OPTIM version 22278, 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 108
keyword> Number of groups of permutable atoms= 1
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> No Hessian: using Rayleigh-Ritz, allowed steps= 200 convergence for RMS < 0.0020
fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2
fetchz> Coordinates of second point read from file finish
fetchz> 324 Cartesian coordinates will be optimised for 108 trapped ions
fetchz> with radial potential 0.5 * 2.000 * r** 6
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-08
fetchz> Number of updates before reset in LBFGS= 20
fetchz> Number of updates before reset in XLBFGS= 10
fetchz> Number of updates before reset in mind= 5
fetchz> Number of updates before reset in neb= 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= 0.1000
fetchz> Maximum step size in XLBFGS= 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
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
0.05156 0.05164 0.05164 1165.68083 1165.68084 1167.60819
symmetry> The full molecular point group is D3 .
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= 6
OPTIM> Using rotational ev shift= 1000000.000
OPTIM> Initial energy= 4515.045821 RMS force= 0.8195643868E-07
OPTIM> Final energy = 4515.313685 RMS force= 0.6515991574E-07
KeyConnect> Maximum cycles = 50, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 5.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 factor= 1.010000000
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 0.0001
KeyMin> L-BFGS minimization
KeyLBFGS> Maximum step size per image = 0.2000000000
KeyLBFGS> 4 Hessian updates per iteration
KeyLBFGS> Guess for inverse Hessian diagonal elements = 0.1000000000E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 50 images and 1000 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^20
newconnect> Transition state coordinates will be read from file redopoints
newconnect> redopoints file contains 6 transition states and 7 minima
newconnect> start and finish minima overwritten from redopoints file
newconnect> Initial energy= 4515.045821 RMS force= 0.8195643962E-07
newconnect> Final energy= 4515.313685 RMS force= 0.6515991574E-07
newconnect> separation= 1.805475123
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
newconnect> initial energy= 4515.045821 RMS force= 0.8195643962E-07
newconnect> ts energy = 4515.072013 RMS force= 0.9724278840E-07
newconnect> final energy = 4515.069633 RMS force= 0.7946952505E-07
newconnect> minimum and transition state coordinates read from file redopoints
Following 1 images are candidates for TS: 1
Converged to TS (number of iterations): 1.
DNEB run yielded 1 true transition state(s) time= 0.29
tryconnect> TS appears to be new
>>>>> Path run for ts 1 ...
bfgsts> projections of step onto directions of minima 1 and 2 are: 0.2468241893 0.9403061736
Plus side of path: 141 steps. Energy= 4515.069633 time= 0.27
Minus side of path: 168 steps. Energy= 4515.045821 time= 0.25
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
4515.0696332 0.23797E-02 4515.0720128 0.26192E-01 4515.0458210 1.254 0.632 5.215 20.709
*NEW* (Placed in 3) Known (#1)
Unconnected minimum 3 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
newconnect> initial energy= 4515.069633 RMS force= 0.7946953706E-07
newconnect> ts energy = 4515.073192 RMS force= 0.8991836640E-07
newconnect> final energy = 4515.066674 RMS force= 0.8523635282E-07
newconnect> minimum and transition state coordinates read from file redopoints
Following 1 images are candidates for TS: 1
Converged to TS (number of iterations): 1.
DNEB run yielded 1 true transition state(s) time= 0.09
tryconnect> TS appears to be new
>>>>> Path run for ts 2 ...
bfgsts> projections of step onto directions of minima 1 and 2 are: 0.4978894084E-01 0.8267001907E-02
Plus side of path: 146 steps. Energy= 4515.069633 time= 0.22
Minus side of path: 182 steps. Energy= 4515.066674 time= 0.27
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
4515.0696332 0.35586E-02 4515.0731918 0.65177E-02 4515.0666741 0.869 0.538 4.690 23.027
Known (#3) *NEW* (Placed in 4)
Unconnected minimum 4 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
newconnect> initial energy= 4515.066674 RMS force= 0.8523635139E-07
newconnect> ts energy = 4515.102205 RMS force= 0.8876973143E-07
newconnect> final energy = 4515.101293 RMS force= 0.9467414964E-07
newconnect> minimum and transition state coordinates read from file redopoints
Following 1 images are candidates for TS: 1
Converged to TS (number of iterations): 1.
