OPTIM version 24179, 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= 200 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= 100, smallest e/vector= 100 convergence at 0.0010% fetchz> 114 Cartesian coordinates will be optimised for 38 Lennard-Jones+Axilrod-Teller atoms fetchz> Axilrod-Teller Z*= 0.00000000 fetchz> Lowest 1 eigenvalues and eigenvectors will be calculated non-iteratively 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> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-06 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> Warnings will be issued if atoms become closer than 0.5 units 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 Smallest eigenvalue= -62.0273092 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.708430E+00 -0.620273E+02 0.114198E-01 0.110000E+00 0.171845E-01 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -164.6593490 17.29582178 after 0 steps mylbfgs> Energy and RMS force= -172.1090760 3.277432848 after 1 steps, step: 0.10000 mylbfgs> Energy and RMS force= -172.7938213 2.342455434 after 2 steps, step: 0.23166E-01 mylbfgs> Energy and RMS force= -173.7550699 0.5902463957 after 3 steps, step: 0.67387E-01 bfgsts> RMS grad= 0.6057576 subspace grad= 0.5902464 unscaled EF step length= 0.0114198 BFGSTS> Beginning of optimization cycle 2. --------------------------------------- potential> Energy for last cycle= -173.7550698848 potential> RMS force: 0.6057576463 |gradient|=6.467721792 Smallest eigenvalue= 9.4842218 overlap with previous vector= -0.1853673 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.263413E+00 0.948422E+01 -0.200000E+00 0.990991E-01 0.171845E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -173.5137353 0.5904671809 after 0 steps mylbfgs> Energy and RMS force= -173.6143889 0.3143631537 after 1 steps, step: 0.25100E-01 mylbfgs> Energy and RMS force= -173.6548925 0.2204827106 after 2 steps, step: 0.23376E-01 mylbfgs> Energy and RMS force= -173.6662406 0.2216228450 after 3 steps, step: 0.17724E-01 bfgsts> RMS grad= 0.2996328 subspace grad= 0.2216228 unscaled EF step length= 0.0277524 BFGSTS> Beginning of optimization cycle 3. --------------------------------------- potential> Energy for last cycle= -173.6662405789 potential> RMS force: 0.2996328271 |gradient|=3.199203142 Smallest eigenvalue= 8.5285004 overlap with previous vector= 0.9929635 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.218953E+01 0.852850E+01 -0.200000E+00 0.108018E+00 0.171845E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -173.0735407 0.1833845175 after 0 steps mylbfgs> Energy and RMS force= -173.0797612 0.8136985248E-01 after 1 steps, step: 0.51568E-02 mylbfgs> Energy and RMS force= -173.0824562 0.5159944342E-01 after 2 steps, step: 0.50524E-02 mylbfgs> Energy and RMS force= -173.0839065 0.4454809333E-01 after 3 steps, step: 0.52772E-02 bfgsts> RMS grad= 0.3439987 subspace grad= 0.0445481 unscaled EF step length= 0.2417294 BFGSTS> Beginning of optimization cycle 4. --------------------------------------- potential> Energy for last cycle= -173.0839065030 potential> RMS force: 0.3439987386 |gradient|=3.672901451 Smallest eigenvalue= 4.7942697 overlap with previous vector= -0.8658065 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.311200E+01 0.479427E+01 0.200000E+00 0.117740E+00 0.171845E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -172.3592984 0.2135419844 after 0 steps mylbfgs> Energy and RMS force= -172.3910687 0.2432340519 after 1 steps, step: 0.23181E-01 mylbfgs> Energy and RMS force= -172.4365997 0.2243796810 after 2 steps, step: 0.38043E-01 mylbfgs> Energy and RMS force= -172.4824903 0.3974729263 after 3 steps, step: 0.76169E-01 bfgsts> RMS grad= 0.5585635 subspace grad= 0.3974729 unscaled EF step length= 0.4919897 BFGSTS> Beginning of optimization cycle 5. --------------------------------------- potential> Energy for last cycle= -172.4824903011 potential> RMS force: 0.5585634763 |gradient|=5.963825946 Smallest eigenvalue= 7.3026325 overlap with previous vector= 0.3835853 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.209747E+01 0.730263E+01 0.200000E+00 0.106072E+00 0.171845E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -171.9586794 0.5529676524 after 0 steps mylbfgs> Energy and RMS force= -172.0781236 0.3883940467 after 1 steps, step: 0.33570E-01 mylbfgs> Energy and RMS force= -172.2090733 0.4787026950 after 2 steps, step: 0.56868E-01 mylbfgs> Energy and RMS force= -172.4175201 0.9651344589 after 3 steps, step: 0.13265 bfgsts> RMS grad= 1.0076710 subspace grad= 0.9651345 unscaled EF step length= 0.2667793 BFGSTS> Beginning of optimization cycle 6. --------------------------------------- potential> Energy for last cycle= -172.4175200960 potential> RMS force: 1.0076710458 |gradient|=10.75898261 Smallest eigenvalue= 2.5416173 overlap with previous vector= -0.7658527 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.351533E+01 0.254162E+01 -0.200000E+00 0.955601E-01 0.171845E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -171.6110079 1.007733206 after 0 steps mylbfgs> Energy and RMS force= -171.7765927 0.5003720522 after 1 steps, step: 0.14924 mylbfgs> Energy and RMS force= -171.8534816 0.3813201041 after 2 steps, step: 0.71023E-01 mylbfgs> Energy and RMS force= -171.8833251 0.2094534903 after 3 steps, step: 0.26764E-01 bfgsts> RMS grad= 0.4333027 subspace grad= 0.2094535 unscaled EF step length= 0.7018323 BFGSTS> Beginning of optimization cycle 7. --------------------------------------- potential> Energy for last cycle= -171.8833250565 potential> RMS force: 0.4333027205 |gradient|=4.626407054 Smallest eigenvalue= 4.2980284 overlap with previous vector= 0.8715394 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.327400E+01 0.429803E+01 -0.200000E+00 0.860902E-01 0.171845E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -171.1058386 0.4866380635 after 0 steps mylbfgs> Energy and RMS force= -171.1431712 0.6277306793 after 1 steps, step: 0.18656 mylbfgs> Energy and RMS force= -171.2453565 0.8906857961 after 2 steps, step: 0.88267E-01 mylbfgs> Energy and RMS force= -171.3322718 0.2742028081 after 3 steps, step: 0.33146E-01 bfgsts> RMS grad= 0.4765575 subspace grad= 0.2742028 unscaled EF step length= 0.5397915 BFGSTS> Beginning of optimization cycle 8. --------------------------------------- potential> Energy for last cycle= -171.3322718457 potential> RMS force: 0.4765575153 |gradient|=5.088241882 Smallest