OPTIM version 24121, Copyright (C) David J. Wales OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword. This is free software, and you are welcome to redistribute it under certain conditions; provide keyword COPYRIGHT to see the details. getparams> Number of atoms (or variables) determined as 38 fetchz> Hybrid EF/BFGS transition state search, maximum steps=2000 maximum tangent space steps= 3 or 25 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> Steps for largest Hessian e/vector= 500, smallest e/vector= 500 convergence at 0.0100% fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 1 fetchz> 114 Cartesian coordinates will be optimised for 38 Lennard-Jones+Axilrod-Teller atoms fetchz> Axilrod-Teller Z*= 0.00000000 fetchz> Scaling steps according to trust radius= 0.20000 fetchz> Point group checked when RMS force < 0.00100000, highest symmetry axis tested for= 6 fetchz> Initial distance and eigenvalue tolerances in symmetry determination= 0.00010000 0.00010000 fetchz> Minimum number of optimization steps= 0 fetchz> RMS convergence reset to the LBFGS convergence limit fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-02 maximum steps= 5000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-09 fetchz> Number of updates in LBFGS= 10 fetchz> Number of updates in XLBFGS= 10 fetchz> Number of updates in mind= 4 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 fetchz> Initial guess for diagonal elements in XLBFGS= 0.1000 fetchz> Maximum step size in LBFGS energy minimization= 0.2000 fetchz> Maximum step size in XLBFGS= 0.2000 fetchz> Maximum step size in LBFGS neb image minimization= 0.2000 fetchz> Convergence criteria: EF step< 0.10000000E-03 RMS force< 0.10000000E-02 fetchz> Warnings will be issued if atoms become closer than 0.5 units fetchz> Initial maximum for EF/SD steps= 0.10000000 fetchz> Maximum value for maximum allowed EF/SD steps= 0.20000000 fetchz> Minimum value for maximum allowed EF/SD steps= 0.01000000 fetchz> Value of pushoff from stationary points of the wrong index= 0.02000000 fetchz> A pushoff from stationary points of the wrong index may be applied when the RMS force < 0.00001000 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.98494 0.99195 0.99242 60.65950 60.68839 61.12009 symmetry> The full molecular point group is C s . symmetry> The largest Abelian subgroup of the full molecular point group is C s . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 2 OPTIM> Using translational/rotational ev shift= 1000000.000 geopt> setting random initial vector for eigenvector BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Energy for last cycle= -164.6634376349 potential> RMS force: 17.3201598214 |gradient|=184.9287018 Largest eigenvalue converged in 6 steps. Eigenvalue= 4102.8250312 Smallest eigenvalue converged in 161 steps. Eigenvalue= -61.9560933 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.706127E+00 -0.619561E+02 0.113957E-01 0.110000E+00 0.135556E-01 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -164.6593855 17.29591906 after 0 steps mylbfgs> Energy and RMS force= -172.1091820 3.277437936 after 1 steps, step: 0.10000 mylbfgs> Energy and RMS force= -172.7939295 2.342462452 after 2 steps, step: 0.23166E-01 mylbfgs> Energy and RMS force= -173.7551534 0.5901489410 after 3 steps, step: 0.67387E-01 bfgsts> RMS grad= 0.6055307 subspace grad= 0.5901489 unscaled EF step length= 0.0113957 BFGSTS> Beginning of optimization cycle 2. --------------------------------------- potential> Energy for last cycle= -173.7551533518 potential> RMS force: 0.6055307103 |gradient|=6.465298778 Largest eigenvalue converged in 31 steps. Eigenvalue= 532.8336854 Overlap between previous and new eigenvectors for largest eigenvalue= 0.5537 Smallest eigenvalue converged in 238 steps. Eigenvalue= 9.5226728 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.2323 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.242289E+00 0.952267E+01 0.200000E+00 0.110000E+00 0.135556E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -173.5171511 0.5950486034 after 0 steps mylbfgs> Energy and RMS force= -173.6202725 0.3141181416 after 1 steps, step: 0.25556E-01 mylbfgs> Energy and RMS force= -173.6606526 0.2191657317 after 2 steps, step: 0.23178E-01 mylbfgs> Energy and RMS force= -173.6714751 0.2265662450 after 3 steps, step: 0.17872E-01 bfgsts> RMS grad= 0.3016776 subspace grad= 0.2265662 unscaled EF step length= 0.0254269 BFGSTS> Beginning of optimization cycle 3. --------------------------------------- potential> Energy for last cycle= -173.6714750683 potential> RMS force: 0.3016776362 |gradient|=3.221035729 Largest eigenvalue converged in 35 steps. Eigenvalue= 547.3751254 Overlap between previous and new eigenvectors for largest eigenvalue= 0.8485 Smallest eigenvalue converged in 20 steps. Eigenvalue= 8.7204833 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9968 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.216229E+01 0.872048E+01 0.200000E+00 0.110000E+00 0.135556E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -173.0762658 0.1762919383 after 0 steps mylbfgs> Energy and RMS force= -173.0818259 0.7539939597E-01 after 1 steps, step: 0.47248E-02 mylbfgs> Energy and RMS force= -173.0840911 0.4657245188E-01 after 2 steps, step: 0.46664E-02 mylbfgs> Energy and RMS force= -173.0852793 0.4269595057E-01 after 3 steps, step: 0.46816E-02 bfgsts> RMS grad= 0.3514665 subspace grad= 0.0426960 unscaled EF step length= 0.2343385 BFGSTS> Beginning of optimization cycle 4. --------------------------------------- potential> Energy for last cycle= -173.0852792936 potential> RMS force: 0.3514664783 |gradient|=3.752635092 Largest eigenvalue converged in 18 steps. Eigenvalue= 598.2158923 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9712 Smallest eigenvalue converged in 183 steps. Eigenvalue= 5.8886301 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9079 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.338322E+01 0.588863E+01 0.200000E+00 0.110000E+00 0.135556E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -172.3041569 0.1936493173 after 0 steps mylbfgs> Energy and RMS force= -172.3265822 0.2095104304 after 1 steps, step: 0.16422E-01 mylbfgs> Energy and RMS force= -172.3628247 0.2425732632 after 2 steps, step: 0.32838E-01 mylbfgs> Energy and RMS force= -172.3896029 0.5842263856 after 3 steps, step: 0.85313E-01 bfgsts> RMS grad= 0.7041436 subspace grad= 0.5842264 unscaled EF step length= 0.4553885 BFGSTS> Beginning of optimization cycle 5. --------------------------------------- potential> Energy for last cycle= -172.3896028649 potential> RMS force: 0.7041435836 |gradient|=7.518196143 Largest eigenvalue converged in 14 steps. Eigenvalue= 654.5260237 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9563 Smallest eigenvalue converged in 199 steps. Eigenvalue= 4.2848503 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.6494 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.292142E+01 0.428485E+01 0.200000E+00 0.110000E+00 0.135556E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -171.7074479 0.6895213694 after 0 steps mylbfgs> Energy and RMS force= -171.8131528 0.3708695704 after 1 steps, step: 0.42082E-01 mylbfgs> Energy and RMS force= -171.8866099 0.4126279445 after 2 steps, step: 0.30526E-01 mylbfgs> Energy and RMS force= -172.0167765 0.5271180981 after 3 steps, step: 0.72013E-01 bfgsts> RMS grad= 0.6252575 subspace grad= 0.5271181 unscaled EF step length= 0.5067309 BFGSTS> Beginning of optimization cycle 6. --------------------------------------- potential> Energy for last cycle= -172.0167764567 potential> RMS force: 0.6252574629 |gradient|=6.675922859 Largest eigenvalue converged in 23 steps. Eigenvalue= 665.7732475 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9110 Smallest eigenvalue converged in 141 steps. Eigenvalue= 3.0532695 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.7933 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.325739E+01 0.305327E+01 0.200000E+00 0.110000E+00 0.135556E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -171.2600870 0.6087170426 after 0 steps energy increase: -171.260086999958 to -171.251683311027 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -171.3187880 0.5291941515 after 1 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -171.4961701 0.4230409877 after 2 steps, step: 0.12321 energy increase: -171.496170140519 to -171.466506197484 decreasing step to 0.83039174E-02 mylbfgs> Energy and RMS force= -171.5116896 0.3322824159 after 3 steps, step: 0.83039E-02 bfgsts> RMS grad= 0.4942640 subspace grad= 0.3322824 unscaled EF step length= 0.6357091 BFGSTS> Beginning of optimization cycle 7. --------------------------------------- potential> Energy for last cycle= -171.5116895531 potential> RMS force: 0.4942640366 |gradient|=5.277295796 Largest eigenvalue converged in 9 steps. Eigenvalue= 644.2500889 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9898 Smallest eigenvalue converged in 68 steps. Eigenvalue= 2.4722275 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9410 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.358424E+01 0.247223E+01 0.200000E+00 0.110000E+00 0.135556E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.7453262 0.4330403935 after 0 steps mylbfgs> Energy and RMS force= -170.8434799 0.3844975813 after 1 steps, step: 0.89535E-01 mylbfgs> Energy