OPTIM version 24528, 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 31
keywords> Multiple jobs will be run, reading additional starting coordinates from file min1.xyz
keywords> reading additional finish coordinates from file min2.xyz
keyword> Distance tolerance for distinguising atoms in the same orbit= 0.00100
keyword> Number of groups of permutable atoms= 1
fetchz> LBFGS minimization, maximum steps= 5000
fetchz> Coordinates of second point read from file finish
fetchz> 93 Cartesian coordinates will be optimised for 31 Lennard-Jones+Axilrod-Teller atoms
fetchz> Axilrod-Teller Z*= 0.00000000
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> 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= 5000
fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-09
fetchz> Number of updates in LBFGS= 10
fetchz> Number of updates in mind= 4
fetchz> Number of updates in neb= 4
fetchz> Initial guess for diagonal elements in LBFGS= 0.1000
fetchz> Maximum step size in LBFGS energy minimization= 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:
1.19595 1.35459 1.53882 39.12083 44.44126 50.33620
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -132.6588434 RMS force= 0.8258083323E-06
OPTIM> Final energy = -132.6189568 RMS force= 0.9070191769E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 500 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 2.7446
decide> The unconnected minima in the chain and their distances are:
2 2.74 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 500-iteration DNEB run for minima 1_S and 2_F using 50 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 57.91816136
Double-ended search iterations= 500 RMS= 0.3844 Dev= 10.29% S= 7.24 time= 0.75
Following 5 images are candidates for TS: 12 19 23 29 43
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 9
DNEB run yielded 5 true transition state(s) time= 0.14
isnewts> transition state is the same as number 2 energy= -130.0955911400
tryconnect> Try the path again for ts 4 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 1 ...
Plus side of path: 172 steps. Energy= -132.4160121 time= 0.06
Minus side of path: 111 steps. Energy= -131.0520326 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.4160121 1.5947 -130.8212929 0.23074 -131.0520326 3.927 1.670 2.659 11.657
*NEW* (Placed in 3) *NEW* (Placed in 4)
Connection established between members of the U set.
>>>>> Path run for ts 2 ...
Plus side of path: 124 steps. Energy= -130.6223652 time= 0.04
Minus side of path: 168 steps. Energy= -131.0520326 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.6223652 0.52677 -130.0955911 0.95644 -131.0520326 3.354 1.269 5.880 5.272
*NEW* (Placed in 5) Known (#4)
Connection established between members of the U set.
>>>>> Path run for ts 3 ...
Plus side of path: 126 steps. Energy= -130.6223652 time= 0.04
Minus side of path: 93 steps. Energy= -130.6268524 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.6223652 0.11671E-01 -130.6106945 0.16158E-01 -130.6268524 0.698 0.518 2.629 11.791
Known (#5) *NEW* (Placed in 6)
Connection established between members of the U set.
>>>>> Path run for ts 4 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 127 steps. Energy= -130.6223652 time= 0.04
Minus side of path: 179 steps. Energy= -131.0520326 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.6223652 0.52677 -130.0955911 0.95644 -131.0520326 3.613 1.269 5.936 5.222
Known (#5) Known (#4)
Connection established between members of the U set.
>>>>> Path run for ts 5 ...
Plus side of path: 136 steps. Energy= -132.6189568 time= 0.05
Minus side of path: 180 steps. Energy= -131.9050885 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.6189568 1.1873 -131.4316824 0.47341 -131.9050885 4.118 1.580 3.215 9.641
Known (#2) *NEW* (Placed in 7)
Unconnected minimum 7 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 2.4115
decide> The unconnected minima in the chain and their distances are:
7 2.41 1
tryconnect> 600-iteration DNEB run for minima 1_S and 7_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 3.768894829
Double-ended search iterations= 174 RMS= 0.0247 Dev= 9.75% S= 5.65 time= 0.16
Following 5 images are candidates for TS: 1 7 13 19 28
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 5 true transition state(s) time= 0.09
>>>>> Path run for ts 6 ...
Plus side of path: 97 steps. Energy= -132.6588434 time= 0.03
Minus side of path: 108 steps. Energy= -133.1046204 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.6588434 0.64611E-01 -132.5942327 0.51039 -133.1046204 1.716 0.990 4.999 6.201
Known (#1) *NEW* (Placed in 8)
Unconnected minimum 8 found its way to S set.
>>>>> Path run for ts 7 ...
Plus side of path: 125 steps. Energy= -133.1046204 time= 0.04
Minus side of path: 157 steps. Energy= -133.1046204 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-133.1046204 1.3973 -131.7073299 1.3973 -133.1046204 4.641 1.423 14.035 2.209
Known (#8) Known (#8)
Alternative path found between members of the S set.
>>>>> Path run for ts 8 ...
Plus side of path: 167 steps. Energy= -133.1046204 time= 0.06
Minus side of path: 127 steps. Energy= -132.0502943 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-133.1046204 1.3410 -131.7636660 0.28663 -132.0502943 3.923 1.501 2.754 11.255
Known (#8) *NEW* (Placed in 9)
Unconnected minimum 9 found its way to S set.
>>>>> Path run for ts 9 ...
Plus side of path: 114 steps. Energy= -132.2184027 time= 0.04
Minus side of path: 137 steps. Energy= -132.0819220 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.2184027 0.39441 -131.8239939 0.25793 -132.0819220 2.433 1.235 1.416 21.893
*NEW* (Placed in 10) *NEW* (Placed in 11)
Connection established between members of the U set.
>>>>> Path run for ts 10 ...
Plus side of path: 109 steps. Energy= -132.2184027 time= 0.04
Minus side of path: 158 steps. Energy= -131.9050885 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.2184027 0.58073 -131.6376685 0.26742 -131.9050885 1.906 1.073 2.669 11.614
Known (#10) Known (#7)
Unconnected minimum 10 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 6 steps with 1 missing connections, weight= 0.65121
decide> The unconnected minima in the chain and their distances are:
11 0.65 9
tryconnect> 260-iteration DNEB run for minima 9_S and 11_F using 13 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 8.227024748
Double-ended search iterations= 21 RMS= 0.0210 Dev= 5.19% S= 0.74 time= 0.01
Following 1 images are candidates for TS: 6
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 11 ...
