OPTIM version 32907, 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 7 getparams> Number of optimisation degrees of freedom 7 keywords> MLP3 vector bias nodes and Nin, Ninstart, Nhidden, Nout, Ndata, lambda= 2 1 1 2 4 0.1000000000E-05 fetchz> LBFGS minimization, maximum steps= 50000 fetchz> 7 variables will be optimised, number of zero eigenvalues= 0 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> Pathways will be calculated saving 10000 frames on each side fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-11 maximum steps= 50000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-13 fetchz> Number of updates in LBFGS= 1000 fetchz> Number of updates in mind= 4 fetchz> Initial guess for diagonal elements in LBFGS= 1000.0000 fetchz> Maximum step size in LBFGS energy minimization= 0.1000 fetchz> Maximum step size in LBFGS neb image minimization= 0.2000 fetchz> Warnings will be issued if atoms become closer than 0.5 units fetchz> pushoff from ts determined by golden section search in the range zero to +/- 0.1000000000 Maximum golden ratio iterations 100 step size convergence 0.1000000000E-05 OPTIM> 0 zero eigenvalues shifted efol> resetting maximum step sizes to 0.1000000000E-01 Updating structure with eigenvector-following steps. Beginning of optimization cycle 1. ------------------------------------- potential> allocating hessian with dimension 7 potential> Energy for last cycle= 0.6931471806 potential> RMS force: .6721269725E-13 |gradient|=.1778280819E-12 Eigenvalues of the Hessian matrix: 0.50001 0.72574E-05 0.56916E-05 0.30550E-05 0.20000E-05 0.20000E-05 -0.39999E-05 Gradients along Hessian eigenvectors: -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 0.5000352340 Log product of positive Hessian eigenvalues = -63.5465851744 efol> 1 modes will be searched uphill Mode 7 will be searched uphill. Eigenvalue= -0.0000039999 Unscaled step for mode 1= 0.0000000000 Unscaled step for mode 2= -0.0000000001 Unscaled step for mode 3= -0.0000000001 Unscaled step for mode 4= 0.0000000001 Unscaled step for mode 5= -0.0000000001 Unscaled step for mode 6= -0.0000000009 Unscaled step for mode 7= 0.0000000001 Largest modulus ratio of non-zero e/values= 250005.6151 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.177813E-12 0.500011E+00 0.355619E-12 0.100000E-01 0.000000E+00 2 0.886045E-15 0.725737E-05 -0.122089E-09 0.100000E-01 0.000000E+00 3 0.837735E-15 0.569165E-05 -0.147187E-09 0.100000E-01 0.000000E+00 4 -0.287814E-15 0.305500E-05 0.942107E-10 0.100000E-01 0.000000E+00 5 0.186706E-15 0.200000E-05 -0.933531E-10 0.100000E-01 0.000000E+00 6 0.185102E-14 0.200000E-05 -0.925511E-09 0.100000E-01 0.000000E+00 7 0.467532E-15 -0.399986E-05 0.116887E-09 0.100000E-01 0.000000E+00 ------------------------------------------------------------------------------- The maximum scaled/unscaled step is: 0.9255110988E-09 0.9255110988E-09 geopt> **** CONVERGED **** efol> resetting maximum step sizes to 0.1000000000E-01 Updating structure with eigenvector-following steps. Beginning of optimization cycle 1. ------------------------------------- potential> Energy for last cycle= 0.6931471806 potential> RMS force: .6721269725E-13 |gradient|=.1778280819E-12 Eigenvalues of the Hessian matrix: 0.50001 0.72574E-05 0.56916E-05 0.30550E-05 0.20000E-05 0.20000E-05 -0.39999E-05 Gradients along Hessian eigenvectors: -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Number of negative eigenvalues= 1 Mean modulus of positive Hessian eigenvalues= 0.5000352340 Log product of positive Hessian eigenvalues = -63.5465851744 efol> Stepping away from saddle along mode 7 + direction Unscaled step for mode 1= 0.0000000000 Unscaled step for mode 2= -0.0000000001 Unscaled step for mode 3= -0.0000000001 Unscaled step for mode 4= 0.0000000001 Unscaled step for mode 5= -0.0000000001 Unscaled step for mode 6= -0.0000000009 Unscaled step for mode 7= 0.1000000000 Largest modulus ratio of non-zero e/values= 250005.6151 ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 -0.177813E-12 0.500011E+00 0.355619E-12 0.100000E-01 0.000000E+00 2 0.886045E-15 0.725737E-05 -0.122089E-09 0.100000E-01 0.000000E+00 3 0.837735E-15 0.569165E-05 -0.147187E-09 0.100000E-01 0.000000E+00 4 -0.287814E-15 0.305500E-05 0.942107E-10 0.100000E-01 0.000000E+00 5 0.186706E-15 0.200000E-05 -0.933531E-10 0.100000E-01 0.000000E+00 6 0.185102E-14 0.200000E-05 -0.925511E-09 0.100000E-01 0.000000E+00 7 0.467532E-15 -0.399986E-05 0.100000E+00 0.100000E-01 0.000000E+00 ------------------------------------------------------------------------------- The maximum scaled/unscaled step is: 0.1000000000 0.1000000000 VECS(1:6)= -0.4145597263 0.6179353565 0.2893388303 -0.2893388172 0.5280668984 0.1945442717E-02 path> golden a, b, c, d= 0.000000000 0.1000000000 0.3819660113E-01 0.6180339887E-01 initially path> energy at ts, C and D and diff= 0.693147180574195 0.693147196523551 0.693147247614032 0.159493559470647E-07 path> golden a, b, c, d= 0.000000000 0.6180339887E-01 0.2360679775E-01 0.3819660111E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693147184094918 0.693147196523551 0.352072293541283E-08 path> golden a, b, c, d= 0.000000000 0.3819660111E-01 