and RMS force= -170.9131866 0.4363439120 after 2 steps, step: 0.36592E-01 mylbfgs> Energy and RMS force= -170.9693232 0.2871976031 after 3 steps, step: 0.42182E-01 bfgsts> RMS grad= 0.4166302 subspace grad= 0.2871976 unscaled EF step length= 0.7129242 BFGSTS> Beginning of optimization cycle 8. --------------------------------------- potential> Energy for last cycle= -170.9693232274 potential> RMS force: 0.4166302218 |gradient|=4.448393481 Largest eigenvalue converged in 12 steps. Eigenvalue= 610.7126658 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9664 Smallest eigenvalue converged in 82 steps. Eigenvalue= -2.5804177 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9364 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.266195E+01 -0.258042E+01 0.110000E+00 0.121000E+00 0.497909E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.6918151 0.3358892331 after 0 steps mylbfgs> Energy and RMS force= -170.7714006 0.3722463471 after 1 steps, step: 0.76566E-01 mylbfgs> Energy and RMS force= -170.8208895 0.3443836435 after 2 steps, step: 0.48611E-01 mylbfgs> Energy and RMS force= -170.8539565 0.1712775660 after 3 steps, step: 0.27145E-01 bfgsts> RMS grad= 0.2790395 subspace grad= 0.1712776 unscaled EF step length= 0.6265841 BFGSTS> Beginning of optimization cycle 9. --------------------------------------- potential> Energy for last cycle= -170.8539565248 potential> RMS force: 0.2790395484 |gradient|=2.979327094 Largest eigenvalue converged in 21 steps. Eigenvalue= 620.0179711 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9420 Smallest eigenvalue converged in 28 steps. Eigenvalue= -3.0816796 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9957 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.234838E+01 -0.308168E+01 0.121000E+00 0.110000E+00 0.213409E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.5895167 0.1808500777 after 0 steps mylbfgs> Energy and RMS force= -170.6047610 0.1351209701 after 1 steps, step: 0.19337E-01 mylbfgs> Energy and RMS force= -170.6167110 0.1550345730 after 2 steps, step: 0.25178E-01 mylbfgs> Energy and RMS force= -170.6300719 0.1602249519 after 3 steps, step: 0.39208E-01 bfgsts> RMS grad= 0.2460412 subspace grad= 0.1602250 unscaled EF step length= 0.5399090 BFGSTS> Beginning of optimization cycle 10. --------------------------------------- potential> Energy for last cycle= -170.6300718825 potential> RMS force: 0.2460412195 |gradient|=2.627001354 Largest eigenvalue converged in 11 steps. Eigenvalue= 621.5321054 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9865 Smallest eigenvalue converged in 46 steps. Eigenvalue= -2.1420162 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9960 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.196027E+01 -0.214202E+01 0.110000E+00 0.100000E+00 0.579092E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4228059 0.1651483294 after 0 steps mylbfgs> Energy and RMS force= -170.4345240 0.2830675983 after 1 steps, step: 0.66551E-01 mylbfgs> Energy and RMS force= -170.4458776 0.1165007200 after 2 steps, step: 0.96981E-02 mylbfgs> Energy and RMS force= -170.4489609 0.6512374522E-01 after 3 steps, step: 0.75001E-02 bfgsts> RMS grad= 0.1813130 subspace grad= 0.0651237 unscaled EF step length= 0.5931624 BFGSTS> Beginning of optimization cycle 11. --------------------------------------- potential> Energy for last cycle= -170.4489608812 potential> RMS force: 0.1813129712 |gradient|=1.935892782 Largest eigenvalue converged in 10 steps. Eigenvalue= 631.2731948 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9879 Smallest eigenvalue converged in 222 steps. Eigenvalue= 0.0096689 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9927 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.178125E+01 0.966888E-02 0.200000E+00 0.100000E+00 0.579092E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.0432116 0.2140935035 after 0 steps mylbfgs> Energy and RMS force= -170.0576586 0.1459860124 after 1 steps, step: 0.36258E-01 mylbfgs> Energy and RMS force= -170.0638689 0.1124536336 after 2 steps, step: 0.20001E-01 mylbfgs> Energy and RMS force= -170.0672301 0.6875236411E-01 after 3 steps, step: 0.71163E-02 bfgsts> RMS grad= 0.2301071 subspace grad= 0.0687524 unscaled EF step length= 0.9972896 BFGSTS> Beginning of optimization cycle 12. --------------------------------------- potential> Energy for last cycle= -170.0672301266 potential> RMS force: 0.2301071344 |gradient|=2.456871881 Largest eigenvalue converged in 10 steps. Eigenvalue= 662.4571248 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9885 Smallest eigenvalue converged in 159 steps. Eigenvalue= 4.4980319 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9010 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.196546E+01 0.449803E+01 0.200000E+00 0.100000E+00 0.579092E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.5620837 0.2725440859 after 0 steps mylbfgs> Energy and RMS force= -169.5853340 0.1536776715 after 1 steps, step: 0.21084E-01 mylbfgs> Energy and RMS force= -169.5991698 0.1590566637 after 2 steps, step: 0.18963E-01 mylbfgs> Energy and RMS force= -169.6150293 0.1798319367 after 3 steps, step: 0.34707E-01 bfgsts> RMS grad= 0.3291652 subspace grad= 0.1798319 unscaled EF step length= 0.3753858 BFGSTS> Beginning of optimization cycle 13. --------------------------------------- potential> Energy for last cycle= -169.6150292920 potential> RMS force: 0.3291651515 |gradient|=3.514522081 Largest eigenvalue converged in 21 steps. Eigenvalue= 679.5654807 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9441 Smallest eigenvalue converged in 89 steps. Eigenvalue= 5.3861695 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9679 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.277651E+01 0.538617E+01 0.200000E+00 0.100000E+00 0.579092E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -168.9346414 0.2614923633 after 0 steps mylbfgs> Energy and RMS force= -168.9695993 0.3585843404 after 1 steps, step: 0.65083E-01 mylbfgs> Energy and RMS force= -169.0005446 0.2394385032 after 2 steps, step: 0.18837E-01 mylbfgs> Energy and RMS force= -169.0189718 0.1614309080 after 3 steps, step: 0.15657E-01 bfgsts> RMS grad= 0.3909092 subspace grad= 0.1614309 unscaled EF step length= 0.4231763 BFGSTS> Beginning of optimization cycle 14. --------------------------------------- potential> Energy for last cycle= -169.0189717566 potential> RMS force: 0.3909091703 |gradient|=4.173767801 Largest eigenvalue converged in 15 steps. Eigenvalue= 702.3654630 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9674 Smallest eigenvalue converged in 289 steps. Eigenvalue= 3.3744796 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.7224 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.257283E+01 0.337448E+01 0.200000E+00 0.100000E+00 0.579092E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -168.4435225 0.3376017990 after 0 steps mylbfgs> Energy and RMS force= -168.5391287 0.4793707821 after 1 steps, step: 0.93744E-01 mylbfgs> Energy and RMS force= -168.6133452 0.5767498176 after 2 steps, step: 0.61746E-01 mylbfgs> Energy and RMS force= -168.6993813 0.4506135279 after 3 steps, step: 0.48723E-01 bfgsts> RMS grad= 0.5392655 subspace grad= 0.4506135 unscaled EF step length= 0.5400611 BFGSTS> Beginning of optimization cycle 15. --------------------------------------- potential> Energy for last cycle= -168.6993812518 potential> RMS force: 0.5392655423 |gradient|=5.757780394 Largest eigenvalue converged in 11 steps. Eigenvalue= 662.8433962 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9803 **WARNING - Smallest eigenvalue did not converge, value= -2.1226675 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.1408 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.558172E+00 -0.212267E+01 0.100000E+00 0.110000E+00 0.991304E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -168.6538892 0.5437827420 after 0 steps mylbfgs> Energy and RMS force= -168.8813518 0.5040800321 after 1 steps, step: 0.14619 mylbfgs> Energy and RMS force= -169.0409548 0.8912591105 after 2 steps, step: 0.13837 mylbfgs> Energy and RMS force= -169.2430803 0.5647484884 after 3 steps, step: 0.78843E-01 bfgsts> RMS grad= 0.5690801 subspace grad= 0.5647485 unscaled EF step length= 0.2469249 BFGSTS> Beginning of optimization cycle 16. --------------------------------------- potential> Energy for last cycle= -169.2430802504 potential> RMS force: 0.5690800866 |gradient|=6.076112616 Largest eigenvalue converged in 24 steps. Eigenvalue= 663.0899810 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9189 Smallest eigenvalue converged in 239 steps. Eigenvalue= -1.2435074 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.8457 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.170518E+01 -0.124351E+01 0.110000E+00 0.100000E+00 0.257791E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.0622468 0.5425284887 after 0 steps mylbfgs> Energy and RMS force= -169.1607199 0.3960828792 after 1 steps, step: 0.45907E-01 mylbfgs> Energy and RMS force= -169.2378158 0.4120533415 after 2 steps, step: 0.55639E-01 mylbfgs> Energy and RMS force= -169.3120363 0.5073055029 after 3 steps, step: 0.76714E-01 bfgsts> RMS grad= 0.5329167 subspace grad= 0.5073055 unscaled EF step length= 0.6997766 BFGSTS> Beginning of optimization cycle 17. --------------------------------------- potential> Energy