Plus side of path: 105 steps. Energy= -132.0502943 time= 0.04
Minus side of path: 97 steps. Energy= -132.0819220 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.0502943 0.47136E-01 -132.0031584 0.78764E-01 -132.0819220 1.130 0.651 3.792 8.176
Known (#9) Known (#11)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
6 -132.6588434 0.64611E-01 -132.5942327 0.51039 -133.1046204 1.716 0.990 4.999 6.201
8 -133.1046204 1.3410 -131.7636660 0.28663 -132.0502943 3.923 1.501 2.754 11.255
11 -132.0502943 0.47136E-01 -132.0031584 0.78764E-01 -132.0819220 1.130 0.651 3.792 8.176
9 -132.0819220 0.25793 -131.8239939 0.39441 -132.2184027 2.433 1.235 1.416 21.893
10 -132.2184027 0.58073 -131.6376685 0.26742 -131.9050885 1.906 1.073 2.669 11.614
5 -131.9050885 0.47341 -131.4316824 1.1873 -132.6189568 4.118 1.580 3.215 9.641
Number of TS in the path = 6
Number of cycles = 3
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.19595 1.35459 1.53882 39.12083 44.44126 50.33620
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -132.6588434 RMS force= 0.8258083325E-06
OPTIM> Final energy = -132.6189568 RMS force= 0.9070191769E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.1318784602E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 13 images and 260 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 2.7446
decide> The unconnected minima in the chain and their distances are:
2 2.74 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 260-iteration DNEB run for minima 1_S and 2_F using 13 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 7.462153966
Double-ended search iterations= 260 RMS= 0.1842 Dev= 9.05% S= 6.49 time= 0.10
Following 3 images are candidates for TS: 5 8 12
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 10
DNEB run yielded 3 true transition state(s) time= 0.09
>>>>> Path run for ts 1 ...
Plus side of path: 117 steps. Energy= -130.6223652 time= 0.04
Minus side of path: 164 steps. Energy= -131.0520326 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.6223652 0.52677 -130.0955911 0.95644 -131.0520326 3.350 1.269 5.909 5.246
*NEW* (Placed in 3) *NEW* (Placed in 4)
Connection established between members of the U set.
>>>>> Path run for ts 2 ...
Plus side of path: 125 steps. Energy= -131.0520326 time= 0.04
Minus side of path: 96 steps. Energy= -131.2138409 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.0520326 0.22038 -130.8316514 0.38219 -131.2138409 2.331 1.152 3.378 9.177
Known (#4) *NEW* (Placed in 5)
Connection established between members of the U set.
>>>>> Path run for ts 3 ...
Plus side of path: 136 steps. Energy= -132.6189568 time= 0.05
Minus side of path: 184 steps. Energy= -131.9050885 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.6189568 1.1873 -131.4316824 0.47341 -131.9050885 4.071 1.580 3.215 9.641
Known (#2) *NEW* (Placed in 6)
Unconnected minimum 6 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 2.4115
decide> The unconnected minima in the chain and their distances are:
6 2.41 1
tryconnect> 600-iteration DNEB run for minima 1_S and 6_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 3.957339570
Double-ended search iterations= 148 RMS= 0.0249 Dev= 9.20% S= 5.56 time= 0.13
Following 5 images are candidates for TS: 1 7 13 19 28
Converged to TS (number of iterations): 3
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 5 true transition state(s) time= 0.09
>>>>> Path run for ts 4 ...
Plus side of path: 99 steps. Energy= -132.6588434 time= 0.03
Minus side of path: 116 steps. Energy= -133.1046204 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.6588434 0.64611E-01 -132.5942327 0.51039 -133.1046204 1.862 0.990 4.996 6.205
Known (#1) *NEW* (Placed in 7)
Unconnected minimum 7 found its way to S set.
>>>>> Path run for ts 5 ...
Plus side of path: 127 steps. Energy= -133.1046204 time= 0.04
Minus side of path: 149 steps. Energy= -133.1046204 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-133.1046204 1.3973 -131.7073299 1.3973 -133.1046204 4.565 1.423 14.035 2.209
Known (#7) Known (#7)
Alternative path found between members of the S set.
>>>>> Path run for ts 6 ...
Plus side of path: 159 steps. Energy= -133.1046204 time= 0.05
Minus side of path: 126 steps. Energy= -132.0502943 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-133.1046204 1.3410 -131.7636660 0.28663 -132.0502943 3.810 1.501 2.753 11.259
Known (#7) *NEW* (Placed in 8)
Unconnected minimum 8 found its way to S set.
>>>>> Path run for ts 7 ...
Plus side of path: 114 steps. Energy= -132.2184027 time= 0.04
Minus side of path: 131 steps. Energy= -132.0819220 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.2184027 0.39441 -131.8239939 0.25793 -132.0819220 2.445 1.235 1.416 21.894
*NEW* (Placed in 9) *NEW* (Placed in 10)
Connection established between members of the U set.
>>>>> Path run for ts 8 ...
Plus side of path: 109 steps. Energy= -132.2184027 time= 0.04
Minus side of path: 158 steps. Energy= -131.9050885 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.2184027 0.58073 -131.6376685 0.26742 -131.9050885 1.907 1.073 2.669 11.614
Known (#9) Known (#6)
Unconnected minimum 9 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 6 steps with 1 missing connections, weight= 0.65121
decide> The unconnected minima in the chain and their distances are:
10 0.65 8
tryconnect> 260-iteration DNEB run for minima 8_S and 10_F using 13 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 8.227024748
Double-ended search iterations= 21 RMS= 0.0199 Dev= 5.23% S= 0.74 time= 0.01
Following 1 images are candidates for TS: 6
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 9 ...
