OPTIM version 37137, 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 63 getparams> Number of optimisation degrees of freedom 189 keywords> xtb system: water21 and job string --acc 0.1 --gfn2 -P 8 nnutils> NEB images will be equispaced every 350 steps nnutils> NEB images will be equispaced at the start of the first cycle fetchz> Hybrid EF/BFGS transition state search, maximum steps= 200 maximum tangent space steps= 2 or 20 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> No Hessian: Rayleigh-Ritz max steps= 600 RMS < 0.0005 and |% change|< 0.10E-02 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2 fetchz> Coordinates of second point read from file finish 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= 50 fetchz> Pathways will be calculated saving 50 frames on each side fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times 0.0000 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 30000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-08 fetchz> Number of updates in LBFGS= 100 fetchz> Number of updates in XLBFGS= 100 fetchz> Number of updates in mind= 10 fetchz> Number of updates in neb= 100 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= 0.1000 fetchz> Maximum step size in XLBFGS= 0.0500 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 +/- 0.2000000000 Maximum golden ratio iterations 100 step size convergence 0.1000000000E-03 OPTIM> Using translational/rotational ev shift= 1000000.000 OPTIM> Initial energy= -106.8406646 RMS force= 0.9405059208E-06 OPTIM> Final energy = -106.8406646 RMS force= 0.9434047889E-06 KeyConnect> Maximum cycles = 20, maximum images = 3 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00 KeyConnect> Image density = 10.00, iteration density = 20.00 KeyNEB> Initial and final NEB force constants 100.0000000 5.500000000 factor= 0.9900000000 KeyNEB> Number of images will vary depending on the separation of the endpoints KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Concise printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Maximal number of iterations will vary, depending on the number of images in the band KeyMin> RMS convergence criterion is set to 0.00001 KeyMin> L-BFGS minimization KeyLBFGS> Maximum step size per image = 0.2000000000 KeyLBFGS> 100 Hessian updates per iteration KeyLBFGS> Guess for inverse Hessian diagonal elements = 0.1000000000E-02 KeyTau> Using Henkelman and Jonsson's improved tangent KeyConnect> Using 2 images and 100 iterations in the first NEB run KeyDecide> Cost function in Dijkstra algorithm is Exp[D] >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 8.8595 decide> The unconnected minima in the chain and their distances are: 2 2.18 1 checkpair> Energies of the minima in the pair 1 2 are the same - checking distance ... tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata tryconnect> 100-iteration DNEB run for minima 1_S and 2_F using 2 images (DNEB attempt #1) ... tryconnect> Setting DNEB convergence RMS condition to 0.1000000000E-04 for first run imageredistribution> total distance= 2.181492241 regular spacing 0.7271640803 Time to go through NEB: 0.67789799999999989 Double-ended search iterations= 100 RMS= 0.5916 Dev= 3.34% S= 2.28 time= 0.68 Following 1 images are candidates for TS: 2 Converged to TS (number of iterations): 73 DNEB run yielded 1 true transition state(s) time= 20.88 Energies: -106.83602558998000 tryconnect> Resetting DNEB convergence RMS condition to 0.1000000000E-04 >>>>> Path run for ts 1 ... path> golden section + pushoff, energy, delta, step: -106.836032415240 -0.682526000161943E-05 0.103991995643096 Plus side of path: 206 steps. Energy= -106.8406646 time= 0.40 path> golden section - pushoff, energy, delta, step: -106.836035505000 -0.991502000147193E-05 -0.120602494845874 Minus side of path: 190 steps. Energy= -106.8378240 time= 0.34 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -106.8406646 0.46390E-02 -106.8360256 0.17984E-02 -106.8378240 7.414 3.038 24.788 2.542 Known (#2) *NEW* (Placed