for last cycle= -169.3120363225 potential> RMS force: 0.5329166928 |gradient|=5.689993231 Largest eigenvalue converged in 12 steps. Eigenvalue= 699.0249169 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9665 Smallest eigenvalue converged in 107 steps. Eigenvalue= -3.2166235 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9499 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.168587E+01 -0.321662E+01 0.100000E+00 0.110000E+00 0.170174E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.1581544 0.5054060148 after 0 steps mylbfgs> Energy and RMS force= -169.2167526 0.3500910727 after 1 steps, step: 0.43272E-01 mylbfgs> Energy and RMS force= -169.2548349 0.2614213796 after 2 steps, step: 0.24820E-01 mylbfgs> Energy and RMS force= -169.2901368 0.2993664886 after 3 steps, step: 0.44254E-01 bfgsts> RMS grad= 0.3267904 subspace grad= 0.2993665 unscaled EF step length= 0.4280709 BFGSTS> Beginning of optimization cycle 18. --------------------------------------- potential> Energy for last cycle= -169.2901368195 potential> RMS force: 0.3267903712 |gradient|=3.489166365 Largest eigenvalue converged in 6 steps. Eigenvalue= 686.6117725 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9973 Smallest eigenvalue converged in 151 steps. Eigenvalue= -3.1127297 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9339 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.979629E+00 -0.311273E+01 0.110000E+00 0.100000E+00 0.454957E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.1966157 0.3305309403 after 0 steps mylbfgs> Energy and RMS force= -169.2241504 0.5288322929 after 1 steps, step: 0.10858 mylbfgs> Energy and RMS force= -169.2740885 0.3422428632 after 2 steps, step: 0.37400E-01 mylbfgs> Energy and RMS force= -169.3084226 0.2794382061 after 3 steps, step: 0.23979E-01 bfgsts> RMS grad= 0.2884541 subspace grad= 0.2794382 unscaled EF step length= 0.2885189 BFGSTS> Beginning of optimization cycle 19. --------------------------------------- potential> Energy for last cycle= -169.3084225835 potential> RMS force: 0.2884540652 |gradient|=3.079846626 Largest eigenvalue converged in 11 steps. Eigenvalue= 701.4184480 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9857 Smallest eigenvalue converged in 447 steps. Eigenvalue= -0.0916671 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9450 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.547610E+00 -0.916671E-01 0.100000E+00 0.909091E-01 0.292963E+02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.2459839 0.2889666219 after 0 steps mylbfgs> Energy and RMS force= -169.2835438 0.2465807958 after 1 steps, step: 0.39284E-01 mylbfgs> Energy and RMS force= -169.3467834 0.3785099726 after 2 steps, step: 0.11042 mylbfgs> Energy and RMS force= -169.3890540 0.5354776223 after 3 steps, step: 0.10715 bfgsts> RMS grad= 0.5385398 subspace grad= 0.5354776 unscaled EF step length= 0.9197992 BFGSTS> Beginning of optimization cycle 20. --------------------------------------- potential> Energy for last cycle= -169.3890540400 potential> RMS force: 0.5385397820 |gradient|=5.750031394 Largest eigenvalue converged in 7 steps. Eigenvalue= 739.8591505 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9926 **WARNING - Smallest eigenvalue did not converge, value= -0.2247547 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.5702 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.314976E+00 -0.224755E+00 -0.909091E-01 0.826446E-01 0.513986E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.3588500 0.5370725603 after 0 steps mylbfgs> Energy and RMS force= -169.4104774 0.3246111076 after 1 steps, step: 0.53686E-01 mylbfgs> Energy and RMS force= -169.4552410 0.2920622982 after 2 steps, step: 0.44981E-01 mylbfgs> Energy and RMS force= -169.4890824 0.2456339122 after 3 steps, step: 0.48030E-01 bfgsts> RMS grad= 0.2465696 subspace grad= 0.2456339 unscaled EF step length= 0.7049600 BFGSTS> Beginning of optimization cycle 21. --------------------------------------- potential> Energy for last cycle= -169.4890823506 potential> RMS force: 0.2465695563 |gradient|=2.632642447 Largest eigenvalue converged in 5 steps. Eigenvalue= 724.7559042 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9967 Smallest eigenvalue converged in 282 steps. Eigenvalue= -1.3667564 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.8196 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.129385E+00 -0.136676E+01 0.826446E-01 0.751315E-01 0.113325E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.4799358 0.2628294148 after 0 steps mylbfgs> Energy and RMS force= -169.4951481 0.3992907508 after 1 steps, step: 0.10223 mylbfgs> Energy and RMS force= -169.5311263 0.1951394847 after 2 steps, step: 0.31700E-01 mylbfgs> Energy and RMS force= -169.5416565 0.1236106949 after 3 steps, step: 0.10677E-01 bfgsts> RMS grad= 0.1236250 subspace grad= 0.1236107 unscaled EF step length= 0.0938325 BFGSTS> Beginning of optimization cycle 22. --------------------------------------- potential> Energy for last cycle= -169.5416565119 potential> RMS force: 0.1236249554 |gradient|=1.319953323 Largest eigenvalue converged in 5 steps. Eigenvalue= 704.6234430 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9980 Smallest eigenvalue converged in 175 steps. Eigenvalue= -2.1585543 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9695 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.389070E-01 -0.215855E+01 -0.180187E-01 0.826446E-01 0.637571E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.5413218 0.1237861909 after 0 steps mylbfgs> Energy and RMS force= -169.5527584 0.1216376906 after 1 steps, step: 0.25499E-01 mylbfgs> Energy and RMS force= -169.5622543 0.1813250288 after 2 steps, step: 0.37076E-01 mylbfgs> Energy and RMS force= -169.5720881 0.1240997281 after 3 steps, step: 0.28288E-01 bfgsts> RMS grad= 0.1243328 subspace grad= 0.1240997 unscaled EF step length= 0.0180187 BFGSTS> Beginning of optimization cycle 23. --------------------------------------- potential> Energy for last cycle= -169.5720881389 potential> RMS force: 0.1243328318 |gradient|=1.327511375 Largest eigenvalue converged in 5 steps. Eigenvalue= 685.5499018 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9987 Smallest eigenvalue converged in 99 steps. Eigenvalue= -4.8698359 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9807 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.122692E+00 -0.486984E+01 0.251784E-01 0.909091E-01 0.814186E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.5704624 0.1231063515 after 0 steps mylbfgs> Energy and RMS force= -169.5807140 0.1151642685 after 1 steps, step: 0.31024E-01 mylbfgs> Energy and RMS force= -169.5879283 0.1661544168 after 2 steps, step: 0.34926E-01 mylbfgs> Energy and RMS force= -169.5943288 0.1044685256 after 3 steps, step: 0.15627E-01 bfgsts> RMS grad= 0.1044750 subspace grad= 0.1044685 unscaled EF step length= 0.0251784 BFGSTS> Beginning of optimization cycle 24. --------------------------------------- potential> Energy for last cycle= -169.5943287763 potential> RMS force: 0.1044750445 |gradient|=1.115488226 Largest eigenvalue converged in 3 steps. Eigenvalue= 672.6397253 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9998 Smallest eigenvalue converged in 31 steps. Eigenvalue= -5.1352624 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9979 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.207975E-01 -0.513526E+01 0.404988E-02 0.100000E+00 0.104019E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.5942864 0.1044213514 after 0 steps mylbfgs> Energy and RMS force= -169.5992642 0.8961473764E-01 after 1 steps, step: 0.14319E-01 mylbfgs> Energy and RMS force= -169.6042661 0.1069537067 after 2 steps, step: 0.21050E-01 mylbfgs> Energy and RMS force= -169.6112769 0.1477406646 after 3 steps, step: 0.42769E-01 bfgsts> RMS grad= 0.1477466 subspace grad= 0.1477407 unscaled EF step length= 0.0040499 BFGSTS> Beginning of optimization cycle 25. --------------------------------------- potential> Energy for last cycle= -169.6112769388 potential> RMS force: 0.1477466353 |gradient|=1.577502387 Largest eigenvalue converged in 3 steps. Eigenvalue= 667.4336081 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9997 Smallest eigenvalue converged in 37 steps. Eigenvalue= -6.0043259 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9972 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.331812E-01 -0.600433E+01 0.552605E-02 0.110000E+00 0.113086E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.6111846 0.1476564506 after 0 steps mylbfgs> Energy and RMS force= -169.6225436 0.1557698685 after 1 steps, step: 0.63624E-01 mylbfgs> Energy and RMS force= -169.6622657 0.3549635152 after 2 steps, step: 0.20000 energy increase: -169.662265675522 to -169.646743503797 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -169.6660125 0.3866494741 after 3 steps, step: 0.20000E-01 bfgsts> RMS grad= 0.3866923 subspace grad= 0.3866495 unscaled EF step length= 0.0055260 BFGSTS> Beginning of optimization cycle 26. --------------------------------------- potential> Energy for last cycle= -169.6660125287 potential> RMS force: 0.3866923329 |gradient|=4.128744297 Largest eigenvalue converged in 11 steps. Eigenvalue= 630.4333830 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9919 Smallest eigenvalue converged in 52 steps. Eigenvalue= -9.0421024 