Plus side of path: 107 steps. Energy= -132.0502943 time= 0.04
Minus side of path: 96 steps. Energy= -132.0819220 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.0502943 0.47136E-01 -132.0031584 0.78764E-01 -132.0819220 1.130 0.651 3.792 8.176
Known (#8) Known (#10)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
4 -132.6588434 0.64611E-01 -132.5942327 0.51039 -133.1046204 1.862 0.990 4.996 6.205
6 -133.1046204 1.3410 -131.7636660 0.28663 -132.0502943 3.810 1.501 2.753 11.259
9 -132.0502943 0.47136E-01 -132.0031584 0.78764E-01 -132.0819220 1.130 0.651 3.792 8.176
7 -132.0819220 0.25793 -131.8239939 0.39441 -132.2184027 2.445 1.235 1.416 21.894
8 -132.2184027 0.58073 -131.6376685 0.26742 -131.9050885 1.907 1.073 2.669 11.614
3 -131.9050885 0.47341 -131.4316824 1.1873 -132.6189568 4.071 1.580 3.215 9.641
Number of TS in the path = 6
Number of cycles = 3
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.21708 1.24903 1.60152 37.58906 48.19718 49.46262
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -132.6189568 RMS force= 0.9070191769E-06
OPTIM> Final energy = -131.7904375 RMS force= 0.9082538019E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.1246574897E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 13 images and 260 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 2.0575
decide> The unconnected minima in the chain and their distances are:
2 2.06 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 260-iteration DNEB run for minima 1_S and 2_F using 13 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 2.098661666
Double-ended search iterations= 260 RMS= 0.0703 Dev= 6.26% S= 3.61 time= 0.10
Following 1 images are candidates for TS: 7
Converged to TS (number of iterations): 6
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 1 ...
Plus side of path: 108 steps. Energy= -131.4872704 time= 0.04
Minus side of path: 130 steps. Energy= -132.6189568 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4872704 2.0638 -129.4234725 3.1955 -132.6189568 4.986 2.083 3.954 7.840
*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 >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 0.62513
decide> The unconnected minima in the chain and their distances are:
2 0.63 3
tryconnect> 240-iteration DNEB run for minima 2_F and 3_S using 12 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 6.139132535
Double-ended search iterations= 51 RMS= 0.0168 Dev= 1.95% S= 0.80 time= 0.02
Following 1 images are candidates for TS: 10
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 2 ...
Plus side of path: 77 steps. Energy= -131.4872704 time= 0.03
Minus side of path: 140 steps. Energy= -131.7904375 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4872704 0.16124E-01 -131.4711463 0.31929 -131.7904375 1.506 0.625 3.733 8.304
Known (#3) Known (#2)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
1 -132.6189568 3.1955 -129.4234725 2.0638 -131.4872704 4.986 2.083 3.954 7.840
2 -131.4872704 0.16124E-01 -131.4711463 0.31929 -131.7904375 1.506 0.625 3.733 8.304
Number of TS in the path = 2
Number of cycles = 2
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.13215 1.33333 1.56821 38.38766 45.14998 53.17298
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -131.7904375 RMS force= 0.9082538019E-06
OPTIM> Final energy = -131.6129430 RMS force= 0.8654598004E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.1073531965E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 12 images and 240 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 2.7016
decide> The unconnected minima in the chain and their distances are:
2 2.70 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 240-iteration DNEB run for minima 1_S and 2_F using 12 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 8.227024748
Double-ended search iterations= 240 RMS= 0.6499 Dev= 8.55% S= 6.17 time= 0.09
Following 2 images are candidates for TS: 3 8
Converged to TS (number of iterations): 17
Converged to TS (number of iterations): 76
DNEB run yielded 2 true transition state(s) time= 0.38
>>>>> Path run for ts 1 ...
Plus side of path: 176 steps. Energy= -131.7904375 time= 0.06
Minus side of path: 119 steps. Energy= -129.1638578 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.7904375 2.7355 -129.0549671 0.10889 -129.1638578 4.173 1.386 2.665 11.633
Known (#1) *NEW* (Placed in 3)
Unconnected minimum 3 found its way to S set.
>>>>> Path run for ts 2 ...
Plus side of path: 81 steps. Energy= -130.1085812 time= 0.03
Minus side of path: 98 steps. Energy= -130.8321219 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.1085812 1.2003 -128.9082472 1.9239 -130.8321219 3.729 1.487 1.685 18.398
*NEW* (Placed in 4) *NEW* (Placed in 5)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 2.4579
decide> The unconnected minima in the chain and their distances are:
2 2.46 3
tryconnect> 600-iteration DNEB run for minima 2_F and 3_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 21.82874588
Double-ended search iterations= 600 RMS= 0.5659 Dev= 9.05% S= 11.60 time= 0.54
Following 5 images are candidates for TS: 2 9 18 23 30
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 15
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 5
DNEB run yielded 5 true transition state(s) time= 0.16
>>>>> Path run for ts 3 ...
Plus side of path: 103 steps. Energy= -131.6129430 time= 0.03
Minus side of path: 93 steps. Energy= -131.8122040 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6129430 0.12077 -131.4921743 0.32003 -131.8122040 1.328 0.840 3.605 8.599
Known (#2) *NEW* (Placed in 6)
Unconnected minimum 6 found its way to F set.
>>>>> Path run for ts 4 ...
Plus side of path: 124 steps. Energy= -131.7034123 time= 0.04
Minus side of path: 106 steps. Energy= -132.6189568 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.7034123 0.63333 -131.0700827 1.5489 -132.6189568 3.378 1.450 4.141 7.486
*NEW* (Placed in 7) *NEW* (Placed in 8)
Connection established between members of the U set.
>>>>> Path run for ts 5 ...
Plus side of path: 221 steps. Energy= -131.1127047 time= 0.07
Minus side of path: 136 steps. Energy= -130.4668926 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.1127047 2.3748 -128.7379057 1.7290 -130.4668926 8.754 2.201 1.868 16.599
*NEW* (Placed in 9) *NEW* (Placed in 10)
Connection established between members of the U set.
>>>>> Path run for ts 6 ...
Plus side of path: 71 steps. Energy= -133.0609532 time= 0.03
Minus side of path: 96 steps. Energy= -132.2642028 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-133.0609532 2.9059 -130.1550891 2.1091 -132.2642028 4.514 1.800 8.230 3.767
*NEW* (Placed in 11) *NEW* (Placed in 12)
Connection established between members of the U set.
>>>>> Path run for ts 7 ...
Plus side of path: 203 steps. Energy= -131.2165610 time= 0.07
Minus side of path: 116 steps. Energy= -129.1638578 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.2165610 2.1140 -129.1026088 0.61249E-01 -129.1638578 4.203 1.621 2.393 12.952
*NEW* (Placed in 13) Known (#3)
Unconnected minimum 13 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 4 steps with 1 missing connections, weight= 2.3111
decide> The unconnected minima in the chain and their distances are:
6 2.31 13
tryconnect> 600-iteration DNEB run for minima 6_F and 13_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 1.903547996
Double-ended search iterations= 600 RMS= 0.1034 Dev= 14.96% S= 11.01 time= 0.54
Following 5 images are candidates for TS: 7 12 15 22 27
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 5 true transition state(s) time= 0.11
>>>>> Path run for ts 8 ...