0.1458980337E-01 0.2360679774E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693147181269167 0.693147184094918 0.694972190906640E-09 path> golden a, b, c, d= 0.000000000 0.2360679774E-01 0.9016994373E-02 0.1458980337E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180680000 0.693147181269167 0.105805253447500E-09 path> golden a, b, c, d= 0.000000000 0.1458980337E-01 0.5572808998E-02 0.9016994368E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180576010 0.693147180680000 0.181510362295967E-11 path> golden a, b, c, d= 0.000000000 0.9016994368E-02 0.3444185373E-02 0.5572808995E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565644 0.693147180576010 -0.855127080257034E-11 path> golden a, b, c, d= 0.000000000 0.5572808995E-02 0.2128623624E-02 0.3444185371E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180568727 0.693147180565644 -0.855127080257034E-11 path> golden a, b, c, d= 0.2128623624E-02 0.5572808995E-02 0.3444185372E-02 0.4257247246E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565644 0.693147180566543 -0.855127080257034E-11 path> golden a, b, c, d= 0.2128623624E-02 0.4257247246E-02 0.2941685499E-02 0.3444185372E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180566354 0.693147180565644 -0.855127080257034E-11 path> golden a, b, c, d= 0.2941685499E-02 0.4257247246E-02 0.3444185372E-02 0.3754747373E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565644 0.693147180565642 -0.855249204789743E-11 path> golden a, b, c, d= 0.3444185372E-02 0.4257247246E-02 0.3754747373E-02 0.3946685245E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565642 0.693147180565844 -0.855260307019989E-11 path> golden a, b, c, d= 0.3444185372E-02 0.3946685245E-02 0.3636123244E-02 0.3754747373E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565598 0.693147180565642 -0.859723403578982E-11 path> golden a, b, c, d= 0.3444185372E-02 0.3754747373E-02 0.3562809501E-02 0.3636123244E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565598 0.693147180565598 -0.859712301348736E-11 path> golden a, b, c, d= 0.3562809501E-02 0.3754747373E-02 0.3636123244E-02 0.3681433630E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565598 0.693147180565608 -0.859734505809229E-11 path> golden a, b, c, d= 0.3562809501E-02 0.3681433630E-02 0.3608119886E-02 0.3636123244E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565596 0.693147180565598 -0.859934345953661E-11 path> golden a, b, c, d= 0.3562809501E-02 0.3636123244E-02 0.3590812859E-02 0.3608119886E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565596 0.693147180565596 -0.859934345953661E-11 path> golden a, b, c, d= 0.3590812859E-02 0.3636123244E-02 0.3608119886E-02 0.3618816217E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565596 0.693147180565596 -0.859934345953661E-11 path> golden a, b, c, d= 0.3590812859E-02 0.3618816217E-02 0.3601509190E-02 0.3608119886E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565595 0.693147180565596 -0.859956550414154E-11 path> golden a, b, c, d= 0.3590812859E-02 0.3608119886E-02 0.3597423555E-02 0.3601509190E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565595 0.693147180565595 -0.859956550414154E-11 path> golden a, b, c, d= 0.3597423555E-02 0.3608119886E-02 0.3601509190E-02 0.3604034251E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565595 0.693147180565595 -0.859956550414154E-11 path> golden a, b, c, d= 0.3597423555E-02 0.3604034251E-02 0.3599948616E-02 0.3601509190E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565595 0.693147180565595 -0.859956550414154E-11 path> golden a, b, c, d= 0.3599948616E-02 0.3604034251E-02 0.3601509190E-02 0.3602473678E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565595 0.693147180565595 -0.859956550414154E-11 path> golden a, b, c, d= 0.3601509190E-02 0.3604034251E-02 0.3602473678E-02 0.3603069764E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565595 0.693147180565595 -0.859956550414154E-11 path> golden a, b, c, d= 0.3601509190E-02 0.3603069764E-02 0.3602105276E-02 0.3602473678E-02 path> energy at ts, C and D and diff= 0.693147180574195 0.693147180565595 0.693147180565595 -0.859956550414154E-11 path> golden a, b, c, d= 0.3602105276E-02 0.3603069764E-02 0.3602473678E-02 0.3602701362E-02 path> golden section + pushoff, energy and delta energy: 0.360258751985551E-02 0.693147180565595 -0.859956550414154E-11 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= 0.6931471806 0.6320075424E-06 after 0 steps mylbfgs> Energy and RMS force= 0.6931471806 0.6314791402E-06 after 1 steps, step: 0.27960E-08 mylbfgs> Energy and RMS force= 0.6931471806 0.1173467668E-08 after 2 steps, step: 0.33415E-05 mylbfgs> Energy and RMS force= 0.6931471806 0.1173470561E-08 after 3 steps, step: 0.62095E-08 mylbfgs> Energy and RMS force= 0.6931471806 0.7962699377E-07 after 4 steps, step: 0.15574E-02 mylbfgs> Energy and RMS force= 0.6931471806 0.1249592155E-07 after 5 steps, step: 0.24372E-03 mylbfgs> Energy and RMS force= 0.6931471806 0.7800127136E-08 after 6 steps, step: 0.51778E-04 mylbfgs> Energy and RMS force= 0.6931471806 0.7625033691E-09 after 7 steps, step: 0.14235E-04 mylbfgs> Energy and RMS force= 0.6931471806 0.3545476929E-10 after 