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9789 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.772696E-01 -0.904210E+01 -0.854491E-02 0.121000E+00 0.472302E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.6656835 0.3864871676 after 0 steps mylbfgs> Energy and RMS force= -169.6665672 0.7687356076 after 1 steps, step: 0.20000 mylbfgs> Energy and RMS force= -169.7023481 0.4823660510 after 2 steps, step: 0.12776 mylbfgs> Energy and RMS force= -169.7192730 0.5309854419 after 3 steps, step: 0.30765E-01 bfgsts> RMS grad= 0.5310054 subspace grad= 0.5309854 unscaled EF step length= 0.0085449 BFGSTS> Beginning of optimization cycle 27. --------------------------------------- potential> Energy for last cycle= -169.7192730289 potential> RMS force: 0.5310053719 |gradient|=5.669585908 Largest eigenvalue converged in 68 steps. Eigenvalue= 636.4999052 Overlap between previous and new eigenvectors for largest eigenvalue= 0.7184 Smallest eigenvalue converged in 53 steps. Eigenvalue= -9.6759943 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9931 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.215029E+00 -0.967599E+01 -0.222119E-01 0.133100E+00 0.229332E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.7168910 0.5300738826 after 0 steps mylbfgs> Energy and RMS force= -169.7734154 0.5077234132 after 1 steps, step: 0.59866E-01 energy increase: -169.773415398507 to -169.724212698726 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -169.7937977 0.4964040266 after 2 steps, step: 0.20000E-01 energy increase: -169.793797726161 to -169.622901186191 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -169.8226242 0.4741246341 after 3 steps, step: 0.20000E-01 bfgsts> RMS grad= 0.4742128 subspace grad= 0.4741246 unscaled EF step length= 0.0222119 BFGSTS> Beginning of optimization cycle 28. --------------------------------------- potential> Energy for last cycle= -169.8226242267 potential> RMS force: 0.4742127823 |gradient|=5.063206985 Largest eigenvalue converged in 24 steps. Eigenvalue= 660.3383002 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9596 Smallest eigenvalue converged in 34 steps. Eigenvalue= -10.0635845 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9934 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.204023E+00 -0.100636E+02 -0.202651E-01 0.146410E+00 0.112181E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.8205560 0.4735627458 after 0 steps energy increase: -169.820555972733 to -169.768882765084 decreasing step to 0.17744027E-01 mylbfgs> Energy and RMS force= -169.8490172 0.4270690406 after 1 steps, step: 0.17744E-01 mylbfgs> Energy and RMS force= -169.9258518 0.6180119528 after 2 steps, step: 0.11773 energy increase: -169.925851828137 to -169.901660473693 decreasing step to 0.71423463E-02 mylbfgs> Energy and RMS force= -169.9416021 0.5274631961 after 3 steps, step: 0.71423E-02 bfgsts> RMS grad= 0.5274838 subspace grad= 0.5274632 unscaled EF step length= 0.0202651 BFGSTS> Beginning of optimization cycle 29. --------------------------------------- potential> Energy for last cycle= -169.9416021243 potential> RMS force: 0.5274837547 |gradient|=5.631985326 Largest eigenvalue converged in 10 steps. Eigenvalue= 707.4444357 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9832 Smallest eigenvalue converged in 33 steps. Eigenvalue= -10.5809306 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9929 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.673167E-01 -0.105809E+02 0.636182E-02 0.161051E+00 0.806736E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.9413879 0.5274473984 after 0 steps mylbfgs> Energy and RMS force= -169.9858838 0.2638794989 after 1 steps, step: 0.22736E-01 mylbfgs> Energy and RMS force= -170.0048778 0.2252815650 after 2 steps, step: 0.29823E-01 mylbfgs> Energy and RMS force= -170.0546081 0.5366694257 after 3 steps, step: 0.61049E-01 bfgsts> RMS grad= 0.5366695 subspace grad= 0.5366694 unscaled EF step length= 0.0063618 BFGSTS> Beginning of optimization cycle 30. --------------------------------------- potential> Energy for last cycle= -170.0546080943 potential> RMS force: 0.5366695097 |gradient|=5.730062351 Largest eigenvalue converged in 9 steps. Eigenvalue= 663.5930059 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9844 Smallest eigenvalue converged in 33 steps. Eigenvalue= -11.2216852 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9955 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.741667E-01 -0.112217E+02 -0.660895E-02 0.177156E+00 0.172383E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.0543627 0.5365199276 after 0 steps mylbfgs> Energy and RMS force= -170.1263513 0.5313900327 after 1 steps, step: 0.75801E-01 mylbfgs> Energy and RMS force= -170.1856266 0.5794387686 after 2 steps, step: 0.20000 mylbfgs> Energy and RMS force= -170.1981564 1.051378650 after 3 steps, step: 0.58771E-01 bfgsts> RMS grad= 1.0514857 subspace grad= 1.0513786 unscaled EF step length= 0.0066089 BFGSTS> Beginning of optimization cycle 31. --------------------------------------- potential> Energy for last cycle= -170.1981563695 potential> RMS force: 1.0514857416 |gradient|=11.22679554 Largest eigenvalue converged in 10 steps. Eigenvalue= 678.6525101 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9740 Smallest eigenvalue converged in 56 steps. Eigenvalue= -8.3909500 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9516 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.921952E-02 -0.839095E+01 0.109874E-02 0.194872E+00 0.380724E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.1981513 1.051482458 after 0 steps mylbfgs> Energy and RMS force= -170.2994542 0.2747172191 after 1 steps, step: 0.36998E-01 mylbfgs> Energy and RMS force= -170.3293175 0.2285540188 after 2 steps, step: 0.38089E-01 mylbfgs> Energy and RMS force= -170.3775418 0.3296617743 after 3 steps, step: 0.72263E-01 bfgsts> RMS grad= 0.3300350 subspace grad= 0.3296618 unscaled EF step length= 0.0010987 BFGSTS> Beginning of optimization cycle 32. --------------------------------------- potential> Energy for last cycle= -170.3775418059 potential> RMS force: 0.3300349571 |gradient|=3.523809063 Largest eigenvalue converged in 41 steps. Eigenvalue= 686.4417693 Overlap between previous and new eigenvectors for largest eigenvalue= 0.7848 Smallest eigenvalue converged in 43 steps. Eigenvalue= -9.5389058 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9799 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.312094E+00 -0.953891E+01 0.326831E-01 0.200000E+00 0.214295E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.3723725 0.3293491069 after 0 steps energy increase: -170.372372483821 to -170.352306498454 decreasing step to 0.46446282E-02 mylbfgs> Energy and RMS force= -170.3806935 0.2584621178 after 1 steps, step: 0.46446E-02 mylbfgs> Energy and RMS force= -170.4024674 0.1525660955 after 2 steps, step: 0.29909E-01 mylbfgs> Energy and RMS force= -170.4126416 0.1947825459 after 3 steps, step: 0.16159E-01 bfgsts> RMS grad= 0.1947920 subspace grad= 0.1947825 unscaled EF step length= 0.0326831 BFGSTS> Beginning of optimization cycle 33. --------------------------------------- potential> Energy for last cycle= -170.4126415895 potential> RMS force: 0.1947919705 |gradient|=2.079809111 Largest eigenvalue converged in 6 steps. Eigenvalue= 672.7756213 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9983 Smallest eigenvalue converged in 25 steps. Eigenvalue= -10.2423498 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9971 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.351496E-01 -0.102423E+02 -0.343175E-02 0.200000E+00 0.149073E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4125813 0.1947292597 after 0 steps mylbfgs> Energy and RMS force= -170.4238801 0.1513571700 after 1 steps, step: 0.18666E-01 mylbfgs> Energy and RMS force= -170.4349954 0.1595708443 after 2 steps, step: 0.29974E-01 mylbfgs> Energy and RMS force= -170.4413213 0.1365111740 after 3 steps, step: 0.16182E-01 bfgsts> RMS grad= 0.1365119 subspace grad= 0.1365112 unscaled EF step length= 0.0034318 BFGSTS> Beginning of optimization cycle 34. --------------------------------------- potential> Energy for last cycle= -170.4413213045 potential> RMS force: 0.1365118991 |gradient|=1.457548229 Largest eigenvalue converged in 9 steps. Eigenvalue= 668.3905802 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9961 Smallest eigenvalue converged in 34 steps. Eigenvalue= -11.3744765 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9953 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.267688E-01 -0.113745E+02 -0.235339E-02 0.200000E+00 0.711958E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4412898 0.1364770834 after 0 steps mylbfgs> Energy and RMS force= -170.4451839 0.8691586486E-01 after 1 steps, step: 0.60138E-02 mylbfgs> Energy and RMS force= -170.4486674 0.6351649948E-01 after 2 steps, step: 0.99171E-02 mylbfgs> Energy and RMS force= -170.4504736 0.8635763096E-01 after 3 steps, step: 0.11076E-01 bfgsts> RMS grad= 0.0863577 subspace grad= 0.0863576 unscaled EF step length= 0.0023534 BFGSTS> Beginning of optimization cycle 35. --------------------------------------- potential> Energy for last cycle= -170.4504735636 potential> RMS force: 0.0863577279 |gradient|=.9220482190 Largest eigenvalue converged in 4 steps. Eigenvalue= 660.7932802 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9995 