Plus side of path: 92 steps. Energy= -130.7975669 time= 0.03
Minus side of path: 166 steps. Energy= -131.6613238 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.7975669 0.79327 -130.0042925 1.6570 -131.6613238 3.252 1.528 6.019 5.151
*NEW* (Placed in 14) *NEW* (Placed in 15)
Connection established between members of the U set.
>>>>> Path run for ts 9 ...
Plus side of path: 157 steps. Energy= -131.6240854 time= 0.05
Minus side of path: 84 steps. Energy= -131.2622736 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6240854 0.36541 -131.2586777 0.35959E-02 -131.2622736 1.757 0.965 3.633 8.532
*NEW* (Placed in 16) *NEW* (Placed in 17)
Connection established between members of the U set.
>>>>> Path run for ts 10 ...
Plus side of path: 184 steps. Energy= -131.9050885 time= 0.06
Minus side of path: 99 steps. Energy= -131.9053971 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.9050885 0.53959 -131.3655029 0.53989 -131.9053971 2.776 1.484 4.676 6.629
*NEW* (Placed in 18) *NEW* (Placed in 19)
Connection established between members of the U set.
>>>>> Path run for ts 11 ...
Plus side of path: 192 steps. Energy= -131.9050885 time= 0.06
Minus side of path: 86 steps. Energy= -132.3460330 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.9050885 1.0977 -130.8074177 1.5386 -132.3460330 5.277 1.627 2.133 14.534
Known (#18) *NEW* (Placed in 20)
Connection established between members of the U set.
>>>>> Path run for ts 12 ...
Plus side of path: 113 steps. Energy= -131.5425621 time= 0.04
Minus side of path: 183 steps. Energy= -131.2165610 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.5425621 1.2947 -130.2478282 0.96873 -131.2165610 3.167 1.460 17.492 1.772
*NEW* (Placed in 21) Known (#13)
Unconnected minimum 21 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 21 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 2.3157
decide> The unconnected minima in the chain and their distances are:
6 2.32 21
tryconnect> 600-iteration DNEB run for minima 6_F and 21_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 4.581115220
Double-ended search iterations= 600 RMS= 0.2010 Dev= 3.88% S= 7.46 time= 0.53
Following 3 images are candidates for TS: 9 18 27
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 9
Converged to TS (number of iterations): 4
DNEB run yielded 3 true transition state(s) time= 0.07
isnewts> transition state is the same as number 8 energy= -130.0042924907
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
isnewts> transition state is the same as number 10 energy= -131.3655029075
tryconnect> Try the path again for ts 2 with pushoff= 0.2000000000E-02
isnewts> transition state is the same as number 11 energy= -130.8074177425
tryconnect> Try the path again for ts 3 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 13 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 100 steps. Energy= -130.7975669 time= 0.03
Minus side of path: 166 steps. Energy= -131.6613238 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.7975669 0.79327 -130.0042925 1.6570 -131.6613238 3.110 1.528 6.045 5.128
Known (#14) Known (#15)
Connection established between members of the U set.
>>>>> Path run for ts 14 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 107 steps. Energy= -131.9053971 time= 0.04
Minus side of path: 192 steps. Energy= -131.9050885 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.9053971 0.53989 -131.3655029 0.53959 -131.9050885 2.993 1.484 4.662 6.649
Known (#19) Known (#18)
Connection established between members of the U set.
>>>>> Path run for ts 15 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 211 steps. Energy= -131.9050885 time= 0.07
Minus side of path: 98 steps. Energy= -132.3460330 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.9050885 1.0977 -130.8074177 1.5386 -132.3460330 5.094 1.628 2.143 14.462
Known (#18) Known (#20)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 21 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 3 steps with 1 missing connections, weight= 2.6019
decide> The unconnected minima in the chain and their distances are:
6 2.60 3
tryconnect> 600-iteration DNEB run for minima 3_S and 6_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 47.64941469
Double-ended search iterations= 600 RMS= 0.5095 Dev= 11.53% S= 8.28 time= 0.53
Following 5 images are candidates for TS: 1 6 9 16 22
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 30
Failed to converge to TS (number of iterations): 201
Converged to TS (number of iterations): 73
DNEB run yielded 4 true transition state(s) time= 1.29
>>>>> Path run for ts 16 ...
Plus side of path: 98 steps. Energy= -129.1638578 time= 0.03
Minus side of path: 104 steps. Energy= -129.7009057 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.1638578 0.96713E-02 -129.1541865 0.54672 -129.7009057 1.406 0.820 2.209 14.034
Known (#3) *NEW* (Placed in 22)
Unconnected minimum 22 found its way to S set.
>>>>> Path run for ts 17 ...
Plus side of path: 109 steps. Energy= -129.7693276 time= 0.04
Minus side of path: 85 steps. Energy= -130.3114578 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.7693276 0.56489 -129.2044425 1.1070 -130.3114578 2.708 1.295 3.112 9.963
*NEW* (Placed in 23) *NEW* (Placed in 24)
Connection established between members of the U set.
>>>>> Path run for ts 18 ...
Plus side of path: 80 steps. Energy= -132.9017850 time= 0.03
Minus side of path: 122 steps. Energy= -131.1517848 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.9017850 3.0644 -129.8373660 1.3144 -131.1517848 5.184 1.861 2.040 15.196
*NEW* (Placed in 25) *NEW* (Placed in 26)
Connection established between members of the U set.
>>>>> Path run for ts 19 ...
Plus side of path: 220 steps. Energy= -132.6749271 time= 0.07
Minus side of path: 110 steps. Energy= -130.7505283 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.6749271 2.5820 -130.0929324 0.65760 -130.7505283 6.556 1.637 4.089 7.581
*NEW* (Placed in 27) *NEW* (Placed in 28)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 28 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 4 steps with 1 missing connections, weight= 2.6133
decide> The unconnected minima in the chain and their distances are:
2 2.61 21
tryconnect> 600-iteration DNEB run for minima 2_F and 21_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 205.9380245
Double-ended search iterations= 600 RMS= 0.6152 Dev= 1.97% S= 5.12 time= 0.53
Following 2 images are candidates for TS: 6 18
Converged to TS (number of iterations): 21
Converged to TS (number of iterations): 45
DNEB run yielded 2 true transition state(s) time= 0.27
>>>>> Path run for ts 20 ...