eigenvalue= 0.7627964 overlap with previous vector= -0.9117397 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.334420E+01 0.762796E+00 0.200000E+00 0.775587E-01 0.171845E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.6620560 0.4333570668 after 0 steps mylbfgs> Energy and RMS force= -170.7169336 0.3942539008 after 1 steps, step: 0.47583E-01 mylbfgs> Energy and RMS force= -170.8079045 0.2867480765 after 2 steps, step: 0.41100E-01 mylbfgs> Energy and RMS force= -170.8903875 0.3329760776 after 3 steps, step: 0.10148 bfgsts> RMS grad= 0.4125057 subspace grad= 0.3329761 unscaled EF step length= 0.8924348 BFGSTS> Beginning of optimization cycle 9. --------------------------------------- potential> Energy for last cycle= -170.8903874579 potential> RMS force: 0.4125056739 |gradient|=4.404355360 Smallest eigenvalue= -3.0611066 overlap with previous vector= -0.9566959 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.246149E+01 -0.306111E+01 -0.698727E-01 0.768600E-01 0.587186E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.7256091 0.3413974993 after 0 steps mylbfgs> Energy and RMS force= -170.7351912 0.6384409566 after 1 steps, step: 0.10133 mylbfgs> Energy and RMS force= -170.7938396 0.1793123985 after 2 steps, step: 0.26308E-01 mylbfgs> Energy and RMS force= -170.8050669 0.1391653748 after 3 steps, step: 0.17637E-01 bfgsts> RMS grad= 0.2536609 subspace grad= 0.1391654 unscaled EF step length= 0.5557546 BFGSTS> Beginning of optimization cycle 10. --------------------------------------- potential> Energy for last cycle= -170.8050668817 potential> RMS force: 0.2536609267 |gradient|=2.708357564 Smallest eigenvalue= -2.9674788 overlap with previous vector= -0.9980946 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.224193E+01 -0.296748E+01 0.837774E-01 0.921552E-01 0.160986E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.6266353 0.1457866533 after 0 steps mylbfgs> Energy and RMS force= -170.6483430 0.1699566124 after 1 steps, step: 0.55874E-01 mylbfgs> Energy and RMS force= -170.6510383 0.3473663207 after 2 steps, step: 0.51171E-01 mylbfgs> Energy and RMS force= -170.6648249 0.8505670318E-01 after 3 steps, step: 0.96949E-02 bfgsts> RMS grad= 0.2040174 subspace grad= 0.0850567 unscaled EF step length= 0.5373511 BFGSTS> Beginning of optimization cycle 11. --------------------------------------- potential> Energy for last cycle= -170.6648248653 potential> RMS force: 0.2040174025 |gradient|=2.178309771 Smallest eigenvalue= -2.3482170 overlap with previous vector= 0.9958685 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.195558E+01 -0.234822E+01 0.830227E-01 0.754752E-01 0.368578E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.5087034 0.9119582317E-01 after 0 steps mylbfgs> Energy and RMS force= -170.5123727 0.7274358212E-01 after 1 steps, step: 0.22040E-01 mylbfgs> Energy and RMS force= -170.5168124 0.8347785293E-01 after 2 steps, step: 0.13150E-01 mylbfgs> Energy and RMS force= -170.5180339 0.1102429002 after 3 steps, step: 0.13937E-01 bfgsts> RMS grad= 0.2013451 subspace grad= 0.1102429 unscaled EF step length= 0.5660018 BFGSTS> Beginning of optimization cycle 12. --------------------------------------- potential> Energy for last cycle= -170.5180338872 potential> RMS force: 0.2013451407 |gradient|=2.149777823 Smallest eigenvalue= -0.9319648 overlap with previous vector= 0.9961302 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.179495E+01 -0.931965E+00 0.679956E-01 0.618142E-01 0.105889E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.3966860 0.1130065094 after 0 steps mylbfgs> Energy and RMS force= -170.3988800 0.4365418840E-01 after 1 steps, step: 0.10143E-01 mylbfgs> Energy and RMS force= -170.3994471 0.3080179845E-01 after 2 steps, step: 0.22577E-02 mylbfgs> Energy and RMS force= -170.4002004 0.2819566554E-01 after 3 steps, step: 0.52305E-02 bfgsts> RMS grad= 0.1692031 subspace grad= 0.0281957 unscaled EF step length= 0.7735406 BFGSTS> Beginning of optimization cycle 13. --------------------------------------- potential> Energy for last cycle= -170.4002004021 potential> RMS force: 0.1692030578 |gradient|=1.806594289 Smallest eigenvalue= 0.6874445 overlap with previous vector= -0.9958196 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.177270E+01 0.687445E+00 -0.200000E+00 0.556885E-01 0.105889E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.9817787 0.2102666568 after 0 steps mylbfgs> Energy and RMS force= -169.9844422 0.3262250301 after 1 steps, step: 0.37227E-01 mylbfgs> Energy and RMS force= -169.9994217 0.1000727460 after 2 steps, step: 0.10995E-01 mylbfgs> Energy and RMS force= -170.0009373 0.4922058178E-01 after 3 steps, step: 0.46906E-02 bfgsts> RMS grad= 0.2340983 subspace grad= 0.0492206 unscaled EF step length= 0.8247269 BFGSTS> Beginning of optimization cycle 14. --------------------------------------- potential> Energy for last cycle= -170.0009373418 potential> RMS force: 0.2340982567 |gradient|=2.499485406 Smallest eigenvalue= 4.5391194 overlap with previous vector= 0.8570983 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.190545E+01 0.453912E+01 -0.200000E+00 0.501698E-01 0.105889E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.5088871 0.2446275642 after 0 steps mylbfgs> Energy and RMS force= -169.5271208 0.1601575088 after 1 steps, step: 0.22613E-01 mylbfgs> Energy and RMS force= -169.5425330 0.1697063882 after 2 steps, step: 0.21549E-01 mylbfgs> Energy and RMS force= -169.5574429 0.2200810714 after 3 steps, step: 0.34333E-01 bfgsts> RMS grad= 0.3546455 subspace grad= 0.2200811 unscaled EF step length= 0.3641255 BFGSTS> Beginning of optimization cycle 15. --------------------------------------- potential> Energy for last cycle= -169.5574429304 potential> RMS force: 0.3546455239 |gradient|=3.786578011 Smallest eigenvalue= 4.0062921 overlap with previous vector= 0.0000000 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.168827E-09 0.400629E+01 -0.200000E+00 0.451980E-01 0.105889E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.4414614 0.4244095715 after 0 steps mylbfgs> Energy and RMS force= -169.5079124 0.3531442934 after 1 steps, step: 0.36136E-01 mylbfgs> Energy and RMS force= -169.5875907 0.3576267115 after 2 steps, step: 0.50954E-01 mylbfgs> Energy and RMS force= -169.7250765 0.5451187307 after 3 steps, step: 0.11712 bfgsts> RMS grad= 0.5513740 subspace grad= 0.5451187 unscaled EF step length= 0.0000000 BFGSTS> Beginning