8 steps, step: 0.62875E-06 mylbfgs> Energy and RMS force= 0.6931471806 0.2489933368E-12 after 9 steps, step: 0.12117E-06 mylbfgs> Diagonal inverse Hessian elements are now 2.2136064607 mylbfgs> Final energy is 0.69314718055994518 Plus side of path: 10 steps. Energy= 0.6931471806 time= 0.00 VECS(1:6)= -0.4145597263 0.6179353565 0.2893388303 -0.2893388172 0.5280668984 0.1945442717E-02 path> golden a, b, c, d= 0.000000000 -0.1000000000 -0.3819660113E-01 -0.6180339887E-01 initially path> energy at ts, C and D and diff= 0.693147180574195 0.693147154797628 0.693147071040896 -0.109533298875419E-06 path> golden a, b, c, d= -0.3819660113E-01 -0.1000000000 -0.6180339889E-01 -0.7639320225E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693147071040896 0.693146970692134 -0.209882060842048E-06 path> golden a, b, c, d= -0.6180339889E-01 -0.1000000000 -0.7639320226E-01 -0.8541019663E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146970692134 0.693146884068398 -0.296505796582025E-06 path> golden a, b, c, d= -0.7639320226E-01 -0.1000000000 -0.8541019663E-01 -0.9098300563E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146884068398 0.693146819615084 -0.360959110490278E-06 path> golden a, b, c, d= -0.8541019663E-01 -0.1000000000 -0.9098300563E-01 -0.9442719100E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146819615084 0.693146775240150 -0.405334044439876E-06 path> golden a, b, c, d= -0.9098300563E-01 -0.1000000000 -0.9442719101E-01 -0.9655581463E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146775240150 0.693146745991399 -0.434582795638683E-06 path> golden a, b, c, d= -0.9442719101E-01 -0.1000000000 -0.9655581463E-01 -0.9787137638E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146745991399 0.693146727196863 -0.453377331788296E-06 path> golden a, b, c, d= -0.9655581463E-01 -0.1000000000 -0.9787137638E-01 -0.9868443825E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146727196863 0.693146715301963 -0.465272232186287E-06 path> golden a, b, c, d= -0.9787137638E-01 -0.1000000000 -0.9868443825E-01 -0.9918693813E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146715301963 0.693146707842652 -0.472731543132987E-06 path> golden a, b, c, d= -0.9868443825E-01 -0.1000000000 -0.9918693813E-01 -0.9949750013E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146707842652 0.693146703191062 -0.477383132690967E-06 path> golden a, b, c, d= -0.9918693813E-01 -0.1000000000 -0.9949750013E-01 -0.9968943800E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146703191062 0.693146700300310 -0.480273884773119E-06 path> golden a, b, c, d= -0.9949750013E-01 -0.1000000000 -0.9968943800E-01 -0.9980806213E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146700300310 0.693146698507633 -0.482066561446892E-06 path> golden a, b, c, d= -0.9968943800E-01 -0.1000000000 -0.9980806213E-01 -0.9988137587E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146698507633 0.693146697397367 -0.483176827881238E-06 path> golden a, b, c, d= -0.9980806213E-01 -0.1000000000 -0.9988137587E-01 -0.9992668626E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146697397367 0.693146696710293 -0.483863901501458E-06 path> golden a, b, c, d= -0.9988137587E-01 -0.1000000000 -0.9992668626E-01 -0.9995468961E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146696710293 0.693146696285318 -0.484288877222738E-06 path> golden a, b, c, d= -0.9992668626E-01 -0.1000000000 -0.9995468961E-01 -0.9997199664E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146696285318 0.693146696022538 -0.484551656687593E-06 path> golden a, b, c, d= -0.9995468961E-01 -0.1000000000 -0.9997199664E-01 -0.9998269297E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146696022538 0.693146695860082 -0.484714113180296E-06 path> golden a, b, c, d= -0.9997199664E-01 -0.1000000000 -0.9998269297E-01 -0.9998930367E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146695860082 0.693146695759659 -0.484814535628431E-06 path> golden a, b, c, d= -0.9998269297E-01 -0.1000000000 -0.9998930367E-01 -0.9999338930E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146695759659 0.693146695697587 -0.484876607642626E-06 path> golden a, b, c, d= -0.9998930367E-01 -0.1000000000 -0.9999338930E-01 -0.9999591437E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146695697587 0.693146695659222 -0.484914972953554E-06 path> golden a, b, c, d= -0.9999338930E-01 -0.1000000000 -0.9999591437E-01 -0.9999747494E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146695659222 0.693146695635510 -0.484938684874869E-06 path> golden a, b, c, d= -0.9999591437E-01 -0.1000000000 -0.9999747494E-01 -0.9999843943E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146695635510 0.693146695620855 -0.484953340262884E-06 path> golden a, b, c, d= -0.9999747494E-01 -0.1000000000 -0.9999843943E-01 -0.9999903551E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146695620855 0.693146695611797 -0.484962397795385E-06 path> golden a, b, c, d= -0.9999843943E-01 -0.1000000000 -0.9999903551E-01 -0.9999940391E-01 path> energy at ts, C and D and diff= 0.693147180574195 0.693146695611797 0.693146695606199 -0.484967995872942E-06 path> golden a, b, c, d= -0.9999903551E-01 -0.1000000000 -0.9999940391E-01 -0.9999963160E-01 path> golden section - pushoff, energy and delta energy: -0.999995177562179E-01 0.693146695606199 -0.484967995872942E-06 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= 0.6931466956 0.4864070026E-03 after 0 steps mylbfgs> Energy and RMS force= 0.6931452522 0.1735664972E-03 after 1 steps, step: 0.16561E-02 mylbfgs> Energy and RMS force= 0.6931450316 0.3077716616E-04 after 2 steps, step: 0.93370E-03 mylbfgs> Energy and RMS force= 0.6931450178 0.3174744667E-04 after 3 steps, step: 0.17641E-03 mylbfgs> Energy and RMS force= 0.6931439834 0.2582044064E-03 after 4 steps, step: 0.14832E-01 mylbfgs> Energy and RMS force= 0.6931157483 0.1150363154E-02 after 5 steps, step: 0.10000 Search direction has positive projection onto gradient 0.2113365632 reversing step mylbfgs> Energy and RMS force= 0.6929850037 0.1427914615E-02 after 6 steps, step: 0.10000 Search direction has positive projection onto gradient 0.5583002928 reversing step mylbfgs> Energy and RMS force= 0.6926680359 0.1695126100E-02 after 7 steps, step: 0.10000 Search direction has positive projection onto gradient 0.9556757716 reversing step mylbfgs> Energy and RMS force= 0.6921171780 0.3063515494E-02 after 8 steps, step: 0.10000 Search direction has positive projection onto gradient 0.8082788839 reversing step mylbfgs> Energy and RMS force= 0.6913644729 0.5948769544E-02 after 9 steps, step: 0.10000 Search direction has positive projection onto gradient 0.5130951996 reversing step mylbfgs> Energy and RMS force= 0.6905217317 0.1019606856E-01 after 10 steps, step: 0.10000 Search direction has positive projection onto gradient 0.3103118351 reversing step mylbfgs> Energy and RMS force= 0.6897261759 0.1553177903E-01 after 11 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6890934265 0.2132064429E-01 after 12 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6886108078 0.2647966147E-01 after 13 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6879003783 0.2946423265E-01 after 14 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6866656013 0.3161769122E-01 after 15 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6851637558 0.3365818541E-01 after 16 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6834984367 0.3565478647E-01 after 17 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6817163871 0.3761730872E-01 after 18 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6798388072 0.3951740457E-01 after 19 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6778767167 0.4131965791E-01 after 20 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6758386435 0.4300289656E-01 after 21 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6737336227 0.4456936629E-01 after 22 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6715710431 0.4604079398E-01 after 23 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6693587169 0.4744491936E-01 after 24 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6671015694 0.4880450353E-01 after 25 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6648020339 0.5013529065E-01 after 26 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6624610370 0.5144781436E-01 after 27 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6600787397 0.5274892111E-01 after 28 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6576550137 0.5404276766E-01 after 29 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6551897378 0.5533151777E-01 after 30 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6526829676 0.5661583689E-01 after 31 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6501350220 0.5789525043E-01 after 32 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6475465124 0.5916840867E-01 after 33 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6449183380 0.6043328696E-01 after 34 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6422516593 0.6168733992E-01 after 35 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6395478614 0.6292762188E-01 after 36 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6368085133 0.6415088175E-01 after 37 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6340353290 0.6535363783E-01 after 38 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6312301319 0.6653223637E-01 after 39 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6283948269 0.6768289683E-01 after 40 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6255313777 0.6880174596E-01 after 41 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6226417919 0.6988484266E-01 after 42 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6197281118 0.7092819513E-01 after 43 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6167924104 0.7192777152E-01 after 44 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6138367913 0.7287950535E-01 after 45 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6108633912 0.7377929632E-01 after 46 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6078743829 0.7462300764E-01 after 47 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6048719789 0.7540646048E-01 after 48 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.6018584316 0.7612542717E-01 after 49 