Smallest eigenvalue converged in 7 steps. Eigenvalue= -11.8987243 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9999 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.334688E-02 -0.118987E+02 -0.281280E-03 0.200000E+00 0.133580E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4504731 0.8635444669E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4523128 0.5726988923E-01 after 1 steps, step: 0.67491E-02 mylbfgs> Energy and RMS force= -170.4547441 0.5929391034E-01 after 2 steps, step: 0.12154E-01 mylbfgs> Energy and RMS force= -170.4571827 0.7875312677E-01 after 3 steps, step: 0.13626E-01 mylbfgs> Energy and RMS force= -170.4620618 0.1067056677 after 4 steps, step: 0.34791E-01 mylbfgs> Energy and RMS force= -170.4668739 0.1374494237 after 5 steps, step: 0.36433E-01 mylbfgs> Energy and RMS force= -170.4723866 0.8976255557E-01 after 6 steps, step: 0.16898E-01 mylbfgs> Energy and RMS force= -170.4771504 0.8190489478E-01 after 7 steps, step: 0.14191E-01 mylbfgs> Energy and RMS force= -170.4800613 0.1083438062 after 8 steps, step: 0.14386E-01 mylbfgs> Energy and RMS force= -170.4840316 0.8417360938E-01 after 9 steps, step: 0.16240E-01 mylbfgs> Energy and RMS force= -170.4884698 0.1127044998 after 10 steps, step: 0.28160E-01 mylbfgs> Energy and RMS force= -170.4908840 0.1011217315 after 11 steps, step: 0.18773E-01 mylbfgs> Energy and RMS force= -170.4925854 0.5520453929E-01 after 12 steps, step: 0.37231E-02 mylbfgs> Energy and RMS force= -170.4944671 0.4046700154E-01 after 13 steps, step: 0.67745E-02 mylbfgs> Energy and RMS force= -170.4959304 0.5127752026E-01 after 14 steps, step: 0.15696E-01 energy increase: -170.495930351008 to -170.495689655165 decreasing step to 0.22968945E-02 mylbfgs> Energy and RMS force= -170.4963396 0.4886188010E-01 after 15 steps, step: 0.22969E-02 mylbfgs> Energy and RMS force= -170.4981828 0.4178454652E-01 after 16 steps, step: 0.18378E-01 energy increase: -170.498182768145 to -170.497894630866 decreasing step to 0.18118920E-02 mylbfgs> Energy and RMS force= -170.4984120 0.3561823850E-01 after 17 steps, step: 0.18119E-02 mylbfgs> Energy and RMS force= -170.4994463 0.4011252089E-01 after 18 steps, step: 0.10503E-01 mylbfgs> Energy and RMS force= -170.5003180 0.4252833555E-01 after 19 steps, step: 0.80514E-02 mylbfgs> Energy and RMS force= -170.5006025 0.9662574234E-01 after 20 steps, step: 0.18343E-01 mylbfgs> Energy and RMS force= -170.5017366 0.2445464360E-01 after 21 steps, step: 0.34954E-02 mylbfgs> Energy and RMS force= -170.5019280 0.1680916056E-01 after 22 steps, step: 0.20261E-02 mylbfgs> Energy and RMS force= -170.5021313 0.1765876483E-01 after 23 steps, step: 0.37394E-02 energy increase: -170.502131258766 to -170.502090671470 decreasing step to 0.45924264E-03 mylbfgs> Energy and RMS force= -170.5021571 0.1378677431E-01 after 24 steps, step: 0.45924E-03 mylbfgs> Energy and RMS force= -170.5022277 0.7561808010E-02 after 25 steps, step: 0.22163E-02 bfgsts> RMS grad= 0.0285303 subspace grad= 0.0075618 unscaled EF step length= 0.0002813 BFGSTS> Beginning of optimization cycle 36. --------------------------------------- potential> Energy for last cycle= -170.5022277476 potential> RMS force: 0.0285302508 |gradient|=.3046197203 Largest eigenvalue converged in 10 steps. Eigenvalue= 643.4198566 Overlap between previous and new eigenvectors for largest eigenvalue= 0.9836 Smallest eigenvalue converged in 50 steps. Eigenvalue= -11.0131343 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9722 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.288714E+00 -0.110131E+02 0.261974E-01 0.200000E+00 0.154083E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4984081 0.1030735692E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4988639 0.1392195430E-01 after 1 steps, step: 0.14517E-01 energy increase: -170.498863859817 to -170.497614776297 decreasing step to 0.10903824E-02 mylbfgs> Energy and RMS force= -170.4989149 0.1045873737E-01 after 2 steps, step: 0.10904E-02 mylbfgs> Energy and RMS force= -170.4990070 0.9690662575E-02 after 3 steps, step: 0.29979E-02 bfgsts> RMS grad= 0.0097358 subspace grad= 0.0096907 unscaled EF step length= 0.0261974 BFGSTS> Beginning of optimization cycle 37. --------------------------------------- potential> Energy for last cycle= -170.4990070165 potential> RMS force: 0.0097358285 |gradient|=.1039502030 Largest eigenvalue converged in 2 steps. Eigenvalue= 642.3048052 Overlap between previous and new eigenvectors for largest eigenvalue= 1.000 Smallest eigenvalue converged in 19 steps. Eigenvalue= -11.1123596 Overlap between previous and new eigenvectors for smallest eigenvalue= 0.9988 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.966184E-02 -0.111124E+02 -0.869467E-03 0.200000E+00 0.329627E-03 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4990028 0.9699529696E-02 after 0 steps mylbfgs> Energy and RMS force= -170.4990513 0.1873464297E-01 after 1 steps, step: 0.35549E-02 mylbfgs> Energy and RMS force= -170.4990927 0.7782872557E-02 after 2 steps, step: 0.11853E-02 mylbfgs> Energy and RMS force= -170.4991066 0.4482572368E-02 after 3 steps, step: 0.54132E-03 bfgsts> RMS grad= 0.0044826 subspace grad= 0.0044826 unscaled EF step length= 0.0008695 BFGSTS> Beginning of optimization cycle 38. --------------------------------------- potential> Energy for last cycle= -170.4991065654 potential> RMS force: 0.0044825747 |gradient|=.4786080107E-01 Largest eigenvalue converged in 2 steps. Eigenvalue= 643.0127899 Overlap between previous and new eigenvectors for largest eigenvalue= 1.000 Smallest eigenvalue converged in 2 steps. Eigenvalue= -11.1283190 Overlap between previous and new eigenvectors for smallest eigenvalue= 1.000 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.647651E-04 -0.111283E+02 0.581985E-05 0.200000E+00 0.293036E-04 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4991066 0.4482538924E-02 after 0 steps mylbfgs> Energy and RMS force= -170.4991206 0.3512014925E-02 after 1 steps, step: 0.70197E-03 mylbfgs> Energy and RMS force= -170.4991256 0.6562726510E-02 after 2 steps, step: 0.88415E-03 mylbfgs> Energy and RMS force= -170.4991311 0.2959322151E-02 after 3 steps, step: 0.23931E-03 mylbfgs> Energy and RMS force= -170.4991346 0.1807930538E-02 after 4 steps, step: 0.39024E-03 mylbfgs> Energy and RMS force= -170.4991362 0.1723793101E-02 after 5 steps, step: 0.21379E-03 mylbfgs> Energy and RMS force= -170.4991375 0.2768801175E-02 after 6 steps, step: 0.46916E-03 mylbfgs> Energy and RMS force= -170.4991387 0.1686396193E-02 after 7 steps, step: 0.24143E-03 mylbfgs> Energy and RMS force= -170.4991391 0.6915776216E-03 after 8 steps, step: 0.10179E-03 mylbfgs> Final energy is -170.49913909394430 bfgsts> RMS grad= 0.0006917 subspace grad= 0.0006916 unscaled EF step length= 0.0000058 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.94432 0.96432 1.01031 59.58545 62.42699 63.74911 symmetry> The full molecular point group is C1 . symmetry> The largest Abelian subgroup of the full molecular point group is C1 . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 1 geopt> **** CONVERGED **** bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.111283E+02 0.200000E-01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- Updating structure with quadratic steepest-descent steps. Beginning of optimization cycle 1. ------------------------------------- potential> Energy for last cycle= -170.5013467049 potential> RMS force: 0.0208841414 |gradient|=.2229816117 Eigenvalues of the Hessian matrix: 641.60185 600.20108 578.58094 533.78325 525.28530 506.51567 491.25476 479.17265 454.97763 438.05000 437.57126 421.84646 401.42760 394.58192 387.89101 383.86755 373.57360 364.45891 351.36475 348.02290 339.79308 337.77361 335.79453 332.83420 319.78877 314.45393 308.98642 300.60422 292.40793 284.53030 261.26770 256.42630 255.48438 249.98726 242.38804 235.26170 232.80799 229.56193 217.78991 214.17116 212.38955 208.56167 202.83276 195.99605 188.39645 183.62115 177.51913 176.30683 171.37692 167.95684 165.03586 159.86055 157.11863 152.54335 145.43075 143.88480 138.16948 134.09761 128.89137 127.31399 125.92873 118.23215 116.07196 114.47936 112.58525 110.99966 109.01879 108.23221 105.88567 103.62265 102.40604 99.05871 94.64936 92.35043 89.31822 85.57397 81.85296 78.84128 75.55361 74.40103 71.31963 69.20740 69.05732 67.02457 66.24461 64.36221 60.43113 58.03451 56.35750 53.54797 47.04127 44.98083 43.18731 41.88584 38.54592 34.25689 31.81259 29.81342 25.80453 22.97483 21.08625 18.08473 17.89083 14.23350 11.41213 7.06077 3.04866 -10.97412 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.4832358034 Log product of positive Hessian eigenvalues = 522.4539196951 efol> Estimated arc length= 0.101136 for t= 0.161 integration steps= 36 efol> % of step and gradient along softest mode= 99.999415 99.009660 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.207350E-12 0.101643E+07 0.000000E+00 0.100000E+00 0.000000E+00 2 0.533874E-13 0.100671E+07 0.000000E+00 0.100000E+00 0.000000E+00 3 -0.377628E-15 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 4 0.246351E-16 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 5 0.260209E-15 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 6 -0.625910E-13 0.976860E+06 0.000000E+00 0.100000E+00 0.000000E+00 7 -0.393376E-02 0.641602E+03 0.613116E-05 0.100000E+00 0.000000E+00 8 -0.236454E-02 