of optimization cycle 16. --------------------------------------- potential> Energy for last cycle= -169.7250764612 potential> RMS force: 0.5513739567 |gradient|=5.887062882 Smallest eigenvalue= -1.9798034 overlap with previous vector= 0.6720139 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.154901E+01 -0.197980E+01 -0.407189E-01 0.370172E-01 0.215911E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.6638980 0.5299651660 after 0 steps mylbfgs> Energy and RMS force= -169.7595819 0.6635879686 after 1 steps, step: 0.87015E-01 mylbfgs> Energy and RMS force= -169.8577892 0.4074390904 after 2 steps, step: 0.53018E-01 mylbfgs> Energy and RMS force= -169.9527888 0.3298316220 after 3 steps, step: 0.96396E-01 bfgsts> RMS grad= 0.3609889 subspace grad= 0.3298316 unscaled EF step length= 0.5477018 BFGSTS> Beginning of optimization cycle 17. --------------------------------------- potential> Energy for last cycle= -169.9527888225 potential> RMS force: 0.3609888769 |gradient|=3.854306486 Smallest eigenvalue= -4.1931329 overlap with previous vector= 0.9741395 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.130639E+01 -0.419313E+01 -0.333488E-01 0.366837E-01 0.749661E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -169.9115482 0.3398884004 after 0 steps mylbfgs> Energy and RMS force= -169.9791943 0.4975914360 after 1 steps, step: 0.10997 mylbfgs> Energy and RMS force= -170.0470941 0.3489911842 after 2 steps, step: 0.81522E-01 mylbfgs> Energy and RMS force= -170.1151178 0.3108350534 after 3 steps, step: 0.76734E-01 bfgsts> RMS grad= 0.3292791 subspace grad= 0.3108351 unscaled EF step length= 0.2860591 BFGSTS> Beginning of optimization cycle 18. --------------------------------------- potential> Energy for last cycle= -170.1151177968 potential> RMS force: 0.3292790995 |gradient|=3.515738712 Smallest eigenvalue= -6.6023594 overlap with previous vector= 0.9845872 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.100656E+01 -0.660236E+01 -0.330484E-01 0.363532E-01 0.554478E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.0853302 0.3154406032 after 0 steps mylbfgs> Energy and RMS force= -170.1556593 0.4814007511 after 1 steps, step: 0.11217 mylbfgs> Energy and RMS force= -170.2297757 0.5351160593 after 2 steps, step: 0.10231 mylbfgs> Energy and RMS force= -170.2697444 0.6151828140 after 3 steps, step: 0.81068E-01 bfgsts> RMS grad= 0.6262494 subspace grad= 0.6151828 unscaled EF step length= 0.1490664 BFGSTS> Beginning of optimization cycle 19. --------------------------------------- potential> Energy for last cycle= -170.2697444307 potential> RMS force: 0.6262494137 |gradient|=6.686513996 Smallest eigenvalue= -7.7796427 overlap with previous vector= -0.9665384 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.864050E+00 -0.777964E+01 0.327507E-01 0.360257E-01 0.593227E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2454585 0.6212891841 after 0 steps energy increase: -170.245458532231 to -170.115244941560 decreasing step to 0.17684232E-01 mylbfgs> Energy and RMS force= -170.2703100 0.5726418096 after 1 steps, step: 0.17684E-01 mylbfgs> Energy and RMS force= -170.3035793 0.7579647440 after 2 steps, step: 0.50359E-01 mylbfgs> Energy and RMS force= -170.3683364 0.1884081355 after 3 steps, step: 0.18839E-01 bfgsts> RMS grad= 0.1978966 subspace grad= 0.1884081 unscaled EF step length= 0.1097283 BFGSTS> Beginning of optimization cycle 20. --------------------------------------- potential> Energy for last cycle= -170.3683364364 potential> RMS force: 0.1978966421 |gradient|=2.112957934 Smallest eigenvalue= -6.8941519 overlap with previous vector= 0.9962361 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.601679E+00 -0.689415E+01 0.392681E-01 0.431949E-01 0.876042E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.3497253 0.1891021511 after 0 steps mylbfgs> Energy and RMS force= -170.3607225 0.1505654628 after 1 steps, step: 0.90810E-02 mylbfgs> Energy and RMS force= -170.3880902 0.2052996298 after 2 steps, step: 0.47988E-01 mylbfgs> Energy and RMS force= -170.4088892 0.3034820570 after 3 steps, step: 0.38890E-01 bfgsts> RMS grad= 0.3061959 subspace grad= 0.3034821 unscaled EF step length= 0.0866191 BFGSTS> Beginning of optimization cycle 21. --------------------------------------- potential> Energy for last cycle= -170.4088892284 potential> RMS force: 0.3061959238 |gradient|=3.269277839 Smallest eigenvalue= -5.9541018 overlap with previous vector= 0.9816756 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.528329E+00 -0.595410E+01 0.389143E-01 0.428057E-01 0.126743E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.3924667 0.3033884316 after 0 steps mylbfgs> Energy and RMS force= -170.4151324 0.2177904896 after 1 steps, step: 0.40871E-01 mylbfgs> Energy and RMS force= -170.4390301 0.2069635782 after 2 steps, step: 0.29881E-01 mylbfgs> Energy and RMS force= -170.4559149 0.2066750977 after 3 steps, step: 0.24862E-01 bfgsts> RMS grad= 0.2096387 subspace grad= 0.2066751 unscaled EF step length= 0.0880458 BFGSTS> Beginning of optimization cycle 22. --------------------------------------- potential> Energy for last cycle= -170.4559149415 potential> RMS force: 0.2096386834 |gradient|=2.238328627 Smallest eigenvalue= -5.2428779 overlap with previous vector= 0.9916730 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.400061E+00 -0.524288E+01 0.385637E-01 0.424201E-01 0.163281E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4439709 0.2053661857 after 0 steps mylbfgs> Energy and RMS force= -170.4598920 0.1536843963 after 1 steps, step: 0.32438E-01 mylbfgs> Energy and RMS force= -170.4655790 0.1393189843 after 2 steps, step: 0.17971E-01 mylbfgs> Energy and RMS force= -170.4688215 0.5462254370E-01 after 3 steps, step: 0.47501E-02 bfgsts> RMS grad= 0.0589288 subspace grad= 0.0546225 unscaled EF step length= 0.0758665 BFGSTS> Beginning of optimization cycle 23. --------------------------------------- potential> Energy for last cycle= -170.4688215026 potential> RMS force: 0.0589288279 |gradient|=.6291877063 Smallest eigenvalue= -3.6499571 overlap with previous vector= 0.9975184 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.237583E+00 -0.364996E+01 0.462379E-01 0.420344E-01 0.315014E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4609385 0.5741674536E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4620764 0.4168910126E-01 after 1 steps, step: 0.32531E-02 mylbfgs> Energy and