in 3) Unconnected minimum 3 found its way to F set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 41.893 decide> The unconnected minima in the chain and their distances are: 3 3.74 1 tryconnect> 60-iteration DNEB run for minima 1_S and 3_F using 3 images (DNEB attempt #1) ... Time to go through NEB: 0.38594100000000253 Double-ended search iterations= 60 RMS= 0.1892 Dev= 0.15% S= 4.48 time= 0.39 Following 1 images are candidates for TS: 2 Converged to TS (number of iterations): 59 DNEB run yielded 1 true transition state(s) time= 5.19 Energies: -106.83197435974000 >>>>> Path run for ts 2 ... path> golden section + pushoff, energy, delta, step: -106.832095204700 -0.120844959994315E-03 0.199954689614734 Plus side of path: 211 steps. Energy= -106.8406646 time= 0.42 path> golden section - pushoff, energy, delta, step: -106.832086395990 -0.112036250001779E-03 -0.199954689614734 Minus side of path: 236 steps. Energy= -106.8393213 time= 0.42 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -106.8406646 0.86902E-02 -106.8319744 0.73470E-02 -106.8393213 11.184 2.823 17.420 3.617 Known (#2) *NEW* (Placed in 4) Unconnected minimum 4 found its way to F set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 12.653 decide> The unconnected minima in the chain and their distances are: 4 2.54 1 tryconnect> 60-iteration DNEB run for minima 1_S and 4_F using 3 images (DNEB attempt #1) ... Time to go through NEB: 0.36794400000000138 Double-ended search iterations= 60 RMS= 0.0156 Dev= 0.08% S= 2.71 time= 0.37 Following 1 images are candidates for TS: 2 Converged to TS (number of iterations): 64 DNEB run yielded 1 true transition state(s) time= 5.55 Energies: -106.83603796004000 >>>>> Path run for ts 3 ... path> golden section + pushoff, energy, delta, step: -106.836062788500 -0.248284599990711E-04 0.918973845967395E-01 Plus side of path: 205 steps. Energy= -106.8393213 time= 0.41 path> golden section - pushoff, energy, delta, step: -106.836065539730 -0.275796899984471E-04 -0.958613768702365E-01 Minus side of path: 210 steps. Energy= -106.8401368 time= 0.37 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -106.8393213 0.32834E-02 -106.8360380 0.40988E-02 -106.8401368 7.468 3.156 7.804 8.073 Known (#4) *NEW* (Placed in 5) Unconnected minimum 5 found its way to F set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 3 steps with 1 missing connections, weight= 24.487 decide> The unconnected minima in the chain and their distances are: 5 3.20 1 tryconnect> 60-iteration DNEB run for minima 1_S and 5_F using 3 images (DNEB attempt #1) ... Time to go through NEB: 0.34594899999999740 Double-ended search iterations= 60 RMS= 0.0808 Dev= 0.35% S= 3.34 time= 0.35 Following 1 images are candidates for TS: 1 Converged to TS (number of iterations): 31 DNEB run yielded 1 true transition state(s) time= 4.19 Energies: -106.83896057939999 >>>>> Path run for ts 4 ... path> golden section + pushoff, energy, delta, step: -106.838964793870 -0.421447001031083E-05 0.109965987413253 Plus side of path: 206 steps. Energy= -106.8401368 time= 0.41 path> golden section - pushoff, energy, delta, step: -106.838967187320 -0.660791999962385E-05 -0.129535479145887 Minus side of path: 209 steps. Energy= -106.8406646 time= 0.37 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -106.8401368 0.11762E-02 -106.8389606 0.17040E-02 -106.8406646 7.570 3.200 19.342 3.257 Known (#5) Known (#1) Connected path found ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N 4 -106.8406646 0.17040E-02 -106.8389606 0.11762E-02 -106.8401368 7.570 3.200 19.342 3.257 3 -106.8401368 0.40988E-02 -106.8360380 0.32834E-02 -106.8393213 7.468 3.156 7.804 8.073 2 -106.8393213 0.73470E-02 -106.8319744 0.86902E-02 -106.8406646 11.184 2.823 17.420 3.617 Number of TS in the path = 3 Number of cycles = 4 Elapsed time= 41.75 OPTIM> # of energy calls= 256 time= 0.36 %= 0.9 OPTIM> # of energy+gradient calls= 27636 time= 39.19 %= 93.9 OPTIM> # of energy+gradient+Hessian calls= 12 time= 0.34 %= 0.8