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5988360292 0.7677562538E-01 after 50 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5958070839 0.7735271719E-01 after 51 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5927739069 0.7785231825E-01 after 52 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5897387593 0.7827002241E-01 after 53 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5867037625 0.7860144408E-01 after 54 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5836707445 0.7884227544E-01 after 55 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5806410087 0.7898835318E-01 after 56 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5776150956 0.7903572683E-01 after 57 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5745928416 0.7898073632E-01 after 58 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5715741717 0.7881997641E-01 after 59 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5685606348 0.7855124154E-01 after 60 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5655529776 0.7816420431E-01 after 61 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5625736123 0.7771949560E-01 after 62 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5594721239 0.7667458254E-01 after 63 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5566254190 0.7629810787E-01 after 64 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5530848164 0.7301177994E-01 after 65 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5502510516 0.7212741615E-01 after 66 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5474469977 0.7112118208E-01 after 67 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5446812554 0.7001091983E-01 after 68 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5419572276 0.6879645703E-01 after 69 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5392789264 0.6748124202E-01 after 70 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5366501034 0.6606905878E-01 after 71 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5340743385 0.6456442675E-01 after 72 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5315550098 0.6297254995E-01 after 73 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5290952718 0.6129929567E-01 after 74 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5266980320 0.5955115766E-01 after 75 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5243659279 0.5773520759E-01 after 76 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5221013072 0.5585903505E-01 after 77 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5199062092 0.5393067722E-01 after 78 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5177823507 0.5195853926E-01 after 79 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5157311151 0.4995130688E-01 after 80 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5137535457 0.4791785302E-01 after 81 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5118503438 0.4586714025E-01 after 82 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5100218706 0.4380812123E-01 after 83 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5082681536 0.4174963916E-01 after 84 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5065888975 0.3970033054E-01 after 85 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5049834985 0.3766853219E-01 after 86 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5034510620 0.3566219457E-01 after 87 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5019904238 0.3368880321E-01 after 88 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.5006001734 0.3175530975E-01 after 89 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4992786790 0.2986807374E-01 after 90 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4980241146 0.2803281631E-01 after 91 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4968344867 0.2625458602E-01 after 92 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4957076628 0.2453773728E-01 after 93 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4946413977 0.2288592099E-01 after 94 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4936333610 0.2130208702E-01 after 95 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4926811615 0.1978849763E-01 after 96 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4917823717 0.1834675077E-01 after 97 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4909345494 0.1697781200E-01 after 98 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4901352578 0.1568205362E-01 after 99 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4893820833 0.1445929947E-01 after 100 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4886726511 0.1330887389E-01 after 101 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4880046386 0.1222965340E-01 after 102 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4873757867 0.1122011968E-01 after 103 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4867839088 0.1027841256E-01 after 104 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4862268982 0.9402381897E-02 after 105 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4857027334 0.8589637545E-02 after 106 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4852094818 