RMS force= -170.4629944 0.4010668379E-01 after 2 steps, step: 0.60639E-02 mylbfgs> Energy and RMS force= -170.4632521 0.5510131979E-01 after 3 steps, step: 0.48898E-02 bfgsts> RMS grad= 0.0560030 subspace grad= 0.0551013 unscaled EF step length= 0.0648186 BFGSTS> Beginning of optimization cycle 24. --------------------------------------- potential> Energy for last cycle= -170.4632520859 potential> RMS force: 0.0560029553 |gradient|=.5979479357 Smallest eigenvalue= -1.8081900 overlap with previous vector= 0.9986531 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.108161E+00 -0.180819E+01 0.378689E-01 0.344262E-01 0.516260E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4600147 0.5518929855E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4603823 0.1900933219E-01 after 1 steps, step: 0.13748E-02 mylbfgs> Energy and RMS force= -170.4605014 0.1445433626E-01 after 2 steps, step: 0.10967E-02 mylbfgs> Energy and RMS force= -170.4606246 0.1367276983E-01 after 3 steps, step: 0.17242E-02 bfgsts> RMS grad= 0.0152882 subspace grad= 0.0136728 unscaled EF step length= 0.0596050 BFGSTS> Beginning of optimization cycle 25. --------------------------------------- potential> Energy for last cycle= -170.4606246429 potential> RMS force: 0.0152882345 |gradient|=.1632336763 Smallest eigenvalue= -0.0881601 overlap with previous vector= 0.9986802 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.729122E-01 -0.881601E-01 0.310146E-01 0.281951E-01 0.811774E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.4581795 0.1461766061E-01 after 0 steps mylbfgs> Energy and RMS force= -170.4582155 0.2778312859E-01 after 1 steps, step: 0.26448E-02 mylbfgs> Energy and RMS force= -170.4583055 0.6861582485E-02 after 2 steps, step: 0.73223E-03 mylbfgs> Energy and RMS force= -170.4583158 0.4490692810E-02 after 3 steps, step: 0.30117E-03 bfgsts> RMS grad= 0.0095568 subspace grad= 0.0044907 unscaled EF step length= 0.5639815 BFGSTS> Beginning of optimization cycle 26. --------------------------------------- potential> Energy for last cycle= -170.4583157941 potential> RMS force: 0.0095568099 |gradient|=.1020388068 Smallest eigenvalue= 1.1955237 overlap with previous vector= 0.9988531 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.900943E-01 0.119552E+01 0.200000E+00 0.254010E-01 0.811774E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.3464829 0.2885639607 after 0 steps mylbfgs> Energy and RMS force= -170.3614839 0.1694321994 after 1 steps, step: 0.31897E-01 mylbfgs> Energy and RMS force= -170.3681492 0.1007599953 after 2 steps, step: 0.14152E-01 mylbfgs> Energy and RMS force= -170.3696038 0.3697198652E-01 after 3 steps, step: 0.36170E-02 bfgsts> RMS grad= 0.1026887 subspace grad= 0.0369720 unscaled EF step length= 0.0749365 BFGSTS> Beginning of optimization cycle 27. --------------------------------------- potential> Energy for last cycle= -170.3696037583 potential> RMS force: 0.1026887081 |gradient|=1.096415372 Smallest eigenvalue= 5.2998172 overlap with previous vector= -0.4847555 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.379898E+00 0.529982E+01 -0.200000E+00 0.228838E-01 0.811774E+01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2100997 0.2470435167 after 0 steps mylbfgs> Energy and RMS force= -170.2250564 0.1662544960 after 1 steps, step: 0.90205E-02 mylbfgs> Energy and RMS force= -170.2443681 0.1358806664 after 2 steps, step: 0.17867E-01 mylbfgs> Energy and RMS force= -170.2572848 0.1989484842 after 3 steps, step: 0.21209E-01 bfgsts> RMS grad= 0.2056123 subspace grad= 0.1989485 unscaled EF step length= 0.0713168 BFGSTS> Beginning of optimization cycle 28. --------------------------------------- potential> Energy for last cycle= -170.2572848351 potential> RMS force: 0.2056122976 |gradient|=2.195338592 Smallest eigenvalue= -3.3459401 overlap with previous vector= 0.9532867 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.501828E+00 -0.334594E+01 -0.206160E-01 0.226776E-01 0.104093E+00 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2477006 0.1997325662 after 0 steps mylbfgs> Energy and RMS force= -170.2632197 0.1347991166 after 1 steps, step: 0.26576E-01 mylbfgs> Energy and RMS force= -170.2727797 0.1243677857 after 2 steps, step: 0.18048E-01 mylbfgs> Energy and RMS force= -170.2817564 0.1104728246 after 3 steps, step: 0.20440E-01 bfgsts> RMS grad= 0.1173631 subspace grad= 0.1104728 unscaled EF step length= 0.1467511 BFGSTS> Beginning of optimization cycle 29. --------------------------------------- potential> Energy for last cycle= -170.2817563862 potential> RMS force: 0.1173631008 |gradient|=1.253095011 Smallest eigenvalue= -4.7731899 overlap with previous vector= 0.9969737 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.449314E+00 -0.477319E+01 -0.204303E-01 0.224733E-01 0.650151E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2736172 0.1095887801 after 0 steps mylbfgs> Energy and RMS force= -170.2789282 0.1172769370 after 1 steps, step: 0.17656E-01 mylbfgs> Energy and RMS force= -170.2827403 0.7187372716E-01 after 2 steps, step: 0.12177E-01 mylbfgs> Energy and RMS force= -170.2843467 0.4445276938E-01 after 3 steps, step: 0.48260E-02 bfgsts> RMS grad= 0.0552394 subspace grad= 0.0444528 unscaled EF step length= 0.0933132 BFGSTS> Beginning of optimization cycle 30. --------------------------------------- potential> Energy for last cycle= -170.2843467143 potential> RMS force: 0.0552394130 |gradient|=.5897955353 Smallest eigenvalue= -5.2348015 overlap with previous vector= 0.9998340 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.352657E+00 -0.523480E+01 -0.244959E-01 0.269455E-01 0.597112E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2773433 0.4412696240E-01 after 0 steps mylbfgs> Energy and RMS force= -170.2782729 0.3784705366E-01 after 1 steps, step: 0.48768E-02 mylbfgs> Energy and RMS force= -170.2790653 0.4021714878E-01 after 2 steps, step: 0.66122E-02 mylbfgs> Energy and RMS force= -170.2795765 0.2684437936E-01 after 3 steps, step: 0.47115E-02 bfgsts> RMS grad= 0.0337136 subspace grad= 0.0268444 unscaled EF step length= 0.0670647 BFGSTS> Beginning of optimization cycle 31. --------------------------------------- potential> Energy for last cycle= -170.2795764580 potential> RMS force: 0.0337136223 |gradient|=.3599629834 Smallest eigenvalue= -5.8105506 overlap with previous vector= 0.9998413 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.218064E+00 -0.581055E+01 -0.293706E-01 0.323077E-01 0.480739E-01 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2757628 0.2766652371E-01 after 0 steps mylbfgs> Energy and RMS force= -170.2759527 0.1615906430E-01 after 1 steps, step: 0.14582E-02 mylbfgs> Energy and RMS force= -170.2760299 0.9795340242E-02 after 2 steps, step: 0.99340E-03 mylbfgs> Energy and RMS force= -170.2760686 0.6996454005E-02 after 3 steps, step: 0.89268E-03 bfgsts> RMS grad= 0.0078951 subspace grad= 0.0069965 unscaled EF step length= 0.0374762 BFGSTS> Beginning of optimization cycle 32. --------------------------------------- potential> Energy for last cycle= -170.2760685567 potential> RMS force: 0.0078951419 |gradient|=.8429704803E-01 Smallest eigenvalue= -6.3662193 overlap with previous vector= 0.9994706 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.389982E-01 -0.636622E+01 -0.612557E-02 0.387369E-01 0.722363E-02 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2759497 0.6986623541E-02 after 0 steps mylbfgs> Energy and RMS force= -170.2759684 0.7055394575E-02 after 1 steps, step: 0.78394E-03 mylbfgs> Energy and RMS force= -170.2759806 0.4207881294E-02 after 2 steps, step: 0.39049E-03 mylbfgs> Energy and RMS force= -170.2759901 0.3269365561E-02 after 3 steps, step: 0.43670E-03 bfgsts> RMS grad= 0.0032695 subspace grad= 0.0032694 unscaled EF step length= 0.0061256 BFGSTS> Beginning of optimization cycle 33. --------------------------------------- potential> Energy for last cycle= -170.2759901483 potential> RMS force: 0.0032694748 |gradient|=.3490843829E-01 Smallest eigenvalue= -6.4604522 overlap with previous vector= 0.9999796 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.286467E-03 -0.646045E+01 0.443416E-04 0.464456E-01 0.495899E-04 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2759901 0.3269364672E-02 after 0 steps mylbfgs> Energy and RMS force= -170.2759959 0.3997836019E-02 after 1 steps, step: 0.53612E-03 mylbfgs> Energy and RMS force= -170.2759987 0.2311674216E-02 after 2 steps, step: 0.31274E-03 mylbfgs> Energy and RMS force= -170.2759998 0.1190567517E-02 after 3 steps, step: 0.83474E-04 mylbfgs> Energy and RMS force= -170.2760005 0.9411879306E-03 after 4 steps, step: 0.10088E-03 mylbfgs> Energy and RMS force= -170.2760011 0.1221602556E-02 after 5 steps, step: 0.14397E-03 mylbfgs> Energy and RMS force= -170.2760015 0.1151932912E-02 after 6 steps, step: 0.16255E-03 mylbfgs> Energy and RMS force= -170.2760017 0.5207756534E-03 after 7 steps, step: 0.36012E-04 mylbfgs> Energy and RMS force= -170.2760018 0.4399932640E-03 after 8 steps, step: 0.39683E-04 mylbfgs> Energy and RMS force= -170.2760019 0.4307482232E-03 after 9 steps, step: 0.54355E-04 energy increase: -170.276001936335 to -170.276001921813 decreasing step to 0.98629653E-05 mylbfgs> Energy and RMS force= -170.2760020 0.3769581852E-03 after 10 steps, step: 0.98630E-05 mylbfgs> Energy and RMS force= -170.2760021 0.2307432866E-03 after 11 steps, step: 0.76534E-04 mylbfgs> Energy and RMS force= -170.2760021 0.2583343048E-03 after 12 steps, step: 0.32063E-04 mylbfgs> Energy and RMS force= -170.2760021 0.2286189137E-03 after 13 steps, step: 0.50019E-04 mylbfgs> Energy and RMS force= -170.2760021 0.1694399097E-03 after 14 steps, step: 0.14861E-04 mylbfgs> Energy and RMS force= -170.2760021 0.1539221197E-03 after 15 steps, step: 0.21892E-04 mylbfgs> Energy and RMS force= -170.2760022 0.2053216266E-03 after 16 steps, step: 0.35321E-04 mylbfgs> Energy and RMS force= -170.2760022 0.1802588580E-03 after 17 steps, step: 0.34752E-04 mylbfgs> Energy and RMS force= -170.2760022 0.9330227158E-04 after 18 steps, step: 0.60034E-05 mylbfgs> Energy and RMS force= -170.2760022 0.9077946656E-04 after 19 steps, step: 0.98207E-05 mylbfgs> Energy and RMS force= -170.2760022 0.1063208481E-03 after 20 steps, step: 0.18737E-04 mylbfgs> Energy and RMS force= -170.2760022 0.1568457952E-03 after 21 steps, step: 0.34378E-04 mylbfgs> Energy and RMS force= -170.2760022 0.1136469300E-03 after 22 steps, step: 0.27633E-04 mylbfgs> Energy and RMS force= -170.2760022 0.2802833756E-04 after 23 steps, step: 0.11412E-04 mylbfgs> Energy and RMS force= -170.2760022 0.2141430780E-04 after 24 steps, step: 0.18174E-05 mylbfgs> Energy and RMS force= -170.2760022 0.2757552588E-04 after 25 steps, step: 0.33194E-05 bfgsts> RMS grad= 0.0000276 subspace grad= 0.0000276 unscaled EF step length= 0.0000443 BFGSTS> Beginning of optimization cycle 34. --------------------------------------- potential> Energy for last cycle= -170.2760022015 potential> RMS force: 0.0000275767 |gradient|=.2944381874E-03 Smallest eigenvalue= -6.4615139 overlap with previous vector= 0.9999999 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.268192E-05 -0.646151E+01 0.415060E-06 0.556882E-01 0.465095E-06 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2760022 0.2757551881E-04 after 0 steps mylbfgs> Energy and RMS force= -170.2760022 0.2549223712E-04 after 1 steps, step: 0.30622E-05 mylbfgs> Energy and RMS force= -170.2760022 0.9317926665E-05 after 2 steps, step: 0.74862E-06 mylbfgs> Energy and RMS force= -170.2760022 0.6680328864E-05 after 3 steps, step: 0.68467E-06 mylbfgs> Energy and RMS force= -170.2760022 0.5359969120E-05 after 4 steps, step: 0.52512E-06 mylbfgs> Energy and RMS force= -170.2760022 0.1412617200E-04 after 5 steps, step: 0.12014E-05 mylbfgs> Energy and RMS force= -170.2760022 0.3069079404E-05 after 6 steps, step: 0.34858E-06 mylbfgs> Energy and RMS force= -170.2760022 0.2358521305E-05 after 7 steps, step: 0.11102E-06 mylbfgs> Energy and RMS force= -170.2760022 0.2193560118E-05 after 8 steps, step: 0.37422E-06 mylbfgs> Energy and RMS force= -170.2760022 0.5732887343E-05 after 9 steps, step: 0.70221E-06 mylbfgs> Energy and RMS force= -170.2760022 0.2068399367E-05 after 10 steps, step: 0.25911E-06 mylbfgs> Energy and RMS force= -170.2760022 0.1220963030E-05 after 11 steps, step: 0.10054E-06 mylbfgs> Energy and RMS force= -170.2760022 0.1097719652E-05 after 12 steps, step: 0.15029E-06 mylbfgs> Energy and RMS force= -170.2760022 0.1083821937E-05 after 13 steps, step: 0.17413E-06 mylbfgs> Energy and RMS force= -170.2760022 0.2409097244E-05 after 14 steps, step: 0.24890E-06 mylbfgs> Energy and RMS force= -170.2760022 0.5065957307E-06 after 15 steps, step: 0.70974E-07 mylbfgs> Energy and RMS force= -170.2760022 0.4271618389E-06 after 16 steps, step: 0.22778E-07 mylbfgs> Energy and RMS force= -170.2760022 0.5466276500E-06 after 17 