000202145523 -0.000076795760 H 0.000068095431 0.000009484589 -0.000071909693 H -0.000002202090 0.000110736019 -0.000025164311 *** Time spent in gradient calculation: 1.43 sec *** * Info * Energy : -268.1355793911 a.u. * Info * Gradient : 3.046783e-04 a.u. (RMS) * Info * 7.074723e-04 a.u. (Max) * Info * Time : 3.04 sec Optimization Step 161 ======================= * 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 -1.495568494878 -0.380072102804 -0.699600167035 C -1.567156503901 -0.054329742278 0.598503555044 O -0.581075210504 -0.114551137155 1.516757284499 H -0.578230650118 -0.764720544777 -1.153538873521 H -2.379242114335 -0.281460193193 -1.331527832008 H -2.498291123037 0.316851255910 1.042137801012 H 0.245113757320 -0.427854965762 1.095726477568 C 1.979989434433 1.000400763383 0.117337711054 O 1.860990171937 -0.196897230734 0.212836362644 H 2.857886478356 1.460072001362 -0.395293287911 H 1.220965066096 1.701563047104 0.536119667867 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000041078958 0.000034540021 0.000208588886 C 0.000071009702 -0.000112851881 -0.000335706235 O 0.000130949755 -0.000027854385 0.000078491659 H -0.000032501865 0.000018104723 0.000010710229 H -0.000005991883 0.000018561407 -0.000006314382 H 0.000059429298 -0.000005848281 -0.000003139762 H -0.000120558987 0.000082216494 0.000057198815 C -0.000060279627 0.000055709364 0.000076284697 O 0.000033733229 -0.000101467553 -0.000037672874 H 0.000035911080 0.000003324761 -0.000033815152 H -0.000002823898 0.000058823949 -0.000010852624 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -268.1355803768 a.u. * Info * Gradient : 1.544643e-04 a.u. (RMS) * Info * 3.612155e-04 a.u. (Max) * Info * Time : 2.91 sec Optimization Step 162 ======================= * 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 -1.495706672933 -0.379996518199 -0.699556809210 C -1.567406840788 -0.054275601556 0.598633908222 O -0.580856475349 -0.114793445928 1.516154485158 H -0.577966178971 -0.764583021424 -1.152805168030 H -2.379102000048 -0.281430246557 -1.331857391426 H -2.498441133481 0.316957308115 1.042547124649 H 0.245022663415 -0.428063154343 1.094391199651 C 1.980100292231 1.000346709169 0.117389689737 O 1.860863587620 -0.196827161390 0.213133124289 H 2.857842577817 1.460170083247 -0.395211816561 H 1.221049137428 1.701432508883 0.536222569903 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z C -0.000019682886 0.000006136950 0.000120689333 C 0.000090984242 -0.000084056673 -0.000148492072 O 0.000088387207 -0.000030911300 -0.000033467731 H 0.000002035934 0.000016169718 0.000041896960 H -0.000005214711 0.000023596419 -0.000001752203 H 0.000027430336 0.000007145739 0.000004955936 H -0.000108037316 0.000064875927 0.000007062175 C 0.000036565365 -0.000079752072 0.000009718442 O -0.000025868361 0.000047270592 0.000012373384 H -0.000014446941 0.000026296333 -0.000007023839 H -0.000004321919 0.000026483458 -0.000002534596 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -268.1355805941 a.u. * Info * Gradient : 9.252223e-05 