0.7837596448E-02 after 107 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4847453023 0.7143526511E-02 after 108 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4843084462 0.6504586771E-02 after 109 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4838972572 0.5917863710E-02 after 110 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4835101704 0.5380403678E-02 after 111 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4831457108 0.4889241515E-02 after 112 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4828024909 0.4441425589E-02 after 113 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4824792080 0.4034039530E-02 after 114 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4821746407 0.3664220986E-02 after 115 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4818876463 0.3329177749E-02 after 116 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4816171563 0.3026201547E-02 after 117 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4813621734 0.2752679762E-02 after 118 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4811217672 0.2506105236E-02 after 119 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4808950708 0.2284084292E-02 after 120 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4806812770 0.2084343027E-02 after 121 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4804796345 0.1904731979E-02 after 122 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4802894444 0.1743229329E-02 after 123 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4801100568 0.1597942949E-02 after 124 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4799408675 0.1467111644E-02 after 125 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4797813155 0.1349105993E-02 after 126 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4796308797 0.1242429031E-02 after 127 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4794890767 0.1145716803E-02 after 128 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4793554586 0.1057738547E-02 after 129 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4792296105 0.9773960545E-03 after 130 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4791111484 0.9037216790E-03 after 131 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4789997169 0.8358745049E-03 after 132 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4788949863 0.7731343375E-03 after 133 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4787966496 0.7148934246E-03 after 134 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4787044196 0.6606460824E-03 after 135 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4786180254 0.6099766684E-03 after 136 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4785372086 0.5625465643E-03 after 137 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4784617207 0.5180809709E-03 after 138 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4783913200 0.4763562114E-03 after 139 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4783257699 0.4371887486E-03 after 140 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4782648373 0.4004222187E-03 after 141 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4782082927 0.3659462725E-03 after 142 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4781559064 0.3334464440E-03 after 143 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4781074822 0.3048134320E-03 after 144 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4780625108 0.2569077890E-03 after 145 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4780221164 0.2899722297E-03 after 146 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4779847183 0.2011701774E-03 after 147 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4779512187 0.1898914180E-03 after 148 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4779194638 0.3389316647E-03 after 149 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4778912922 0.3503668076E-03 after 150 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4778654580 0.1465607857E-03 after 151 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4778423631 0.1245920642E-03 after 152 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4778213743 0.1354709618E-03 after 153 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4778025362 0.1039431088E-03 after 154 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777856120 0.1067165909E-03 after 155 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777703382 0.7444454306E-04 after 156 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777567048 0.6997442763E-04 after 157 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777443200 0.6163020417E-04 after 158 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777333120 0.5233645113E-04 after 159 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777235432 0.4911089882E-04 after 160 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777148254 0.4911605819E-04 after 161 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777072186 0.4097665282E-04 after 162 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4777002262 0.7980321264E-04 after 163 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776941705 