steps, step: 0.75218E-07 mylbfgs> Energy and RMS force= -170.2760022 0.9416984126E-06 after 18 steps, step: 0.10094E-06 mylbfgs> Energy and RMS force= -170.2760022 0.3375550901E-06 after 19 steps, step: 0.25409E-07 mylbfgs> Energy and RMS force= -170.2760022 0.2345491575E-06 after 20 steps, step: 0.28195E-07 mylbfgs> Energy and RMS force= -170.2760022 0.2421896785E-06 after 21 steps, step: 0.34810E-07 mylbfgs> Energy and RMS force= -170.2760022 0.4191856597E-06 after 22 steps, step: 0.59962E-07 mylbfgs> Energy and RMS force= -170.2760022 0.2073722723E-06 after 23 steps, step: 0.53598E-07 mylbfgs> Energy and RMS force= -170.2760022 0.1209233227E-06 after 24 steps, step: 0.12746E-07 mylbfgs> Energy and RMS force= -170.2760022 0.1113702114E-06 after 25 steps, step: 0.19532E-07 bfgsts> RMS grad= 0.0000001 subspace grad= 0.0000001 unscaled EF step length= 0.0000004 BFGSTS> Beginning of optimization cycle 35. --------------------------------------- potential> Energy for last cycle= -170.2760022019 potential> RMS force: 0.0000001114 |gradient|=.1189108463E-05 Smallest eigenvalue= -6.4615686 overlap with previous vector= 1.0000000 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.565079E-10 -0.646157E+01 -0.874523E-11 0.667702E-01 0.247211E-05 ------------------------------------------------------------------------------- mylbfgs> Not resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2760022 0.1113702118E-06 after 0 steps mylbfgs> Energy and RMS force= -170.2760022 0.2078970776E-06 after 1 steps, step: 0.21344E-07 mylbfgs> Energy and RMS force= -170.2760022 0.9096548145E-07 after 2 steps, step: 0.58184E-08 mylbfgs> Final energy is -170.27600220187139 bfgsts> RMS grad= 0.0000001 subspace grad= 0.0000001 unscaled EF step length= 0.0000000 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.85618 0.95093 1.09294 55.08059 63.30620 70.31180 symmetry> The full molecular point group is C2 . symmetry> The largest Abelian subgroup of the full molecular point group is C2 . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 2 geopt> **** CONVERGED **** bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.646157E+01 0.200000E-01 0.909091E-01 0.100000E+01 ------------------------------------------------------------------------------- mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2772722 0.1187499141E-01 after 0 steps mylbfgs> Energy and RMS force= -170.2774785 0.1376128142E-01 after 1 steps, step: 0.16076E-02 Search direction has positive projection onto gradient 0.8732888827 reversing step mylbfgs> Energy and RMS force= -170.2903835 0.6499003214 after 2 steps, step: 0.13441 Search direction has positive projection onto gradient 0.1726572044E-01 reversing step mylbfgs> Energy and RMS force= -170.2919471 0.8575451761 after 3 steps, step: 0.55887E-01 mylbfgs> Energy and RMS force= -170.3139440 0.7224737520 after 4 steps, step: 0.32068E-02 mylbfgs> Energy and RMS force= -170.3503559 0.4393562993 after 5 steps, step: 0.15046 mylbfgs> Energy and RMS force= -170.3798116 0.3784468662 after 6 steps, step: 0.11415 mylbfgs> Energy and RMS force= -170.3973251 0.4280093102 after 7 steps, step: 0.34901E-01 mylbfgs> Energy and RMS force= -170.4224234 0.1201914692 after 8 steps, step: 0.25068E-01 mylbfgs> Energy and RMS force= -170.4292571 0.1073303258 after 9 steps, step: 0.25936E-01 mylbfgs> Energy and RMS force= -170.4390565 0.9486427558E-01 after 10 steps, step: 0.27631E-01 energy increase: -170.439056452399 to -170.423453263625 decreasing step to 0.40814674E-02 mylbfgs> Energy and RMS force= -170.4413607 0.8684993594E-01 after 11 steps, step: 0.40815E-02 mylbfgs> Energy and RMS force= -170.4488770 0.4938262211E-01 after 12 steps, step: 0.33735E-01 energy increase: -170.448877033194 to -170.448095156162 decreasing step to 0.84249196E-03 mylbfgs> Energy and RMS force= -170.4491173 0.3970580650E-01 after 13 steps, step: 0.84249E-03 mylbfgs> Energy and RMS force= -170.4499469 0.4023507384E-01 after 14 steps, step: 0.33441E-02 mylbfgs> Energy and RMS force= -170.4506557 0.5361919819E-01 after 15 steps, step: 0.41682E-02 mylbfgs> Energy and RMS force= -170.4523651 0.6290608113E-01 after 16 steps, step: 0.12119E-01 mylbfgs> Energy and RMS force= -170.4542537 0.1116600653 after 17 steps, step: 0.22503E-01 mylbfgs> Energy and RMS force= -170.4568989 0.5343864965E-01 after 18 steps, step: 0.22113E-01 mylbfgs> Energy and RMS force= -170.4585642 0.3338396948E-01 after 19 steps, step: 0.18655E-01 mylbfgs> Energy and RMS force= -170.4598844 0.4744134815E-01 after 20 steps, step: 0.22672E-01 mylbfgs> Energy and RMS force= -170.4635495 0.1178470202 after 21 steps, step: 0.60013E-01 mylbfgs> Energy and RMS force= -170.4858139 0.8229632310 after 22 steps, step: 0.20000 Search direction has positive projection onto gradient 0.2043531767E-01 reversing step mylbfgs> Energy and RMS force= -170.5280304 1.633439714 after 23 steps, step: 0.20000 Search direction has positive projection onto gradient 0.1602233308E-01 reversing step energy increase: -170.528030359113 to -170.472954569843 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -170.5331256 1.706496961 after 24 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -170.6206409 1.951595861 after 25 steps, step: 0.14000 mylbfgs> Energy and RMS force= -170.7449261 1.570370951 after 26 steps, step: 0.34422E-01 mylbfgs> Energy and RMS force= -171.0977216 1.857777121 after 27 steps, step: 0.20000 mylbfgs> Energy and RMS force= -171.4362179 1.875120655 after 28 steps, step: 0.20000 mylbfgs> Energy and RMS force= -172.1751823 1.674252732 after 29 steps, step: 0.17665 mylbfgs> Energy and RMS force= -172.8143601 1.183833089 after 30 steps, step: 0.13658 energy increase: -172.814360131608 to -172.512335785104 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -172.9349661 1.043283552 after 31 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -173.3739814 0.7689857693 after 32 steps, step: 0.10072 mylbfgs> Energy and RMS force= -173.5482726 0.5565535726 after 33 steps, step: 0.48060E-01 mylbfgs> Energy and RMS force= -173.7149985 0.4408440537 after 34 steps, step: 0.64512E-01 mylbfgs> Energy and RMS force= -173.8313835 0.4692597154 after 35 steps, step: 0.80266E-01 mylbfgs> Energy and RMS force= -173.8827743 0.4804417869 after 36 steps, step: 0.56970E-01 mylbfgs> Energy and RMS force= -173.9161702 0.1659651105 after 37 steps, step: 0.15740E-01 mylbfgs> Energy and RMS force= -173.9224015 