0.600201E+03 0.393957E-05 0.100000E+00 0.000000E+00 9 0.504672E-02 0.578581E+03 -0.872259E-05 0.100000E+00 0.000000E+00 10 -0.179671E-02 0.533783E+03 0.336600E-05 0.100000E+00 0.000000E+00 11 0.115171E-01 0.525285E+03 -0.219255E-04 0.100000E+00 0.000000E+00 12 0.369562E-02 0.506516E+03 -0.729616E-05 0.100000E+00 0.000000E+00 13 -0.681105E-02 0.491255E+03 0.138646E-04 0.100000E+00 0.000000E+00 14 -0.120292E-01 0.479173E+03 0.251042E-04 0.100000E+00 0.000000E+00 15 0.121627E-02 0.454978E+03 -0.267326E-05 0.100000E+00 0.000000E+00 16 -0.225817E-02 0.438050E+03 0.515505E-05 0.100000E+00 0.000000E+00 17 0.259377E-02 0.437571E+03 -0.592766E-05 0.100000E+00 0.000000E+00 18 -0.314006E-02 0.421846E+03 0.744360E-05 0.100000E+00 0.000000E+00 19 0.669903E-02 0.401428E+03 -0.166880E-04 0.100000E+00 0.000000E+00 20 0.250379E-02 0.394582E+03 -0.634543E-05 0.100000E+00 0.000000E+00 21 -0.326055E-02 0.387891E+03 0.840584E-05 0.100000E+00 0.000000E+00 22 0.397298E-02 0.383868E+03 -0.103499E-04 0.100000E+00 0.000000E+00 23 0.223752E-02 0.373574E+03 -0.598950E-05 0.100000E+00 0.000000E+00 24 0.261410E-02 0.364459E+03 -0.717255E-05 0.100000E+00 0.000000E+00 25 -0.136910E-02 0.351365E+03 0.389653E-05 0.100000E+00 0.000000E+00 26 0.338173E-02 0.348023E+03 -0.971698E-05 0.100000E+00 0.000000E+00 27 -0.658648E-03 0.339793E+03 0.193838E-05 0.100000E+00 0.000000E+00 28 -0.114124E-02 0.337774E+03 0.337871E-05 0.100000E+00 0.000000E+00 29 -0.766572E-02 0.335795E+03 0.228286E-04 0.100000E+00 0.000000E+00 30 -0.160091E-02 0.332834E+03 0.480993E-05 0.100000E+00 0.000000E+00 31 -0.310964E-02 0.319789E+03 0.972405E-05 0.100000E+00 0.000000E+00 32 0.622391E-02 0.314454E+03 -0.197928E-04 0.100000E+00 0.000000E+00 33 0.196362E-02 0.308986E+03 -0.635503E-05 0.100000E+00 0.000000E+00 34 0.834409E-03 0.300604E+03 -0.277577E-05 0.100000E+00 0.000000E+00 35 0.391690E-03 0.292408E+03 -0.133953E-05 0.100000E+00 0.000000E+00 36 0.139348E-02 0.284530E+03 -0.489747E-05 0.100000E+00 0.000000E+00 37 -0.901201E-03 0.261268E+03 0.344934E-05 0.100000E+00 0.000000E+00 38 0.644608E-03 0.256426E+03 -0.251382E-05 0.100000E+00 0.000000E+00 39 -0.227937E-02 0.255484E+03 0.892175E-05 0.100000E+00 0.000000E+00 40 -0.600199E-02 0.249987E+03 0.240092E-04 0.100000E+00 0.000000E+00 41 -0.134700E-03 0.242388E+03 0.555720E-06 0.100000E+00 0.000000E+00 42 0.245727E-02 0.235262E+03 -0.104448E-04 0.100000E+00 0.000000E+00 43 -0.134119E-02 0.232808E+03 0.576094E-05 0.100000E+00 0.000000E+00 44 0.379618E-03 0.229562E+03 -0.165366E-05 0.100000E+00 0.000000E+00 45 -0.248136E-02 0.217790E+03 0.113934E-04 0.100000E+00 0.000000E+00 46 0.402182E-02 0.214171E+03 -0.187785E-04 0.100000E+00 0.000000E+00 47 0.912431E-03 0.212390E+03 -0.429603E-05 0.100000E+00 0.000000E+00 48 -0.179632E-02 0.208562E+03 0.861288E-05 0.100000E+00 0.000000E+00 49 -0.153074E-02 0.202833E+03 0.754683E-05 0.100000E+00 0.000000E+00 50 0.169180E-02 0.195996E+03 -0.863180E-05 0.100000E+00 0.000000E+00 51 -0.385329E-02 0.188396E+03 0.204531E-04 0.100000E+00 0.000000E+00 52 0.191488E-02 0.183621E+03 -0.104284E-04 0.100000E+00 0.000000E+00 53 0.335786E-02 0.177519E+03 -0.189155E-04 0.100000E+00 0.000000E+00 54 -0.400685E-02 0.176307E+03 0.227266E-04 0.100000E+00 0.000000E+00 55 -0.815755E-03 0.171377E+03 0.476001E-05 0.100000E+00 0.000000E+00 56 0.571949E-03 0.167957E+03 -0.340533E-05 0.100000E+00 0.000000E+00 57 -0.279232E-02 0.165036E+03 0.169194E-04 0.100000E+00 0.000000E+00 58 0.454558E-02 0.159861E+03 -0.284346E-04 0.100000E+00 0.000000E+00 59 -0.276719E-02 0.157119E+03 0.176121E-04 0.100000E+00 0.000000E+00 60 0.508629E-02 0.152543E+03 -0.333432E-04 0.100000E+00 0.000000E+00 61 0.258859E-02 0.145431E+03 -0.177995E-04 0.100000E+00 0.000000E+00 62 -0.195574E-02 0.143885E+03 0.135924E-04 0.100000E+00 0.000000E+00 63 0.365309E-03 0.138169E+03 -0.264392E-05 0.100000E+00 0.000000E+00 64 -0.926919E-03 0.134098E+03 0.691227E-05 0.100000E+00 0.000000E+00 65 -0.298294E-02 0.128891E+03 0.231431E-04 0.100000E+00 0.000000E+00 66 0.344567E-02 0.127314E+03 -0.270644E-04 0.100000E+00 0.000000E+00 67 -0.164649E-02 0.125929E+03 0.130748E-04 0.100000E+00 0.000000E+00 68 -0.258637E-02 0.118232E+03 0.218754E-04 0.100000E+00 0.000000E+00 69 -0.521589E-03 0.116072E+03 0.449367E-05 0.100000E+00 0.000000E+00 70 -0.436170E-03 0.114479E+03 0.381003E-05 0.100000E+00 0.000000E+00 71 0.395057E-02 0.112585E+03 -0.350896E-04 0.100000E+00 0.000000E+00 72 0.136754E-02 0.111000E+03 -0.123203E-04 0.100000E+00 0.000000E+00 73 -0.261032E-02 0.109019E+03 0.239437E-04 0.100000E+00 0.000000E+00 74 0.125081E-02 0.108232E+03 -0.115567E-04 0.100000E+00 0.000000E+00 75 -0.353097E-02 0.105886E+03 0.333470E-04 0.100000E+00 0.000000E+00 76 0.226651E-02 0.103623E+03 -0.218727E-04 0.100000E+00 0.000000E+00 77 -0.145099E-02 0.102406E+03 0.141690E-04 0.100000E+00 0.000000E+00 78 -0.215579E-02 0.990587E+02 0.217627E-04 0.100000E+00 0.000000E+00 79 -0.119386E-02 0.946494E+02 0.126135E-04 0.100000E+00 0.000000E+00 80 -0.265170E-02 0.923504E+02 0.287135E-04 0.100000E+00 0.000000E+00 81 -0.263004E-03 0.893182E+02 0.294457E-05 0.100000E+00 0.000000E+00 82 0.308093E-03 0.855740E+02 -0.360031E-05 0.100000E+00 0.000000E+00 83 0.183610E-02 0.818530E+02 -0.224316E-04 0.100000E+00 0.000000E+00 84 -0.370818E-03 0.788413E+02 0.470333E-05 0.100000E+00 0.000000E+00 85 0.613280E-03 0.755536E+02 -0.811711E-05 0.100000E+00 0.000000E+00 86 0.868848E-03 0.744010E+02 -0.116778E-04 0.100000E+00 0.000000E+00 87 -0.817294E-03 0.713196E+02 0.114595E-04 0.100000E+00 0.000000E+00 88 -0.159660E-02 0.692074E+02 0.230694E-04 0.100000E+00 0.000000E+00 89 0.670757E-03 0.690573E+02 -0.971291E-05 0.100000E+00 0.000000E+00 90 0.153870E-02 0.670246E+02 -0.229568E-04 0.100000E+00 0.000000E+00 91 -0.228409E-02 0.662446E+02 0.344788E-04 0.100000E+00 0.000000E+00 92 0.202765E-02 0.643622E+02 -0.315028E-04 0.100000E+00 0.000000E+00 93 0.434209E-03 0.604311E+02 -0.718477E-05 0.100000E+00 0.000000E+00 94 0.337521E-03 0.580345E+02 -0.581538E-05 0.100000E+00 0.000000E+00 95 -0.119725E-02 0.563575E+02 0.212415E-04 0.100000E+00 0.000000E+00 96 0.184369E-02 0.535480E+02 -0.344246E-04 0.100000E+00 0.000000E+00 97 0.709677E-04 0.470413E+02 -0.150787E-05 0.100000E+00 0.000000E+00 98 0.181806E-02 0.449808E+02 -0.403902E-04 0.100000E+00 0.000000E+00 99 -0.223459E-03 0.431873E+02 0.516933E-05 0.100000E+00 0.000000E+00 100 0.440824E-03 0.418858E+02 -0.105122E-04 0.100000E+00 0.000000E+00 101 0.213225E-02 0.385459E+02 -0.552073E-04 0.100000E+00 0.000000E+00 102 0.149433E-02 0.342569E+02 -0.434484E-04 0.100000E+00 0.000000E+00 103 0.168003E-02 0.318126E+02 -0.524995E-04 0.100000E+00 0.000000E+00 104 -0.926696E-03 0.298134E+02 0.308308E-04 0.100000E+00 0.000000E+00 105 0.196708E-03 0.258045E+02 -0.750475E-05 0.100000E+00 0.000000E+00 106 -0.780928E-03 0.229748E+02 0.331580E-04 0.100000E+00 0.000000E+00 107 -0.210917E-02 0.210863E+02 0.967022E-04 0.100000E+00 0.000000E+00 108 -0.101760E-02 0.180847E+02 0.532328E-04 0.100000E+00 0.000000E+00 109 0.383402E-03 0.178908E+02 -0.202372E-04 0.100000E+00 0.000000E+00 110 0.209545E-02 0.142335E+02 -0.132430E-03 0.100000E+00 0.000000E+00 111 0.215527E-02 0.114121E+02 -0.158938E-03 0.100000E+00 0.000000E+00 112 0.154912E-02 0.706077E+01 -0.149227E-03 0.100000E+00 0.000000E+00 113 -0.243477E-03 0.304866E+01 0.310447E-04 0.100000E+00 0.000000E+00 114 0.220773E+00 -0.109741E+02 -0.981972E-01 0.100000E+00 0.000000E+00 ------------------------------------------------------------------------------- Beginning of optimization cycle 2. ------------------------------------- potential> Energy for last cycle= -170.5733128440 potential> RMS force: 0.1373404668 |gradient|=1.466394911 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.1919037799 Log product of positive Hessian eigenvalues = 523.3803451961 efol> Estimated arc length= 0.100119 for t= 0.058 integration steps= 85 efol> % of step and gradient along softest mode= 99.865266 86.254122 Beginning of optimization cycle 3. ------------------------------------- potential> Energy for last cycle= -170.7472956658 potential> RMS force: 0.2166835640 |gradient|=2.313547369 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.2402352607 Log product of positive Hessian eigenvalues = 524.8326400777 efol> Estimated arc length= 0.100188 for t= 0.038 integration steps= 88 efol> % of step and gradient along softest mode= 99.791821 95.760257 Beginning of optimization cycle 4. ------------------------------------- potential> Energy for last cycle= -171.0034903690 potential> RMS force: 0.2727202664 |gradient|=2.911855626 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.2511564044 Log product of positive Hessian eigenvalues = 526.6661034696 efol> Estimated arc length= 0.100318 for t= 0.033 integration steps= 97 efol> % of step and gradient along softest mode= 98.719172 95.958353 Beginning of optimization cycle 5. ------------------------------------- potential> Energy for last cycle= -171.2867540746 potential> RMS force: 0.2607409824 |gradient|=2.783951872 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.3474448794 Log product of positive Hessian eigenvalues = 529.8857074855 efol> Estimated arc length= 0.100603 for t= 0.041 integration steps= 113 efol> % of step and gradient along softest mode= 93.359152 86.649060 Beginning of optimization cycle 6. ------------------------------------- potential> Energy for last cycle= -171.5244183800 