0.6986674499E-04 after 164 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776887336 0.7645991931E-04 after 165 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776838548 0.2159919662E-04 after 166 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776796901 0.1958868323E-04 after 167 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776754613 0.4963329207E-04 after 168 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776717137 0.4990396819E-04 after 169 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776683125 0.2934367305E-04 after 170 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776652668 0.3449536318E-04 after 171 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776625163 0.2552019236E-04 after 172 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776600328 0.3283750963E-04 after 173 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776577824 0.3034105305E-04 after 174 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776557510 0.3864578457E-04 after 175 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776539205 0.3869948323E-04 after 176 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776522870 0.4636959502E-04 after 177 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776508429 0.4785153986E-04 after 178 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776495907 0.5526280626E-04 after 179 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776485297 0.5869664707E-04 after 180 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776476656 0.6656986190E-04 after 181 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776470011 0.7192651520E-04 after 182 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776465415 0.8054676474E-04 after 183 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776462872 0.8716609414E-04 after 184 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776462230 0.9419535542E-04 after 185 steps, step: 0.72944E-01 mylbfgs> Energy and RMS force= 0.4776462094 0.9343078702E-04 after 186 steps, step: 0.10634E-01 mylbfgs> Energy and RMS force= 0.4776461279 0.8991245729E-04 after 187 steps, step: 0.72092E-01 mylbfgs> Energy and RMS force= 0.4776461067 0.8849888068E-04 after 188 steps, step: 0.24050E-01 mylbfgs> Energy and RMS force= 0.4776460944 0.8842925284E-04 after 189 steps, step: 0.14186E-01 mylbfgs> Energy and RMS force= 0.4776460789 0.8944667397E-04 after 190 steps, step: 0.12773E-01 mylbfgs> Energy and RMS force= 0.4776460372 0.9335016251E-04 after 191 steps, step: 0.22050E-01 mylbfgs> Energy and RMS force= 0.4776459355 0.1034346306E-03 after 192 steps, step: 0.32564E-01 mylbfgs> Energy and RMS force= 0.4776456735 0.1262532427E-03 after 193 steps, step: 0.50851E-01 mylbfgs> Energy and RMS force= 0.4776450375 0.1667266771E-03 after 194 steps, step: 0.81245E-01 mylbfgs> Energy and RMS force= 0.4776440213 0.2017640493E-03 after 195 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776429324 0.2189247694E-03 after 196 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776418432 0.2257519920E-03 after 197 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776407731 0.2271827768E-03 after 198 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776397141 0.2279062310E-03 after 199 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776385435 0.1736429418E-03 after 200 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776374873 0.1649943800E-03 after 201 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776364583 0.1577009427E-03 after 202 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776354591 0.1495919939E-03 after 203 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776344932 0.1407660410E-03 after 204 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776335634 0.1314713494E-03 after 205 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776326714 0.1219196966E-03 after 206 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776318184 0.1123011915E-03 after 207 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776310048 0.1028037647E-03 after 208 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776302306 0.9363102896E-04 after 209 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776294953 0.8502103727E-04 after 210 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776287982 0.7726561067E-04 after 211 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776281382 0.7072392670E-04 after 212 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776275138 0.6581336432E-04 after 213 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776269236 0.6295111245E-04 after 214 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776263655 0.6243693735E-04 after 215 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776258374 0.6433126445E-04 after 216 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776253366 0.6842837576E-04 after 217 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776248602 0.7435126487E-04 after 218 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776244044 0.8168346108E-04 after 219 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776239649 0.9005494609E-04 after 220 