Plus side of path: 153 steps. Energy= -131.6673986 time= 0.05
Minus side of path: 129 steps. Energy= -131.0888271 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6673986 1.6175 -130.0498803 1.0389 -131.0888271 5.556 1.808 2.455 12.630
*NEW* (Placed in 29) *NEW* (Placed in 30)
Connection established between members of the U set.
>>>>> Path run for ts 21 ...
Plus side of path: 127 steps. Energy= -131.3719074 time= 0.04
Minus side of path: 192 steps. Energy= -132.6588434 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.3719074 1.1338 -130.2381158 2.4207 -132.6588434 6.429 2.685 1.854 16.719
*NEW* (Placed in 31) *NEW* (Placed in 32)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 32 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 3 steps with 1 missing connections, weight= 2.6565
decide> The unconnected minima in the chain and their distances are:
2 2.66 22
tryconnect> 600-iteration DNEB run for minima 2_F and 22_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 12.15506250
Double-ended search iterations= 600 RMS= 0.4243 Dev= 7.80% S= 12.35 time= 0.54
Following 7 images are candidates for TS: 2 8 11 16 21 23 28
Converged to TS (number of iterations): 9
Converged to TS (number of iterations): 12
Converged to TS (number of iterations): 10
Converged to TS (number of iterations): 37
Converged to TS (number of iterations): 27
Converged to TS (number of iterations): 19
Converged to TS (number of iterations): 38
DNEB run yielded 7 true transition state(s) time= 0.62
>>>>> Path run for ts 22 ...
Plus side of path: 110 steps. Energy= -132.0104631 time= 0.04
Minus side of path: 157 steps. Energy= -132.6588434 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.0104631 0.27091 -131.7395521 0.91929 -132.6588434 2.310 1.062 7.721 4.015
*NEW* (Placed in 33) Known (#32)
Connection established between members of the U set.
>>>>> Path run for ts 23 ...
Plus side of path: 102 steps. Energy= -131.8788210 time= 0.04
Minus side of path: 242 steps. Energy= -133.1046204 time= 0.07
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.8788210 1.0971 -130.7817232 2.3229 -133.1046204 6.183 1.649 7.232 4.287
*NEW* (Placed in 34) *NEW* (Placed in 35)
Connection established between members of the U set.
>>>>> Path run for ts 24 ...
Plus side of path: 147 steps. Energy= -131.6198018 time= 0.05
Minus side of path: 188 steps. Energy= -130.3988974 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6198018 1.2777 -130.3420604 0.56837E-01 -130.3988974 3.085 1.451 3.619 8.566
*NEW* (Placed in 36) *NEW* (Placed in 37)
Connection established between members of the U set.
>>>>> Path run for ts 25 ...
Plus side of path: 120 steps. Energy= -132.4397056 time= 0.04
Minus side of path: 195 steps. Energy= -130.8936594 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.4397056 2.5535 -129.8861664 1.0075 -130.8936594 6.404 2.003 1.769 17.525
*NEW* (Placed in 38) *NEW* (Placed in 39)
Connection established between members of the U set.
>>>>> Path run for ts 26 ...
Plus side of path: 97 steps. Energy= -132.4397056 time= 0.03
Minus side of path: 106 steps. Energy= -131.1859795 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.4397056 1.7717 -130.6680361 0.51794 -131.1859795 4.056 1.599 3.191 9.716
Known (#38) *NEW* (Placed in 40)
Connection established between members of the U set.
>>>>> Path run for ts 27 ...
Plus side of path: 134 steps. Energy= -131.5944263 time= 0.04
Minus side of path: 102 steps. Energy= -132.4397056 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.5944263 1.5098 -130.0846712 2.3550 -132.4397056 5.637 2.270 2.649 11.703
*NEW* (Placed in 41) Known (#38)
Connection established between members of the U set.
>>>>> Path run for ts 28 ...
Plus side of path: 111 steps. Energy= -129.1638578 time= 0.04
Minus side of path: 251 steps. Energy= -131.6741763 time= 0.08
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.1638578 0.98057E-01 -129.0658007 2.6084 -131.6741763 5.680 2.019 1.760 17.613
Known (#3) *NEW* (Placed in 42)
Unconnected minimum 42 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 42 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 3 steps with 1 missing connections, weight= 2.2959
decide> The unconnected minima in the chain and their distances are:
2 2.30 42
tryconnect> 600-iteration DNEB run for minima 2_F and 42_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 3.100679103
Double-ended search iterations= 554 RMS= 0.0242 Dev= 9.13% S= 8.12 time= 0.49
Following 5 images are candidates for TS: 3 7 13 22 29
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 5
DNEB run yielded 5 true transition state(s) time= 0.09
>>>>> Path run for ts 29 ...
Plus side of path: 97 steps. Energy= -131.7425674 time= 0.03
Minus side of path: 112 steps. Energy= -131.6129430 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.7425674 0.32347 -131.4190984 0.19384 -131.6129430 1.561 1.014 3.179 9.751
*NEW* (Placed in 43) Known (#2)
Unconnected minimum 43 found its way to F set.
>>>>> Path run for ts 30 ...
Plus side of path: 93 steps. Energy= -131.7425674 time= 0.03
Minus side of path: 106 steps. Energy= -131.4270265 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.7425674 0.59318 -131.1493905 0.27764 -131.4270265 1.817 1.070 2.629 11.792
Known (#43) *NEW* (Placed in 44)
Unconnected minimum 44 found its way to F set.
>>>>> Path run for ts 31 ...
Plus side of path: 132 steps. Energy= -130.8703001 time= 0.04
Minus side of path: 115 steps. Energy= -131.9437114 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.8703001 1.4434 -129.4268805 2.5168 -131.9437114 5.020 1.981 2.361 13.129
*NEW* (Placed in 45) *NEW* (Placed in 46)
Connection established between members of the U set.
>>>>> Path run for ts 32 ...