DNEB run yielded 1 true transition state(s) time= 0.22
tryconnect> TS appears to be new
>>>>> Path run for ts 3 ...
bfgsts> projections of step onto directions of minima 1 and 2 are: 0.3056473620E-01 -0.1218610527
Plus side of path: 141 steps. Energy= 4515.101293 time= 0.27
Minus side of path: 303 steps. Energy= 4515.066674 time= 0.47
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
4515.1012929 0.91220E-03 4515.1022051 0.35531E-01 4515.0666741 2.899 1.206 35.623 3.032
*NEW* (Placed in 5) Known (#4)
Unconnected minimum 5 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
newconnect> initial energy= 4515.101293 RMS force= 0.9467415223E-07
newconnect> ts energy = 4515.404629 RMS force= 0.9790781371E-07
newconnect> final energy = 4515.359533 RMS force= 0.6064953884E-07
newconnect> minimum and transition state coordinates read from file redopoints
Following 1 images are candidates for TS: 1
Converged to TS (number of iterations): 1.
DNEB run yielded 1 true transition state(s) time= 0.04
tryconnect> TS appears to be new
>>>>> Path run for ts 4 ...
bfgsts> projections of step onto directions of minima 1 and 2 are: 0.1961528864 0.2088137600
Plus side of path: 226 steps. Energy= 4515.359533 time= 0.34
Minus side of path: 215 steps. Energy= 4515.101293 time= 0.32
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
4515.3595331 0.45096E-01 4515.4046292 0.30334 4515.1012929 1.629 0.731 25.438 4.246
*NEW* (Placed in 6) Known (#5)
Unconnected minimum 6 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
newconnect> initial energy= 4515.359533 RMS force= 0.6064954074E-07
newconnect> ts energy = 4515.411540 RMS force= 0.7799959157E-07
newconnect> final energy = 4515.369223 RMS force= 0.7558019684E-07
newconnect> minimum and transition state coordinates read from file redopoints
Following 1 images are candidates for TS: 1
Converged to TS (number of iterations): 1.
DNEB run yielded 1 true transition state(s) time= 0.05
tryconnect> TS appears to be new
>>>>> Path run for ts 5 ...
bfgsts> projections of step onto directions of minima 1 and 2 are: 0.3049087343 0.3529870640E-01
Plus side of path: 263 steps. Energy= 4515.369223 time= 0.40
Minus side of path: 305 steps. Energy= 4515.359533 time= 0.49
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
4515.3692235 0.42316E-01 4515.4115398 0.52007E-01 4515.3595331 3.657 1.550 3.403 31.732
*NEW* (Placed in 7) Known (#6)
Unconnected minimum 7 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
newconnect> initial energy= 4515.369223 RMS force= 0.7558019534E-07
newconnect> ts energy = 4515.374802 RMS force= 0.6143838065E-07
newconnect> final energy = 4515.313685 RMS force= 0.6515991574E-07
newconnect> minimum and transition state coordinates read from file redopoints
Following 1 images are candidates for TS: 1
Converged to TS (number of iterations): 1.
DNEB run yielded 1 true transition state(s) time= 0.06
tryconnect> TS appears to be new
>>>>> Path run for ts 6 ...
bfgsts> projections of step onto directions of minima 1 and 2 are: 0.9123930362 -0.4368645830
Plus side of path: 184 steps. Energy= 4515.369223 time= 0.28
Minus side of path: 240 steps. Energy= 4515.313685 time= 0.36
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
4515.3692235 0.55785E-02 4515.3748020 0.61117E-01 4515.3136855 2.614 1.038 4.861 22.217
Known (#7) Known (#2)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
1 4515.0458210 0.26192E-01 4515.0720128 0.23797E-02 4515.0696332 1.254 0.632 5.215 20.709
2 4515.0696332 0.35586E-02 4515.0731918 0.65177E-02 4515.0666741 0.869 0.538 4.690 23.027
3 4515.0666741 0.35531E-01 4515.1022051 0.91220E-03 4515.1012929 2.899 1.206 35.623 3.032
4 4515.1012929 0.30334 4515.4046292 0.45096E-01 4515.3595331 1.629 0.731 25.438 4.246
5 4515.3595331 0.52007E-01 4515.4115398 0.42316E-01 4515.3692235 3.657 1.550 3.403 31.732
6 4515.3692235 0.55785E-02 4515.3748020 0.61117E-01 4515.3136855 2.614 1.038 4.861 22.217
Number of TS in the path = 6
Number of cycles = 6
Elapsed time= 29.51
OPTIM> # of energy calls= 0 time= 0.00 %= 0.0
OPTIM> # of energy+gradient calls= 3660 time= 1.65 %= 5.6
OPTIM> # of energy+gradient+Hessian calls= 18 time= 0.07 %= 0.2