a.u. (RMS) * Info * 1.933741e-04 a.u. (Max) * Info * Time : 2.80 sec * Info * Geometry optimization completed. Final Geometry (Angstroms) ============================ Atom Coordinate X Coordinate Y Coordinate Z C -1.495706672933 -0.379996518199 -0.699556809210 C -1.567406840788 -0.054275601556 0.598633908222 O -0.580856475349 -0.114793445928 1.516154485158 H -0.577966178971 -0.764583021424 -1.152805168030 H -2.379102000048 -0.281430246557 -1.331857391426 H -2.498441133481 0.316957308115 1.042547124649 H 0.245022663415 -0.428063154343 1.094391199651 C 1.980100292231 1.000346709169 0.117389689737 O 1.860863587620 -0.196827161390 0.213133124289 H 2.857842577817 1.460170083247 -0.395211816561 H 1.221049137428 1.701432508883 0.536222569903 Summary of IRC Calculation ============================ IRC Pt. Energy (a.u.) Energy Change (a.u.) E - E(TS) (kJ/mol) Displacement (RMS, Max) ---------------------------------------------------------------------------------------------------------------- 0 -268.170320818187 0.000000000000 -148.600 0.000e+00 0.000e+00 1 -268.170320776734 0.000000041453 -148.599 5.734e-04 9.179e-04 2 -268.170321159548 -0.000000382814 -148.600 1.164e-03 1.805e-03 3 -268.170320633830 0.000000525718 -148.599 2.238e-03 4.583e-03 4 -268.170316537221 0.000004096608 -148.588 6.506e-03 1.522e-02 5 -268.170303296090 0.000013241131 -148.554 8.817e-03 1.973e-02 6 -268.170276686318 0.000026609771 -148.484 1.023e-02 2.280e-02 7 -268.170231865987 0.000044820332 -148.366 1.208e-02 2.619e-02 8 -268.170160881879 0.000070984107 -148.180 1.427e-02 3.013e-02 9 -268.170060050369 0.000100831510 -147.915 1.599e-02 3.455e-02 10 -268.169926392671 0.000133657698 -147.564 1.778e-02 3.834e-02 11 -268.169759903002 0.000166489669 -147.127 1.893e-02 4.138e-02 12 -268.169571578190 0.000188324811 -146.632 1.903e-02 4.218e-02 13 -268.169362563737 0.000209014453 -146.084 1.922e-02 4.248e-02 14 -268.169148179293 0.000214384444 -145.521 1.888e-02 4.307e-02 15 -268.168896255628 0.000251923665 -144.859 2.086e-02 4.690e-02 16 -268.168625382602 0.000270873025 -144.148 2.129e-02 4.863e-02 17 -268.168454198257 0.000171184345 -143.699 1.278e-02 2.947e-02 18 -268.168239852378 0.000214345879 -143.136 1.698e-02 3.878e-02 19 -268.168049103569 0.000190748809 -142.635 1.411e-02 3.111e-02 20 -268.167847345563 0.000201758006 -142.105 1.591e-02 3.433e-02 21 -268.167664250665 0.000183094898 -141.625 1.408e-02 2.748e-02 22 -268.167484632767 0.000179617897 -141.153 1.171e-02 2.392e-02 23 -268.167283061978 0.000201570790 -140.624 1.465e-02 2.508e-02 24 -268.166992620058 0.000290441920 -139.861 1.758e-02 3.461e-02 25 -268.166602798007 0.000389822051 -138.838 1.770e-02 3.533e-02 26 -268.166168561563 0.000434236444 -137.698 1.574e-02 3.314e-02 27 -268.165737980888 0.000430580675 -136.567 1.268e-02 2.540e-02 28 -268.165215899164 0.000522081724 -135.197 1.220e-02 2.021e-02 29 -268.164652293031 0.000563606133 -133.717 1.907e-02 3.128e-02 30 -268.163771743833 0.000880549198 -131.405 1.582e-02 3.002e-02 31 -268.162829448423 0.000942295411 -128.931 