Plus side of path: 87 steps. Energy= -131.2593877 time= 0.03
Minus side of path: 131 steps. Energy= -132.6588434 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.2593877 0.37025 -130.8891412 1.7697 -132.6588434 2.262 1.290 5.382 5.759
*NEW* (Placed in 47) Known (#32)
Connection established between members of the U set.
>>>>> Path run for ts 33 ...
Plus side of path: 144 steps. Energy= -133.1046204 time= 0.05
Minus side of path: 115 steps. Energy= -131.6741763 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-133.1046204 1.5926 -131.5120296 0.16215 -131.6741763 3.649 1.474 4.905 6.321
Known (#35) Known (#42)
Unconnected minimum 35 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 47 minima and 33 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 1.9394
decide> The unconnected minima in the chain and their distances are:
44 1.94 13
tryconnect> 600-iteration DNEB run for minima 13_S and 44_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 7.462153966
Double-ended search iterations= 324 RMS= 0.0248 Dev= 10.52% S= 3.76 time= 0.29
Following 4 images are candidates for TS: 4 11 15 23
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 4 true transition state(s) time= 0.06
>>>>> Path run for ts 34 ...
Plus side of path: 112 steps. Energy= -131.3017989 time= 0.04
Minus side of path: 97 steps. Energy= -131.4657956 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.3017989 0.12284 -131.1789557 0.28684 -131.4657956 1.452 0.696 2.204 14.068
*NEW* (Placed in 48) *NEW* (Placed in 49)
Connection established between members of the U set.
>>>>> Path run for ts 35 ...
Plus side of path: 81 steps. Energy= -130.8532646 time= 0.03
Minus side of path: 108 steps. Energy= -131.4657956 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.8532646 0.11356 -130.7397054 0.72609 -131.4657956 1.898 1.177 2.879 10.769
*NEW* (Placed in 50) Known (#49)
Connection established between members of the U set.
>>>>> Path run for ts 36 ...
Plus side of path: 92 steps. Energy= -130.8532646 time= 0.03
Minus side of path: 141 steps. Energy= -132.2474056 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.8532646 0.34386 -130.5094044 1.7380 -132.2474056 3.512 1.660 2.126 14.579
Known (#50) *NEW* (Placed in 51)
Connection established between members of the U set.
>>>>> Path run for ts 37 ...
Plus side of path: 100 steps. Energy= -131.4270265 time= 0.03
Minus side of path: 152 steps. Energy= -132.2474056 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4270265 0.49619 -130.9308396 1.3166 -132.2474056 3.407 1.589 2.328 13.314
Known (#44) Known (#51)
Unconnected minimum 51 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 51 minima and 37 ts are known >>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 9 steps with 1 missing connections, weight= 0.44345
decide> The unconnected minima in the chain and their distances are:
48 0.44 13
tryconnect> 160-iteration DNEB run for minima 13_S and 48_F using 8 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 9.523809524
Double-ended search iterations= 8 RMS= 0.0204 Dev= 0.54% S= 0.45 time= 0.00
Following 1 images are candidates for TS: 1
Converged to TS (number of iterations): 5
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 38 ...
Plus side of path: 88 steps. Energy= -131.3017989 time= 0.03
Minus side of path: 103 steps. Energy= -131.2165610 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.3017989 0.85292E-01 -131.2165073 0.53693E-04 -131.2165610 0.608 0.443 3.915 7.918
Known (#48) Known (#13)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
1 -131.7904375 2.7355 -129.0549671 0.10889 -129.1638578 4.173 1.386 2.665 11.633
7 -129.1638578 0.61249E-01 -129.1026088 2.1140 -131.2165610 4.203 1.621 2.393 12.952
38 -131.2165610 0.53693E-04 -131.2165073 0.85292E-01 -131.3017989 0.608 0.443 3.915 7.918
34 -131.3017989 0.12284 -131.1789557 0.28684 -131.4657956 1.452 0.696 2.204 14.068
35 -131.4657956 0.72609 -130.7397054 0.11356 -130.8532646 1.898 1.177 2.879 10.769
36 -130.8532646 0.34386 -130.5094044 1.7380 -132.2474056 3.512 1.660 2.126 14.579
37 -132.2474056 1.3166 -130.9308396 0.49619 -131.4270265 3.407 1.589 2.328 13.314
30 -131.4270265 0.27764 -131.1493905 0.59318 -131.7425674 1.817 1.070 2.629 11.792
29 -131.7425674 0.32347 -131.4190984 0.19384 -131.6129430 1.561 1.014 3.179 9.751
Number of TS in the path = 9
Number of cycles = 10
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.20979 1.31417 1.54935 38.85489 45.80803 49.76028
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -131.6129430 RMS force= 0.8654598004E-06
OPTIM> Final energy = -131.6205743 RMS force= 0.7536823489E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.2207650590E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 8 images and 160 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 1.4073
decide> The unconnected minima in the chain and their distances are:
2 1.41 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 160-iteration DNEB run for minima 1_S and 2_F using 8 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 5.303213506
Double-ended search iterations= 68 RMS= 0.0221 Dev= 4.88% S= 1.71 time= 0.02
Following 1 images are candidates for TS: 5
Converged to TS (number of iterations): 6
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 1 ...
Plus side of path: 121 steps. Energy= -131.6129430 time= 0.04
Minus side of path: 141 steps. Energy= -131.6205743 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6129430 1.4872 -130.1257519 1.4948 -131.6205743 2.620 1.412 21.014 1.475
Known (#1) Known (#2)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
1 -131.6129430 1.4872 -130.1257519 1.4948 -131.6205743 2.620 1.412 21.014 1.475
Number of TS in the path = 1
Number of cycles = 1
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.20363 1.26898 1.59103 37.83703 47.43932 50.01531
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -131.6205743 RMS force= 0.7536823489E-06
OPTIM> Final energy = -132.4863505 RMS force= 0.8962571603E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.5867753360E-03
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 8 images and 160 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 1.4603
decide> The unconnected minima in the chain and their distances are:
2 1.46 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 160-iteration DNEB run for minima 1_S and 2_F using 8 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 2.953027717
Double-ended search iterations= 125 RMS= 0.0243 Dev= 3.12% S= 2.16 time= 0.03
Following 1 images are candidates for TS: 2
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 1 ...