0.9180053767E-01 after 38 steps, step: 0.63031E-02 mylbfgs> Energy and RMS force= -173.9263031 0.4896492817E-01 after 39 steps, step: 0.86156E-02 mylbfgs> Energy and RMS force= -173.9275485 0.5273772374E-01 after 40 steps, step: 0.71675E-02 mylbfgs> Energy and RMS force= -173.9280593 0.2998003897E-01 after 41 steps, step: 0.37058E-02 mylbfgs> Energy and RMS force= -173.9282293 0.1439919466E-01 after 42 steps, step: 0.11120E-02 mylbfgs> Energy and RMS force= -173.9283253 0.8013233445E-02 after 43 steps, step: 0.11404E-02 mylbfgs> Energy and RMS force= -173.9283691 0.9375366992E-02 after 44 steps, step: 0.12988E-02 mylbfgs> Energy and RMS force= -173.9283914 0.7903701666E-02 after 45 steps, step: 0.10539E-02 mylbfgs> Energy and RMS force= -173.9284049 0.4288348861E-02 after 46 steps, step: 0.27221E-03 mylbfgs> Energy and RMS force= -173.9284173 0.3149625147E-02 after 47 steps, step: 0.55086E-03 mylbfgs> Energy and RMS force= -173.9284234 0.2498042245E-02 after 48 steps, step: 0.46215E-03 energy increase: -173.928423448285 to -173.928418580363 decreasing step to 0.59362809E-04 mylbfgs> Energy and RMS force= -173.9284242 0.2033786727E-02 after 49 steps, step: 0.59363E-04 mylbfgs> Energy and RMS force= -173.9284261 0.6161116234E-03 after 50 steps, step: 0.29741E-03 mylbfgs> Energy and RMS force= -173.9284263 0.4443739241E-03 after 51 steps, step: 0.55585E-04 mylbfgs> Energy and RMS force= -173.9284264 0.5571699506E-03 after 52 steps, step: 0.67279E-04 mylbfgs> Energy and RMS force= -173.9284264 0.2344296623E-03 after 53 steps, step: 0.16287E-04 mylbfgs> Energy and RMS force= -173.9284265 0.2203616622E-03 after 54 steps, step: 0.15635E-04 mylbfgs> Energy and RMS force= -173.9284265 0.2874925992E-03 after 55 steps, step: 0.43715E-04 mylbfgs> Energy and RMS force= -173.9284265 0.5389484099E-03 after 56 steps, step: 0.67681E-04 mylbfgs> Energy and RMS force= -173.9284266 0.1479235416E-03 after 57 steps, step: 0.17084E-04 mylbfgs> Energy and RMS force= -173.9284266 0.6948262297E-04 after 58 steps, step: 0.67751E-05 mylbfgs> Energy and RMS force= -173.9284266 0.5769384836E-04 after 59 steps, step: 0.71970E-05 mylbfgs> Energy and RMS force= -173.9284266 0.5730771476E-04 after 60 steps, step: 0.78934E-05 mylbfgs> Energy and RMS force= -173.9284266 0.8552658233E-04 after 61 steps, step: 0.91743E-05 mylbfgs> Energy and RMS force= -173.9284266 0.2430804941E-04 after 62 steps, step: 0.28497E-05 mylbfgs> Energy and RMS force= -173.9284266 0.2130212080E-04 after 63 steps, step: 0.12215E-05 mylbfgs> Energy and RMS force= -173.9284266 0.2495676136E-04 after 64 steps, step: 0.38773E-05 mylbfgs> Energy and RMS force= -173.9284266 0.3658061109E-04 after 65 steps, step: 0.56728E-05 mylbfgs> Energy and RMS force= -173.9284266 0.2636166403E-04 after 66 steps, step: 0.63471E-05 mylbfgs> Energy and RMS force= -173.9284266 0.7684165371E-05 after 67 steps, step: 0.15986E-05 mylbfgs> Energy and RMS force= -173.9284266 0.5227045548E-05 after 68 steps, step: 0.61177E-06 mylbfgs> Energy and RMS force= -173.9284266 0.5088373062E-05 after 69 steps, step: 0.71554E-06 mylbfgs> Energy and RMS force= -173.9284266 0.7327708846E-05 after 70 steps, step: 0.67372E-06 mylbfgs> Energy and RMS force= -173.9284266 0.1825054487E-05 after 71 steps, step: 0.23509E-06 mylbfgs> Energy and RMS force= -173.9284266 0.1563231266E-05 after 72 steps, step: 0.79651E-07 mylbfgs> Energy and RMS force= -173.9284266 0.1565705977E-05 after 73 steps, step: 0.34161E-06 mylbfgs> Energy and RMS force= -173.9284266 0.2481761913E-05 after 74 steps, step: 0.31212E-06 mylbfgs> Energy and RMS force= -173.9284266 0.7300850822E-06 after 75 steps, step: 0.15287E-06 mylbfgs> Energy and RMS force= -173.9284266 0.4404109036E-06 after 76 steps, step: 0.47614E-07 mylbfgs> Energy and RMS force= -173.9284266 0.4183533271E-06 after 77 steps, step: 0.49115E-07 mylbfgs> Energy and RMS force= -173.9284266 0.6315978358E-06 after 78 steps, step: 0.83706E-07 mylbfgs> Energy and RMS force= -173.9284266 0.3054241452E-06 after 79 steps, step: 0.46279E-07 mylbfgs> Energy and RMS force= -173.9284266 0.2057898957E-06 after 80 steps, step: 0.19656E-07 mylbfgs> Energy and RMS force= -173.9284266 0.1807025743E-06 after 81 steps, step: 0.32060E-07 mylbfgs> Energy and RMS force= -173.9284266 0.3436473151E-06 after 82 steps, step: 0.33629E-07 mylbfgs> Energy and RMS force= -173.9284266 0.1151935168E-06 after 83 steps, step: 0.69243E-08 mylbfgs> Energy and RMS force= -173.9284266 0.7583246475E-07 after 84 steps, step: 0.64292E-08 mylbfgs> Final energy is -173.92842659062873 Plus side of path: 85 steps. Energy= -173.9284266 time= 0.02 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.2773108 0.1241079463E-01 after 0 steps mylbfgs> Energy and RMS force= -170.2775479 0.1454095614E-01 after 1 steps, step: 0.17559E-02 Search direction has positive projection onto gradient 0.8695877951 reversing step mylbfgs> Energy and RMS force= -170.2914632 0.5004480089 after 2 steps, step: 0.93813E-01 Search direction has positive projection onto gradient 0.2789241074E-01 reversing step energy increase: -170.291463227171 to -170.261469401852 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -170.2944380 0.6078804613 after 3 steps, step: 0.20000E-01 Search direction has positive projection onto gradient 0.2462085879E-01 reversing step energy increase: -170.294437972573 to -170.243303690125 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -170.2975880 0.7125091994 after 4 steps, step: 0.20000E-01 energy increase: -170.297587990449 to -170.216732285567 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -170.3007746 0.8146046695 after 5 steps, step: 0.20000E-01 energy increase: -170.300774646328 to -170.182707275349 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -170.3038855 0.9137699615 after 6 steps, step: 0.20000E-01 energy increase: -170.303885484870 to -170.298922020051 decreasing step to 0.96341423E-02 mylbfgs> Energy and RMS force= -170.3054749 0.9596288471 after 7 steps, step: 0.96341E-02 mylbfgs> Energy and RMS force= -170.3075376 1.322509401 after 8 steps, step: 0.79468E-01 mylbfgs> Energy and RMS force= -170.3160761 1.106556205 after 9 steps, step: 0.42776E-01 mylbfgs> Energy and RMS force= -170.3237863 1.077699715 after 10 steps, step: 0.14968E-02 mylbfgs> Energy and RMS force= -170.4916396 0.5413921008 after 11 steps, step: 0.14477 mylbfgs> Energy and RMS force= -170.5347218 0.2702685865 after 12 steps, step: 