1.451e-02 2.967e-02 32 -268.161817849802 0.001011598621 -126.275 1.383e-02 2.164e-02 33 -268.160268928090 0.001548921712 -122.208 1.955e-02 3.105e-02 34 -268.157492082176 0.002776845914 -114.918 1.890e-02 3.441e-02 35 -268.153750476361 0.003741605815 -105.094 1.854e-02 3.257e-02 36 -268.149320559135 0.004429917226 -93.463 1.774e-02 3.068e-02 37 -268.145301655680 0.004018903456 -82.912 1.431e-02 2.379e-02 38 -268.142360279250 0.002941376429 -75.189 9.821e-03 1.577e-02 39 -268.140254447528 0.002105831722 -69.660 6.902e-03 1.115e-02 40 -268.138753697992 0.001500749536 -65.720 5.051e-03 7.972e-03 41 -268.137646143237 0.001107554755 -62.812 4.398e-03 9.523e-03 42 -268.136875531610 0.000770611627 -60.789 2.876e-03 6.268e-03 43 -268.132736569846 0.004138961764 -49.922 1.549e-02 2.501e-02 44 -268.128015075174 0.004721494673 -37.526 1.808e-02 3.251e-02 45 -268.123402915811 0.004612159363 -25.417 2.049e-02 4.814e-02 46 -268.118625859261 0.004777056549 -12.874 3.235e-02 9.163e-02 47 -268.114559965156 0.004065894105 -2.199 3.174e-02 9.046e-02 48 -268.113722226710 0.000837738446 0.000 2.720e-02 7.471e-02 <- TS 49 -268.113730242603 -0.000008015893 -0.021 2.670e-02 7.285e-02 50 -268.113733424458 -0.000003181855 -0.029 3.509e-05 1.033e-04 51 -268.113737895323 -0.000004470866 -0.041 4.960e-05 1.460e-04 52 -268.113744160341 -0.000006265017 -0.058 7.008e-05 2.062e-04 53 -268.113752905428 -0.000008745088 -0.081 9.898e-05 2.912e-04 54 -268.113765044396 -0.000012138967 -0.112 1.395e-04 4.103e-04 55 -268.113781759073 -0.000016714677 -0.156 1.967e-04 5.778e-04 56 -268.113804504758 -0.000022745685 -0.216 2.767e-04 8.118e-04 57 -268.113834923548 -0.000030418790 -0.296 3.880e-04 1.136e-03 58 -268.113874553491 -0.000039629943 -0.400 5.411e-04 1.579e-03 59 -268.113924166279 -0.000049612788 -0.530 7.455e-04 2.160e-03 60 -268.113982616990 -0.000058450710 -0.684 9.972e-04 2.844e-03 61 -268.114046137598 -0.000063520609 -0.850 1.230e-03 3.332e-03 62 -268.114113276295 -0.000067138697 -1.027 1.303e-03 2.839e-03 63 -268.114196840864 -0.000083564569 -1.246 1.521e-03 2.411e-03 64 -268.114315969624 -0.000119128760 -1.559 2.207e-03 3.513e-03 65 -268.114496729855 -0.000180760231 -2.033 3.618e-03 7.895e-03 66 -268.114776529249 -0.000279799394 -2.768 4.626e-03 8.665e-03 67 -268.115205074586 -0.000428545336 -3.893 7.007e-03 1.503e-02 68 -268.115749240417 -0.000544165831 -5.322 8.306e-03 1.326e-02 69 -268.116350611630 -0.000601371213 -6.901 8.513e-03 2.103e-02 70 -268.117332267830 -0.000981656201 -9.478 1.341e-02 2.728e-02 71 -268.118425390127 -0.001093122296 -12.348 1.299e-02 2.188e-02 72 -268.119597036924 -0.001171646797 -15.424 1.643e-02 2.818e-02 73 -268.120586677923 -0.000989640999 -18.023 1.353e-02 2.853e-02 74 -268.121556358738 -0.000969680815 -20.569 1.245e-02 1.988e-02 75 -268.122501411862 -0.000945053124 -23.050 1.460e-02 2.254e-02 76 -268.123320928381 -0.000819516519 -25.201 1.260e-02 2.089e-02 77 -268.124119165762 -0.000798237381 -27.297 1.406e-02 2.177e-02 78 -268.124912464031 -0.000793298269 -29.380 1.486e-02 2.437e-02 79 -268.125736072725 -0.000823608693 -31.542 1.743e-02 2.778e-02 80 -268.126470400898 -0.000734328173 -33.470 1.743e-02 2.836e-02 81 -268.127152484002 -0.000682083104 -35.261 1.798e-02 2.839e-02 82 -268.127734879600 -0.000582395597 -36.790 1.823e-02 2.908e-02 83 -268.128255788291 -0.000520908692 -38.158 1.725e-02 2.681e-02 84 -268.128700633412 -0.000444845121 -39.326 1.999e-02 3.274e-02 85 -268.129054949618 -0.000354316206 -40.256 1.473e-02 2.283e-02 86 -268.129360282253 -0.000305332635 -41.058 1.676e-02 2.818e-02 87 -268.129653191478 -0.000292909224 -41.827 1.696e-02 2.754e-02 88 -268.129923150321 -0.000269958844 -42.536 1.847e-02 3.280e-02 89 -268.130189875107 -0.000266724786 -43.236 1.987e-02 3.630e-02 90 -268.130440848990 -0.000250973882 -43.895 2.086e-02 3.999e-02 91 -268.130682334189 -0.000241485199 -44.529 2.119e-02 4.309e-02 92 -268.130948089500 -0.000265755311 -45.226 2.461e-02 5.318e-02 93 -268.131187278134 -0.000239188634 -45.854 2.586e-02 6.244e-02 94 -268.131336260526 -0.000148982392 -46.246 1.246e-02 2.883e-02 95 -268.131559893410 -0.000223632884 -46.833 2.099e-02 5.033e-02 96 -268.131792257952 -0.000232364542 -47.443 2.112e-02 5.051e-02 97 -268.132027498530 -0.000235240578 -48.060 2.624e-02 6.532e-02 98 -268.132218753263 -0.000191254732 -48.563 1.271e-02 2.960e-02 99 -268.132406595219 -0.000187841956 -49.056 1.641e-02 4.003e-02 100 -268.132617024888 -0.000210429669 -49.608 1.869e-02 4.592e-02 101 -268.132625192850 -0.000008167962 -49.630 5.338e-04 1.395e-03 102 -268.132633194722 -0.000008001872 -49.651 6.190e-04 1.392e-03 103 -268.132644212374 -0.000011017652 -49.680 8.857e-04 2.127e-03 104 -268.132659563481 -0.000015351107 -49.720 1.248e-03 3.030e-03 105 -268.132681118437 -0.000021554956 -49.777 1.771e-03 4.351e-03 106 -268.132684292299 -0.000003173862 -49.785 2.577e-04 6.292e-04 107 -268.132688780167 -0.000004487868 -49.797 3.641e-04 8.905e-04 108 -268.132695123305 -0.000006343138 -49.813 5.140e-04 1.257e-03 109 -268.132704085881 -0.000008962576 -49.837 7.254e-04 1.775e-03 110 -268.132716745303 -0.000012659422 -49.870 1.023e-03 2.503e-03 111 -268.132734616266 -0.000017870963 -49.917 1.442e-03 3.527e-03 112 -268.132759823846 -0.000025207579 -49.983 2.031e-03 4.965e-03 113 -268.132795336181 -0.000035512335 -50.076 2.857e-03 6.979e-03 114 -268.132845276923 -0.000049940742 -50.208 4.014e-03 9.799e-03 115 -268.132915340418 -0.000070063495 -50.392 5.633e-03 1.374e-02 116 -268.133013360108 -0.000098019690 -50.649 7.897e-03 1.924e-02 117 -268.133150162309 -0.000136802200 -51.008 1.108e-02 2.698e-02 118 -268.133340917778 -0.000190755469 -51.509 1.566e-02 3.814e-02 119 -268.133606552671 -0.000265634893 -52.206 2.252e-02 5.493e-02 120 -268.133918065428 -0.000311512757 -53.024 2.806e-02 6.862e-02 121 -268.134209452406 -0.000291386978 -53.789 2.866e-02 7.003e-02 122 -268.134471323929 -0.000261871523 -54.477 2.863e-02 6.950e-02 123 -268.134698859029 -0.000227535100 -55.074 2.805e-02 6.730e-02 124 -268.134885068312 -0.000186209283 -55.563 2.651e-02 6.254e-02 125 -268.135038247899 -0.000153179587 -55.965 2.558e-02 5.908e-02 126 -268.135135443558 -0.000097195659 -56.220 1.942e-02 4.333e-02 127 -268.135220728177 -0.000085284619 -56.444 1.952e-02 4.208e-02 128 -268.135264065489 -0.000043337313 -56.558 1.101e-02 2.231e-02 129 -268.135320122173 -0.000056056683 -56.705 1.641e-02 3.202e-02 130 -268.135359930339 -0.000039808166 -56.810 1.357e-02 2.392e-02 131 -268.135393825385 -0.000033895046 -56.899 1.364e-02 2.087e-02 132 -268.135418149858 -0.000024324473 -56.963 1.290e-02 1.925e-02 133 -268.135435274840 -0.000017124982 -57.008 1.225e-02 2.180e-02 134 -268.135447264978 -0.000011990138 -57.039 1.066e-02 1.822e-02 135 -268.135458652559 -0.000011387581 -57.069 1.106e-02 2.351e-02 136 -268.135471210710 -0.000012558151 -57.102 1.119e-02 2.534e-02 137 -268.135489144149 -0.000017933439 -57.149 1.509e-02 3.820e-02 138 -268.135508027883 -0.000018883734 -57.199 1.656e-02 4.189e-02 139 -268.135524547534 -0.000016519651 -57.242 1.655e-02 4.170e-02 140 -268.135539568690 -0.000015021156 -57.281 1.723e-02 4.189e-02 141 -268.135552711371 -0.000013142681 -57.316 1.756e-02 4.040e-02 142 -268.135560340248 -0.000007628877 -57.336 1.205e-02 2.497e-02 143 -268.135566889938 -0.000006549690 -57.353 1.247e-02 2.383e-02 144 -268.135572181791 -0.000005291853 -57.367 1.280e-02 2.461e-02 145 -268.135575209431 -0.000003027640 -57.375 9.012e-03 1.753e-02 146 -268.135577907934 -0.000002698504 -57.382 1.017e-02 2.019e-02 147 -268.135579570194 -0.000001662259 -57.386 9.222e-03 1.740e-02 148 -268.135580493569 -0.000000923375 -57.389 7.236e-03 1.382e-02 149 -268.135578916331 0.000001577237 -57.385 1.748e-02 2.673e-02 150 -268.135580890028 -0.000001973697 -57.390 9.784e-03 1.711e-02 151 -268.135581030572 -0.000000140544 -57.390 4.529e-03 7.612e-03 152 -268.135580502032 0.000000528540 -57.389 4.528e-03 8.403e-03 153 -268.135580978935 -0.000000476903 -57.390 1.908e-03 3.712e-03 154 -268.135580012236 0.000000966699 -57.388 3.346e-03 5.272e-03 155 -268.135580483499 -0.000000471262 -57.389 1.649e-03 3.199e-03 156 -268.135579391142 0.000001092356 -57.386 2.258e-03 4.222e-03 157 -268.135580376791 -0.000000985649 -57.389 1.116e-03 2.037e-03 158 -268.135580594118 -0.000000217326 -57.389 5.556e-04 1.241e-03 IRC Path Summary ------------------ Transition State Point : 48 Forward Barrier (TS - Reactant) : 148.600 kJ/mol Backward Barrier (TS - Product) : 57.389 kJ/mol Reaction Energy (Product - Reactant) : 91.210 kJ/mol *** Time spent in Optimization Driver: 582.32 sec * Info * Optimization results written to file: Sn2-irc.h5 !========================================================================================================================! ! VeloxChem execution completed at Wed Jun 17 10:54:18 2026. ! !========================================================================================================================! ! Total execution time is 584.59 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. ! !========================================================================================================================!