Plus side of path: 144 steps. Energy= -131.6907277 time= 0.05
Minus side of path: 111 steps. Energy= -131.6205743 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6907277 0.23785 -131.4528728 0.16770 -131.6205743 1.454 0.874 5.713 5.426
*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 >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 1.1318
decide> The unconnected minima in the chain and their distances are:
2 1.13 3
tryconnect> 440-iteration DNEB run for minima 2_F and 3_S using 22 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 6.768393620
Double-ended search iterations= 43 RMS= 0.0177 Dev= 8.01% S= 1.41 time= 0.03
Following 1 images are candidates for TS: 20
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 2 ...
Plus side of path: 124 steps. Energy= -131.6907277 time= 0.04
Minus side of path: 116 steps. Energy= -132.4863505 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6907277 0.11701E-01 -131.6790269 0.80732 -132.4863505 2.173 1.132 6.072 5.105
Known (#3) Known (#2)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
1 -131.6205743 0.16770 -131.4528728 0.23785 -131.6907277 1.454 0.874 5.713 5.426
2 -131.6907277 0.11701E-01 -131.6790269 0.80732 -132.4863505 2.173 1.132 6.072 5.105
Number of TS in the path = 2
Number of cycles = 2
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.19847 1.34773 1.53276 39.27549 44.66765 50.23068
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
OPTIM> Initial energy= -132.4863505 RMS force= 0.8962571603E-06
OPTIM> Final energy = -130.2049331 RMS force= 0.9608485347E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.1009503280E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 22 images and 440 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 2.7874
decide> The unconnected minima in the chain and their distances are:
2 2.79 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 440-iteration DNEB run for minima 1_S and 2_F using 22 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 2.812407350
Double-ended search iterations= 440 RMS= 0.0595 Dev= 11.25% S= 7.29 time= 0.29
Following 2 images are candidates for TS: 5 20
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 4
DNEB run yielded 2 true transition state(s) time= 0.05
>>>>> Path run for ts 1 ...
Plus side of path: 137 steps. Energy= -132.6189568 time= 0.05
Minus side of path: 177 steps. Energy= -131.9050885 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.6189568 1.1873 -131.4316824 0.47341 -131.9050885 4.166 1.580 3.216 9.640
*NEW* (Placed in 3) *NEW* (Placed in 4)
Connection established between members of the U set.
>>>>> Path run for ts 2 ...
Plus side of path: 147 steps. Energy= -131.2963517 time= 0.05
Minus side of path: 102 steps. Energy= -130.2049331 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.2963517 1.7309 -129.5654843 0.63945 -130.2049331 4.817 1.597 11.272 2.750
*NEW* (Placed in 5) Known (#2)
Unconnected minimum 5 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 2.5277
decide> The unconnected minima in the chain and their distances are:
5 2.53 1
tryconnect> 600-iteration DNEB run for minima 1_S and 5_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 19.79931599
Double-ended search iterations= 600 RMS= 0.1521 Dev= 10.20% S= 5.35 time= 0.53
Following 3 images are candidates for TS: 9 18 23
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 3 true transition state(s) time= 0.06
isnewts> transition state is the same as number 1 energy= -131.4316824068
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 3 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 211 steps. Energy= -131.9050885 time= 0.07
Minus side of path: 143 steps. Energy= -132.6189568 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.9050885 0.47341 -131.4316824 1.1873 -132.6189568 3.948 1.580 3.217 9.636
Known (#4) Known (#3)
Connection established between members of the U set.
>>>>> Path run for ts 4 ...
Plus side of path: 124 steps. Energy= -130.1054422 time= 0.04
Minus side of path: 122 steps. Energy= -131.8788210 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.1054422 0.68995 -129.4154962 2.4633 -131.8788210 3.590 1.452 3.201 9.683
*NEW* (Placed in 6) *NEW* (Placed in 7)
Connection established between members of the U set.
>>>>> Path run for ts 5 ...
Plus side of path: 108 steps. Energy= -131.2963517 time= 0.04
Minus side of path: 110 steps. Energy= -130.0987047 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.2963517 1.4052 -129.8911286 0.20758 -130.0987047 2.456 1.381 3.597 8.618
Known (#5) *NEW* (Placed in 8)
Unconnected minimum 8 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 2 missing connections, weight= 1.7497
decide> The unconnected minima in the chain and their distances are:
8 0.26 6 7 1.49 1
tryconnect> 100-iteration DNEB run for minima 6_U and 8_F using 5 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 9.523809524
Double-ended search iterations= 6 RMS= 0.0186 Dev= 0.55% S= 0.26 time= 0.00
Following 1 images are candidates for TS: 3
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 6 ...
Plus side of path: 84 steps. Energy= -130.0987047 time= 0.03
Minus side of path: 95 steps. Energy= -130.1054422 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.0987047 0.37943E-02 -130.0949104 0.10532E-01 -130.1054422 0.408 0.260 5.016 6.180
Known (#8) Known (#6)
Unconnected minimum 6 found its way to F set.
tryconnect> 580-iteration DNEB run for minima 1_S and 7_F using 29 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 19.79931599
Double-ended search iterations= 580 RMS= 0.0390 Dev= 9.26% S= 2.70 time= 0.50
Following 2 images are candidates for TS: 13 22
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 2 true transition state(s) time= 0.03
>>>>> Path run for ts 7 ...
Plus side of path: 143 steps. Energy= -131.4817319 time= 0.05
Minus side of path: 100 steps. Energy= -132.4863505 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4817319 0.19949 -131.2822393 1.2041 -132.4863505 2.359 1.261 8.203 3.779
*NEW* (Placed in 9) Known (#1)
Unconnected minimum 9 found its way to S set.
>>>>> Path run for ts 8 ...