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776235365 0.9917007860E-04 after 221 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776231131 0.1088025923E-03 after 222 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776226869 0.1187801767E-03 after 223 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776222491 0.1289694510E-03 after 224 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776217890 0.1392645899E-03 after 225 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776212943 0.1495796118E-03 after 226 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776207510 0.1598432209E-03 after 227 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776201432 0.1699948183E-03 after 228 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776194538 0.1799804161E-03 after 229 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776186643 0.1897475459E-03 after 230 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776177561 0.1992387191E-03 after 231 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776167111 0.2083835525E-03 after 232 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776155141 0.2170904028E-03 after 233 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776141551 0.2252393925E-03 after 234 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776126320 0.2326797840E-03 after 235 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776109528 0.2392346037E-03 after 236 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776091360 0.2447123614E-03 after 237 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776072087 0.2489185219E-03 after 238 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776052015 0.2516478284E-03 after 239 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776031445 0.2526158491E-03 after 240 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4776010614 0.2513913001E-03 after 241 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775989705 0.2507875630E-03 after 242 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775969040 0.2442237907E-03 after 243 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775948622 0.2422940815E-03 after 244 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775928671 0.2351033651E-03 after 245 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775909173 0.2311413878E-03 after 246 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775890227 0.2246913462E-03 after 247 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775871874 0.2184913823E-03 after 248 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775854162 0.2107968550E-03 after 249 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775837156 0.2021379620E-03 after 250 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775820933 0.1918840073E-03 after 251 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775805601 0.1797929031E-03 after 252 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775791308 0.1652338140E-03 after 253 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775778256 0.1474397170E-03 after 254 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775766713 0.1252384757E-03 after 255 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775757011 0.9697370892E-04 after 256 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775749430 0.6054328212E-04 after 257 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775743709 0.1614777025E-04 after 258 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775739630 0.1491768056E-04 after 259 steps, step: 0.69855E-01 mylbfgs> Energy and RMS force= 0.4775734988 0.4033506481E-04 after 260 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775732355 0.4766488758E-04 after 261 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775730932 0.3574773027E-04 after 262 steps, step: 0.10000 mylbfgs> Energy and RMS force= 0.4775730337 0.1959497820E-04 after 263 steps, step: 0.68543E-01 mylbfgs> Energy and RMS force= 0.4775730129 0.4164903548E-05 after 264 steps, step: 0.31149E-01 mylbfgs> Energy and RMS force= 0.4775730094 0.4913700469E-06 after 265 steps, step: 0.12637E-01 mylbfgs> Energy and RMS force= 0.4775730093 0.1507084623E-06 after 266 steps, step: 0.36293E-02 mylbfgs> Energy and RMS force= 0.4775730093 0.4565449030E-08 after 267 steps, step: 0.25854E-03 mylbfgs> Energy and RMS force= 0.4775730093 0.1316113949E-09 after 268 steps, step: 0.86527E-05 mylbfgs> Energy and RMS force= 0.4775730093 0.3506320965E-09 after 269 steps, step: 0.63002E-05 mylbfgs> Energy and RMS force= 0.4775730093 0.1725871189E-10 after 270 steps, step: 0.24194E-05 mylbfgs> Energy and RMS force= 0.4775730093 0.2528755880E-12 after 271 steps, step: 0.88165E-07 mylbfgs> Diagonal inverse Hessian elements are now 131.2426285541 mylbfgs> Final energy is 0.47757300932662117 Minus side of path: 272 steps. Energy= 0.4775730093 time= 0.01 path> number of entries in EofS file= 283 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 0.6931472 0.14250E-10 0.6931472 0.21557 0.4775730 25.403 1.000 7.000 1.000 Elapsed time= 0.02 OPTIM> # of energy calls= 96 time= 0.00 %= 0.0 OPTIM> # of energy+gradient calls= 282 time= 0.00 %= 17.4 OPTIM> # of energy+gradient+Hessian calls= 2 time= 0.00 %= 0.0