potential> RMS force: 0.2023722164 |gradient|=2.160743990 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.3381677156 Log product of positive Hessian eigenvalues = 532.5707935934 efol> Estimated arc length= 0.100638 for t= 0.057 integration steps= 124 efol> % of step and gradient along softest mode= 96.648058 88.926239 Beginning of optimization cycle 7. ------------------------------------- potential> Energy for last cycle= -171.6987843938 potential> RMS force: 0.1376580308 |gradient|=1.469785567 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.1907270887 Log product of positive Hessian eigenvalues = 534.1310434935 efol> Estimated arc length= 0.100131 for t= 0.092 integration steps= 135 efol> % of step and gradient along softest mode= 98.981148 94.425988 Beginning of optimization cycle 8. ------------------------------------- potential> Energy for last cycle= -171.8089959169 potential> RMS force: 0.0794743454 |gradient|=.8485538046 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.1413151081 Log product of positive Hessian eigenvalues = 535.0775399342 efol> Estimated arc length= 0.100015 for t= 0.271 integration steps= 230 efol> % of step and gradient along softest mode= 99.908053 92.084194 Beginning of optimization cycle 9. ------------------------------------- potential> Energy for last cycle= -171.8546104066 potential> RMS force: 0.0309313488 |gradient|=.3302564321 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.1201891160 Log product of positive Hessian eigenvalues = 535.4682623726 efol> Estimated arc length= 0.019303 for t= 2.813 integration steps= 929 efol> % of step and gradient along softest mode= 99.504824 38.177346 Beginning of optimization cycle 10. ------------------------------------- potential> Energy for last cycle= -171.8560220126 potential> RMS force: 0.0009759947 |gradient|=.1042077157E-01 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 195.2271952727 Log product of positive Hessian eigenvalues = 535.5169835909 efol> Estimated arc length= 0.000652 for t= 3.263 integration steps= 34 efol> % of step and gradient along softest mode= 93.903334 13.632625 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.94072 0.95269 1.01974 59.03420 63.18913 63.99323 symmetry> The full molecular point group is C1 . symmetry> The largest Abelian subgroup of the full molecular point group is C1 . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 1 Plus side of path: 10 steps. Energy= -171.8560220 time= 0.10 Updating structure with quadratic steepest-descent steps. Beginning of optimization cycle 1. ------------------------------------- potential> Energy for last cycle= -170.5013691227 potential> RMS force: 0.0211394051 |gradient|=.2257070826 Eigenvalues of the Hessian matrix: 644.98382 602.11409 578.08794 537.24779 527.09808 508.03225 491.68759 479.94636 455.93543 439.03541 438.65247 422.59382 402.18599 395.30968 390.13076 383.75849 373.65488 365.64884 350.59211 348.42999 340.22785 337.86270 333.39781 332.36852 319.69126 314.23247 309.16806 298.38084 292.28723 283.52524 260.56426 256.87554 255.74613 249.18390 241.46899 233.61299 232.09853 229.37459 217.90139 214.05455 212.32111 208.32423 202.45951 194.80114 188.33264 183.67171 177.26161 176.18616 171.10854 167.39837 165.06899 159.30094 157.01010 151.63543 145.38320 144.07845 137.92974 134.76812 129.32792 127.88761 125.76940 118.17793 116.22782 114.42781 112.56559 110.62305 109.05799 108.04395 106.16706 103.28773 102.02130 98.95963 94.47289 92.29539 89.32321 85.77325 81.34557 78.32200 75.09537 74.30633 71.16999 69.31615 68.51848 66.91727 66.02272 64.06379 59.96411 57.75581 56.41654 53.44348 46.56776 45.57848 43.12875 41.67116 38.40565 34.05299 31.27269 28.80317 24.48651 21.95569 21.24785 18.40992 17.80891 13.50438 11.47511 7.88021 2.45528 -11.20184 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.4737230427 Log product of positive Hessian eigenvalues = 522.0879752867 efol> Estimated arc length= 0.102089 for t= 0.159 integration steps= 36 efol> % of step and gradient along softest mode= 99.998735 98.974240 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.208955E-12 0.101563E+07 0.000000E+00 0.100000E+00 0.000000E+00 2 -0.521339E-13 0.100647E+07 0.000000E+00 0.100000E+00 0.000000E+00 3 0.274746E-15 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 4 -0.175207E-15 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 5 -0.542101E-15 0.100000E+07 0.000000E+00 0.100000E+00 0.000000E+00 6 0.521861E-13 0.977897E+06 0.000000E+00 0.100000E+00 0.000000E+00 7 -0.507471E-02 0.644984E+03 0.786796E-05 0.100000E+00 0.000000E+00 8 -0.248523E-02 0.602114E+03 0.412751E-05 0.100000E+00 0.000000E+00 9 0.386425E-02 0.578088E+03 -0.668453E-05 0.100000E+00 0.000000E+00 10 -0.109689E-02 0.537248E+03 0.204168E-05 0.100000E+00 0.000000E+00 11 0.116014E-01 0.527098E+03 -0.220100E-04 0.100000E+00 0.000000E+00 12 0.416521E-02 0.508032E+03 -0.819872E-05 0.100000E+00 0.000000E+00 13 -0.771613E-02 0.491688E+03 0.156932E-04 0.100000E+00 0.000000E+00 14 -0.116090E-01 0.479946E+03 0.241881E-04 0.100000E+00 0.000000E+00 15 0.185692E-02 0.455935E+03 -0.407277E-05 0.100000E+00 0.000000E+00 16 0.149576E-02 0.439035E+03 -0.340693E-05 0.100000E+00 0.000000E+00 17 -0.268166E-02 0.438652E+03 0.611340E-05 0.100000E+00 0.000000E+00 18 -0.257671E-02 0.422594E+03 0.609737E-05 0.100000E+00 0.000000E+00 19 0.668907E-02 0.402186E+03 -0.166318E-04 0.100000E+00 0.000000E+00 20 0.123586E-02 0.395310E+03 -0.312630E-05 0.100000E+00 0.000000E+00 21 -0.368097E-02 0.390131E+03 0.943522E-05 0.100000E+00 0.000000E+00 22 0.419700E-02 0.383758E+03 -0.109366E-04 0.100000E+00 0.000000E+00 23 0.264433E-02 0.373655E+03 -0.707693E-05 0.100000E+00 0.000000E+00 24 0.362175E-02 0.365649E+03 -0.990499E-05 0.100000E+00 0.000000E+00 25 -0.143829E-02 0.350592E+03 0.410246E-05 0.100000E+00 0.000000E+00 26 0.290527E-02 0.348430E+03 -0.833818E-05 0.100000E+00 0.000000E+00 27 -0.529017E-04 0.340228E+03 0.155489E-06 0.100000E+00 0.000000E+00 28 0.249932E-03 0.337863E+03 -0.739745E-06 0.100000E+00 0.000000E+00 29 0.749633E-02 0.333398E+03 -0.224846E-04 0.100000E+00 0.000000E+00 30 0.319912E-02 0.332369E+03 -0.962522E-05 0.100000E+00 0.000000E+00 31 -0.404044E-02 0.319691E+03 0.126386E-04 0.100000E+00 0.000000E+00 32 0.708086E-02 0.314232E+03 -0.225338E-04 0.100000E+00 0.000000E+00 33 0.136680E-02 0.309168E+03 -0.442088E-05 0.100000E+00 0.000000E+00 34 -0.417535E-03 0.298381E+03 0.139933E-05 0.100000E+00 0.000000E+00 35 0.988020E-04 0.292287E+03 -0.338030E-06 0.100000E+00 0.000000E+00 36 0.115774E-02 0.283525E+03 -0.408338E-05 0.100000E+00 0.000000E+00 37 -0.118154E-02 0.260564E+03 0.453453E-05 0.100000E+00 0.000000E+00 38 0.103486E-02 0.256876E+03 -0.402864E-05 0.100000E+00 0.000000E+00 39 0.167014E-02 0.255746E+03 -0.653047E-05 0.100000E+00 0.000000E+00 40 -0.533740E-02 0.249184E+03 0.214195E-04 0.100000E+00 0.000000E+00 41 0.966676E-03 0.241469E+03 -0.400331E-05 0.100000E+00 0.000000E+00 42 0.273060E-02 0.233613E+03 -0.116886E-04 0.100000E+00 0.000000E+00 43 0.153056E-02 0.232099E+03 -0.659446E-05 0.100000E+00 0.000000E+00 44 0.478479E-03 0.229375E+03 -0.208602E-05 0.100000E+00 0.000000E+00 45 -0.218495E-02 0.217901E+03 0.100272E-04 0.100000E+00 0.000000E+00 46 0.440399E-02 0.214055E+03 -0.205741E-04 0.100000E+00 0.000000E+00 47 -0.703426E-03 0.212321E+03 0.331303E-05 0.100000E+00 0.000000E+00 48 0.248123E-02 0.208324E+03 -0.119104E-04 0.100000E+00 0.000000E+00 49 -0.230259E-02 0.202460E+03 0.113731E-04 0.100000E+00 0.000000E+00 50 -0.204580E-02 0.194801E+03 0.105020E-04 0.100000E+00 0.000000E+00 51 -0.434454E-02 0.188333E+03 0.230684E-04 0.100000E+00 0.000000E+00 52 0.724898E-03 0.183672E+03 -0.394670E-05 0.100000E+00 0.000000E+00 53 -0.339020E-02 0.177262E+03 0.191254E-04 0.100000E+00 0.000000E+00 54 -0.399665E-02 0.176186E+03 0.226843E-04 0.100000E+00 0.000000E+00 55 0.964031E-03 0.171109E+03 -0.563403E-05 0.100000E+00 0.000000E+00 56 -0.131942E-02 0.167398E+03 0.788194E-05 0.100000E+00 0.000000E+00 57 0.299701E-02 0.165069E+03 -0.181561E-04 0.100000E+00 0.000000E+00 58 -0.483039E-02 0.159301E+03 0.303224E-04 0.100000E+00 0.000000E+00 59 -0.249393E-02 0.157010E+03 0.158839E-04 0.100000E+00 0.000000E+00 60 -0.424216E-02 0.151635E+03 0.279760E-04 0.100000E+00 0.000000E+00 61 -0.178002E-02 0.145383E+03 0.122437E-04 0.100000E+00 0.000000E+00 62 -0.202016E-02 0.144078E+03 0.140212E-04 0.100000E+00 0.000000E+00 63 -0.603796E-03 0.137930E+03 0.437756E-05 0.100000E+00 0.000000E+00 64 -0.214710E-03 0.134768E+03 0.159318E-05 0.100000E+00 0.000000E+00 65 0.341837E-02 0.129328E+03 -0.264318E-04 0.100000E+00 0.000000E+00 66 0.371108E-02 0.127888E+03 -0.290183E-04 0.100000E+00 0.000000E+00 67 0.130352E-02 0.125769E+03 -0.103643E-04 0.100000E+00 0.000000E+00 68 -0.189184E-02 0.118178E+03 0.160084E-04 0.100000E+00 0.000000E+00 69 0.310847E-03 0.116228E+03 -0.267446E-05 0.100000E+00 0.000000E+00 70 0.118012E-02 0.114428E+03 -0.103132E-04 0.100000E+00 0.000000E+00 71 0.331403E-02 0.112566E+03 -0.294408E-04 0.100000E+00 0.000000E+00 72 -0.195059E-02 0.110623E+03 0.176327E-04 0.100000E+00 0.000000E+00 73 0.222387E-02 0.109058E+03 -0.203916E-04 0.100000E+00 0.000000E+00 74 0.889955E-03 0.108044E+03 -0.823698E-05 0.100000E+00 0.000000E+00 75 -0.360129E-02 0.106167E+03 0.339209E-04 0.100000E+00 0.000000E+00 76 0.250863E-02 0.103288E+03 -0.242878E-04 0.100000E+00 0.000000E+00 77 0.165863E-02 0.102021E+03 -0.162577E-04 0.100000E+00 0.000000E+00 78 0.246478E-02 0.989596E+02 -0.249069E-04 0.100000E+00 0.000000E+00 79 -0.111368E-02 0.944729E+02 0.117883E-04 0.100000E+00 0.000000E+00 80 -0.233350E-02 0.922954E+02 0.252829E-04 0.100000E+00 0.000000E+00 81 -0.130676E-02 0.893232E+02 0.146296E-04 0.100000E+00 0.000000E+00 82 -0.189527E-02 0.857732E+02 0.220963E-04 0.100000E+00 0.000000E+00 83 -0.254031E-02 0.813456E+02 0.312286E-04 0.100000E+00 0.000000E+00 84 -0.553507E-03 0.783220E+02 0.706704E-05 0.100000E+00 0.000000E+00 85 -0.959514E-03 0.750954E+02 0.127772E-04 0.100000E+00 0.000000E+00 86 -0.155027E-02 0.743063E+02 0.208630E-04 0.100000E+00 0.000000E+00 87 0.192424E-02 0.711700E+02 -0.270369E-04 0.100000E+00 0.000000E+00 88 0.118102E-02 0.693162E+02 -0.170379E-04 0.100000E+00 0.000000E+00 89 0.285134E-03 0.685185E+02 -0.416135E-05 0.100000E+00 0.000000E+00 90 -0.150814E-02 0.669173E+02 0.225369E-04 0.100000E+00 0.000000E+00 91 -0.308731E-02 0.660227E+02 0.467601E-04 0.100000E+00 0.000000E+00 92 -0.258031E-02 0.640638E+02 0.402757E-04 0.100000E+00 0.000000E+00 93 0.178308E-02 0.599641E+02 -0.297337E-04 0.100000E+00 0.000000E+00 94 0.174744E-02 0.577558E+02 -0.302527E-04 0.100000E+00 0.000000E+00 95 0.155517E-02 0.564165E+02 -0.275625E-04 0.100000E+00 0.000000E+00 96 0.235644E-02 0.534435E+02 -0.440834E-04 0.100000E+00 0.000000E+00 97 -0.189011E-02 0.465678E+02 0.405642E-04 0.100000E+00 0.000000E+00 98 -0.238604E-02 0.455785E+02 0.523137E-04 0.100000E+00 0.000000E+00 99 0.856132E-03 0.431287E+02 -0.198302E-04 0.100000E+00 0.000000E+00 100 -0.460169E-03 0.416712E+02 0.110285E-04 0.100000E+00 0.000000E+00 101 0.146439E-02 0.384057E+02 -0.380462E-04 0.100000E+00 0.000000E+00 102 -0.915222E-03 0.340530E+02 0.267588E-04 0.100000E+00 0.000000E+00 103 0.283902E-03 0.312727E+02 -0.901637E-05 0.100000E+00 0.000000E+00 104 -0.136892E-03 0.288032E+02 0.470460E-05 0.100000E+00 0.000000E+00 105 -0.950244E-03 0.244865E+02 0.380257E-04 0.100000E+00 0.000000E+00 106 0.619207E-03 0.219557E+02 -0.273525E-04 0.100000E+00 0.000000E+00 107 -0.132748E-02 0.212479E+02 0.603681E-04 0.100000E+00 0.000000E+00 108 0.472899E-03 0.184099E+02 -0.243242E-04 0.100000E+00 0.000000E+00 109 0.351076E-03 0.178089E+02 -0.185623E-04 0.100000E+00 0.000000E+00 110 0.144806E-02 0.135044E+02 -0.947876E-04 0.100000E+00 0.000000E+00 111 -0.196022E-02 0.114751E+02 0.143428E-03 0.100000E+00 0.000000E+00 112 -0.419735E-02 0.788021E+01 0.381086E-03 0.100000E+00 0.000000E+00 113 -0.133548E-02 0.245528E+01 0.176250E-03 0.100000E+00 0.000000E+00 114 -0.223392E+00 -0.112018E+02 0.991058E-01 0.100000E+00 0.000000E+00 ------------------------------------------------------------------------------- Beginning of optimization cycle 2. ------------------------------------- potential> Energy for last cycle= -170.5775384420 potential> RMS force: 0.1444788117 |gradient|=1.542611579 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.1239399612 Log product of positive Hessian eigenvalues = 521.2456662577 efol> Estimated arc length= 0.101253 for t= 0.054 integration steps= 83 efol> % of step and gradient along softest mode= 99.870753 87.718985 Beginning of optimization cycle 3. ------------------------------------- potential> Energy for last cycle= -170.7725619402 potential> RMS force: 0.2461223372 |gradient|=2.627867454 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.1379488497 Log product of positive Hessian eigenvalues = 520.9033751346 efol> Estimated arc length= 0.101203 for t= 0.032 integration steps= 85 efol> % of step and gradient along softest mode= 99.883321 96.842361 Beginning of optimization cycle 4. ------------------------------------- potential> Energy for last cycle= -171.0881789609 potential> RMS force: 0.3531216765 |gradient|=3.770307772 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.1241346096 Log product of positive Hessian eigenvalues = 521.1814244965 efol> Estimated arc length= 0.100968 for t= 0.024 integration steps= 89 efol> % of step and gradient along softest mode= 99.891624 98.661333 Beginning of optimization cycle 5. ------------------------------------- potential> Energy for last cycle= -171.5118160517 potential> RMS force: 0.4387501995 |gradient|=4.684570214 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.1585146446 Log product of positive Hessian eigenvalues = 522.8036753005 efol> Estimated arc length= 0.100822 for t= 0.020 integration steps= 94 efol> % of step and gradient along softest mode= 99.249560 98.259152 Beginning of optimization cycle 6. ------------------------------------- potential> Energy for last cycle= -172.0004367104 potential> RMS force: 0.4678418456 |gradient|=4.995183995 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.3928247663 Log product of positive Hessian eigenvalues = 525.2521601258 efol> Estimated arc length= 0.100798 for t= 0.020 integration steps= 100 efol> % of step and gradient along softest mode= 95.957387 93.389712 Beginning of optimization cycle 7. ------------------------------------- potential> Energy for last cycle= -172.4886601580 potential> RMS force: 0.4424179831 |gradient|=4.723731426 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 195.8912385255 Log product of positive Hessian eigenvalues = 527.8897159186 efol> Estimated arc length= 0.100880 for t= 0.022 integration steps= 104 efol> % of step and gradient along softest mode= 87.202984 83.710994 Beginning of optimization cycle 8. ------------------------------------- potential> Energy for last cycle= -172.9332294496 potential> RMS force: 0.3851659198 |gradient|=4.112446666 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 196.4799171662 Log product of positive Hessian eigenvalues = 530.4604308602 efol> Estimated arc length= 0.100088 for t= 0.026 integration steps= 108 efol> % of step and gradient along softest mode= 84.256201 78.661446 Beginning of optimization cycle 9. ------------------------------------- potential> Energy for last cycle= -173.3013677878 potential> RMS force: 0.3126886166 |gradient|=3.338600828 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 196.9937411209 Log product of positive Hessian eigenvalues = 533.7960616709 efol> Estimated arc length= 0.100034 for t= 0.033 integration steps= 111 efol> % of step and gradient along softest mode= 92.046543 87.462138 Beginning of optimization cycle 10. ------------------------------------- potential> Energy for last cycle= -173.5933322613 potential> RMS force: 0.2406836115 |gradient|=2.569797754 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.2452434180 Log product of positive Hessian eigenvalues = 536.1924629727 efol> Estimated arc length= 0.100156 for t= 0.047 integration steps= 120 efol> % of step and gradient along softest mode= 97.305050 95.077649 Beginning of optimization cycle 11. ------------------------------------- potential> Energy for last cycle= -173.7813603976 potential> RMS force: 0.1671876392 |gradient|=1.785075506 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.3773353250 Log product of positive Hessian eigenvalues = 537.6140962438 efol> Estimated arc length= 0.100082 for t= 0.083 integration steps= 148 efol> % of step and gradient along softest mode= 93.226109 89.797605 Beginning of optimization cycle 12. ------------------------------------- potential> Energy for last cycle= -173.9035353494 potential> RMS force: 0.0812147174 |gradient|=.8671358932 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.4664438770 Log product of positive Hessian eigenvalues = 538.5260790644 efol> Estimated arc length= 0.068932 for t= 1.858 integration steps= 1611 efol> % of step and gradient along softest mode= 93.526096 73.311867 Beginning of optimization cycle 13. ------------------------------------- potential> Energy for last cycle= -173.9283575326 potential> RMS force: 0.0190774711 |gradient|=.2036916519 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.4561254182 Log product of positive Hessian eigenvalues = 538.6844883613 efol> Estimated arc length= 0.001322 for t= 1.625 integration steps= 331 efol> % of step and gradient along softest mode= 3.259418 0.155446 Beginning of optimization cycle 14. ------------------------------------- potential> Energy for last cycle= -173.9284265905 potential> RMS force: 0.0000230969 |gradient|=.2466070283E-03 Number of negative eigenvalues= 0 Mean modulus of positive Hessian eigenvalues= 197.4613954126 Log product of positive Hessian eigenvalues = 538.6690910212 efol> Estimated arc length= 0.000500 for t= 4.055 integration steps= 1 efol> % of step and gradient along softest mode= 41.594010 3.372865 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.98541 0.98541 0.98541 61.09120 61.09119 61.09119 symmetry> The full molecular point group is O h . symmetry> The largest Abelian subgroup of the full molecular point group is D2h . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 48 Minus side of path: 14 steps. Energy= -173.9284266 time= 0.13 Frames will be dumped to points.path.xyz with probability 1.0000/ 1.0000 steps on the plus/minus sides Transition state will be frame number 11 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -171.8560220 1.3569 -170.4991391 3.4293 -173.9284266 2.008 1.582 4.554 8.345 Elapsed time= 0.46 OPTIM> # of energy calls= 0 time= 0.00 %= 0.0 OPTIM> # of energy+gradient calls= 191 time= 0.00 %= 1.0 OPTIM> # of energy+gradient+Hessian calls= 65 time= 0.01 %= 1.8