0.34824E-01 mylbfgs> Energy and RMS force= -170.5780092 0.2303101790 after 13 steps, step: 0.39731E-01 mylbfgs> Energy and RMS force= -170.6246533 0.3919641338 after 14 steps, step: 0.10626 mylbfgs> Energy and RMS force= -170.6704985 0.3865811425 after 15 steps, step: 0.36544E-01 mylbfgs> Energy and RMS force= -170.7060261 0.2517697150 after 16 steps, step: 0.18517E-01 mylbfgs> Energy and RMS force= -170.7489469 0.1994026674 after 17 steps, step: 0.54891E-01 mylbfgs> Energy and RMS force= -170.7625935 0.2080146829 after 18 steps, step: 0.38643E-01 mylbfgs> Energy and RMS force= -170.7696296 0.1288629974 after 19 steps, step: 0.16043E-01 mylbfgs> Energy and RMS force= -170.7728171 0.5665256499E-01 after 20 steps, step: 0.61864E-02 mylbfgs> Energy and RMS force= -170.7742983 0.4446157584E-01 after 21 steps, step: 0.37925E-02 mylbfgs> Energy and RMS force= -170.7764843 0.5611658773E-01 after 22 steps, step: 0.98092E-02 mylbfgs> Energy and RMS force= -170.7769204 0.8899140911E-01 after 23 steps, step: 0.95818E-02 mylbfgs> Energy and RMS force= -170.7779338 0.2844178548E-01 after 24 steps, step: 0.20023E-02 mylbfgs> Energy and RMS force= -170.7782255 0.1907636566E-01 after 25 steps, step: 0.16652E-02 mylbfgs> Energy and RMS force= -170.7785286 0.2095354210E-01 after 26 steps, step: 0.29170E-02 mylbfgs> Energy and RMS force= -170.7788343 0.1534222653E-01 after 27 steps, step: 0.39109E-02 energy increase: -170.778834342176 to -170.778545638339 decreasing step to 0.55103204E-03 mylbfgs> Energy and RMS force= -170.7788726 0.1333407773E-01 after 28 steps, step: 0.55103E-03 mylbfgs> Energy and RMS force= -170.7789863 0.6095622265E-02 after 29 steps, step: 0.29092E-02 mylbfgs> Energy and RMS force= -170.7790047 0.6800962551E-02 after 30 steps, step: 0.90442E-03 mylbfgs> Energy and RMS force= -170.7790144 0.3720070887E-02 after 31 steps, step: 0.43963E-03 mylbfgs> Energy and RMS force= -170.7790180 0.2773031355E-02 after 32 steps, step: 0.15884E-03 mylbfgs> Energy and RMS force= -170.7790261 0.2648269607E-02 after 33 steps, step: 0.59017E-03 mylbfgs> Energy and RMS force= -170.7790277 0.5092207316E-02 after 34 steps, step: 0.58940E-03 mylbfgs> Energy and RMS force= -170.7790308 0.1834272108E-02 after 35 steps, step: 0.11546E-03 mylbfgs> Energy and RMS force= -170.7790320 0.9810310235E-03 after 36 steps, step: 0.16165E-03 mylbfgs> Energy and RMS force= -170.7790328 0.9312357065E-03 after 37 steps, step: 0.17853E-03 mylbfgs> Energy and RMS force= -170.7790334 0.1027418632E-02 after 38 steps, step: 0.17689E-03 mylbfgs> Energy and RMS force= -170.7790334 0.1576602824E-02 after 39 steps, step: 0.18784E-03 mylbfgs> Energy and RMS force= -170.7790338 0.5389794309E-03 after 40 steps, step: 0.66124E-04 mylbfgs> Energy and RMS force= -170.7790339 0.4317627103E-03 after 41 steps, step: 0.30381E-04 mylbfgs> Energy and RMS force= -170.7790341 0.4583575921E-03 after 42 steps, step: 0.92733E-04 mylbfgs> Energy and RMS force= -170.7790342 0.3663812406E-03 after 43 steps, step: 0.10042E-03 energy increase: -170.779034197067 to -170.779034052428 decreasing step to 0.16153538E-04 mylbfgs> Energy and RMS force= -170.7790342 0.3066617452E-03 after 44 steps, step: 0.16154E-04 mylbfgs> Energy and RMS force= -170.7790343 0.1549676596E-03 after 45 steps, step: 0.83896E-04 mylbfgs> Energy and RMS force= -170.7790343 0.1283578431E-03 after 46 steps, step: 0.21598E-04 mylbfgs> Energy and RMS force= -170.7790343 0.1137361786E-03 after 47 steps, step: 0.18440E-04 mylbfgs> Energy and RMS force= -170.7790343 0.3487481215E-04 after 48 steps, step: 0.55678E-05 mylbfgs> Energy and RMS force= -170.7790343 0.2599347079E-04 after 49 steps, step: 0.16715E-05 mylbfgs> Energy and RMS force= -170.7790343 0.2367680119E-04 after 50 steps, step: 0.40638E-05 mylbfgs> Energy and RMS force= -170.7790343 0.4532895126E-04 after 51 steps, step: 0.54863E-05 mylbfgs> Energy and RMS force= -170.7790343 0.1502960352E-04 after 52 steps, step: 0.94584E-06 mylbfgs> Energy and RMS force= -170.7790343 0.1009124949E-04 after 53 steps, step: 0.10814E-05 mylbfgs> Energy and RMS force= -170.7790343 0.1014585247E-04 after 54 steps, step: 0.16983E-05 mylbfgs> Energy and RMS force= -170.7790343 0.9652427357E-05 after 55 steps, step: 0.18105E-05 mylbfgs> Energy and RMS force= -170.7790343 0.1919265280E-04 after 56 steps, step: 0.17205E-05 mylbfgs> Energy and RMS force= -170.7790343 0.2726613502E-05 after 57 steps, step: 0.10278E-05 mylbfgs> Energy and RMS force= -170.7790343 0.2286356340E-05 after 58 steps, step: 0.10264E-06 mylbfgs> Energy and RMS force= -170.7790343 0.2561804229E-05 after 59 steps, step: 0.53703E-06 mylbfgs> Energy and RMS force= -170.7790343 0.5817113058E-05 after 60 steps, step: 0.44080E-06 mylbfgs> Energy and RMS force= -170.7790343 0.1765779301E-05 after 61 steps, step: 0.13225E-06 mylbfgs> Energy and RMS force= -170.7790343 0.9723458467E-06 after 62 steps, step: 0.84385E-07 mylbfgs> Energy and RMS force= -170.7790343 0.9151387372E-06 after 63 steps, step: 0.16032E-06 mylbfgs> Energy and RMS force= -170.7790343 0.7304131624E-06 after 64 steps, step: 0.15701E-06 mylbfgs> Energy and RMS force= -170.7790343 0.3027663824E-05 after 65 steps, step: 0.26881E-06 mylbfgs> Energy and RMS force= -170.7790343 0.2765938860E-06 after 66 steps, step: 0.87357E-07 mylbfgs> Energy and RMS force= -170.7790343 0.2055289652E-06 after 67 steps, step: 0.17715E-07 mylbfgs> Energy and RMS force= -170.7790343 0.2349087510E-06 after 68 steps, step: 0.37257E-07 mylbfgs> Energy and RMS force= -170.7790343 0.5052935563E-06 after 69 steps, step: 0.51525E-07 mylbfgs> Energy and RMS force= -170.7790343 0.1637322095E-06 after 70 steps, step: 0.10709E-07 mylbfgs> Energy and RMS force= -170.7790343 0.1089151479E-06 after 71 steps, step: 0.14577E-07 mylbfgs> Energy and RMS force= -170.7790343 0.1071300995E-06 after 72 steps, step: 0.18352E-07 mylbfgs> Energy and RMS force= -170.7790343 0.7476505281E-07 after 73 steps, step: 0.24969E-07 mylbfgs> Final energy is -170.77903429773514 Minus side of path: 74 steps. Energy= -170.7790343 time= 0.01 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 86 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -173.9284266 3.6524 -170.2760022 0.50303 -170.7790343 3.390 1.486 1.314 28.910 Elapsed time= 0.14 OPTIM> # of energy calls= 0 time= 0.00 %= 0.0 OPTIM> # of energy+gradient calls= 356 time= 0.03 %= 22.2 OPTIM> # of energy+gradient+Hessian calls= 38 time= 0.00 %= 0.0