Plus side of path: 170 steps. Energy= -131.4817319 time= 0.05
Minus side of path: 148 steps. Energy= -131.8788210 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4817319 0.17705 -131.3046867 0.57413 -131.8788210 3.172 1.109 6.161 5.032
Known (#9) Known (#7)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
7 -132.4863505 1.2041 -131.2822393 0.19949 -131.4817319 2.359 1.261 8.203 3.779
8 -131.4817319 0.17705 -131.3046867 0.57413 -131.8788210 3.172 1.109 6.161 5.032
4 -131.8788210 2.4633 -129.4154962 0.68995 -130.1054422 3.590 1.452 3.201 9.683
6 -130.1054422 0.10532E-01 -130.0949104 0.37943E-02 -130.0987047 0.408 0.260 5.016 6.180
5 -130.0987047 0.20758 -129.8911286 1.4052 -131.2963517 2.456 1.381 3.597 8.618
2 -131.2963517 1.7309 -129.5654843 0.63945 -130.2049331 4.817 1.597 11.272 2.750
Number of TS in the path = 6
Number of cycles = 3
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.05878 1.25798 1.62209 37.11239 47.85427 56.85765
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -130.2049331 RMS force= 0.9608485347E-06
OPTIM> Final energy = -130.5072829 RMS force= 0.8611648235E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.6674455839E-03
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 29 images and 580 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 2.1184
decide> The unconnected minima in the chain and their distances are:
2 2.12 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 580-iteration DNEB run for minima 1_S and 2_F using 29 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 3.768894829
Double-ended search iterations= 490 RMS= 0.0240 Dev= 6.75% S= 6.30 time= 0.42
Following 3 images are candidates for TS: 4 10 26
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 8
DNEB run yielded 3 true transition state(s) time= 0.07
>>>>> Path run for ts 1 ...
Plus side of path: 110 steps. Energy= -130.2049331 time= 0.04
Minus side of path: 104 steps. Energy= -129.6590235 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.2049331 0.56986 -129.6350710 0.23953E-01 -129.6590235 1.931 0.909 3.459 8.963
Known (#1) *NEW* (Placed in 3)
Unconnected minimum 3 found its way to S set.
>>>>> Path run for ts 2 ...
Plus side of path: 138 steps. Energy= -129.6590235 time= 0.05
Minus side of path: 127 steps. Energy= -129.4208754 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.6590235 0.70126 -128.9577600 0.46312 -129.4208754 2.579 1.426 1.856 16.699
Known (#3) *NEW* (Placed in 4)
Unconnected minimum 4 found its way to S set.
>>>>> Path run for ts 3 ...
Plus side of path: 121 steps. Energy= -131.0864681 time= 0.04
Minus side of path: 121 steps. Energy= -132.6522519 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.0864681 0.81268 -130.2737915 2.3785 -132.6522519 4.094 1.561 11.197 2.769
*NEW* (Placed in 5) *NEW* (Placed in 6)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 3 steps with 1 missing connections, weight= 1.6496
decide> The unconnected minima in the chain and their distances are:
2 1.65 4
tryconnect> 600-iteration DNEB run for minima 2_F and 4_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 11.57625000
Double-ended search iterations= 435 RMS= 0.0239 Dev= 4.29% S= 3.83 time= 0.39
Following 2 images are candidates for TS: 7 29
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 4
DNEB run yielded 2 true transition state(s) time= 0.05
isnewts> transition state is the same as number 3 energy= -130.2737914938
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 4 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 123 steps. Energy= -131.0864681 time= 0.04
Minus side of path: 142 steps. Energy= -132.6522519 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.0864681 0.81268 -130.2737915 2.3785 -132.6522519 4.046 1.561 11.086 2.796
Known (#5) Known (#6)
Connection established between members of the U set.
>>>>> Path run for ts 5 ...
Plus side of path: 103 steps. Energy= -129.4208754 time= 0.04
Minus side of path: 120 steps. Energy= -132.6522519 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.4208754 0.69395E-01 -129.3514804 3.3008 -132.6522519 2.840 1.446 3.568 8.687
Known (#4) Known (#6)
Unconnected minimum 6 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 1.2380
decide> The unconnected minima in the chain and their distances are:
2 1.24 5
tryconnect> 480-iteration DNEB run for minima 2_F and 5_S using 24 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 7.106813301
Double-ended search iterations= 35 RMS= 0.0194 Dev= 5.65% S= 1.41 time= 0.03
Following 1 images are candidates for TS: 8
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 6 ...
Plus side of path: 102 steps. Energy= -131.0864681 time= 0.03
Minus side of path: 141 steps. Energy= -130.5072829 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.0864681 0.71771 -130.3687592 0.13852 -130.5072829 2.405 1.238 2.829 10.960
Known (#5) Known (#2)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
1 -130.2049331 0.56986 -129.6350710 0.23953E-01 -129.6590235 1.931 0.909 3.459 8.963
2 -129.6590235 0.70126 -128.9577600 0.46312 -129.4208754 2.579 1.426 1.856 16.699
5 -129.4208754 0.69395E-01 -129.3514804 3.3008 -132.6522519 2.840 1.446 3.568 8.687
3 -132.6522519 2.3785 -130.2737915 0.81268 -131.0864681 4.094 1.561 11.197 2.769
6 -131.0864681 0.71771 -130.3687592 0.13852 -130.5072829 2.405 1.238 2.829 10.960
Number of TS in the path = 5
Number of cycles = 3
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.09996 1.33813 1.56897 38.36885 44.98800 54.72921
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -130.5072829 RMS force= 0.8611648235E-06
OPTIM> Final energy = -130.2877311 RMS force= 0.8823554212E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.1505733781E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 24 images and 480 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 2.7624
decide> The unconnected minima in the chain and their distances are:
2 2.76 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 480-iteration DNEB run for minima 1_S and 2_F using 24 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 21.82874588
Double-ended search iterations= 480 RMS= 1.7846 Dev= 10.53% S= 7.20 time= 0.34
Following 5 images are candidates for TS: 4 12 17 19 23
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 20
Converged to TS (number of iterations): 13
Converged to TS (number of iterations): 6
DNEB run yielded 5 true transition state(s) time= 0.20
>>>>> Path run for ts 1 ...
Plus side of path: 109 steps. Energy= -130.3474377 time= 0.04
Minus side of path: 118 steps. Energy= -130.5201474 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.3474377 0.47018E-01 -130.3004199 0.21973 -130.5201474 1.306 0.752 4.396 7.052
*NEW* (Placed in 3) *NEW* (Placed in 4)
Connection established between members of the U set.
>>>>> Path run for ts 2 ...
Plus side of path: 224 steps. Energy= -132.6588434 time= 0.07
Minus side of path: 137 steps. Energy= -132.0538170 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.6588434 3.8166 -128.8422469 3.2116 -132.0538170 9.070 2.565 1.543 20.096
*NEW* (Placed in 5) *NEW* (Placed in 6)
Connection established between members of the U set.
>>>>> Path run for ts 3 ...
Plus side of path: 152 steps. Energy= -130.0967372 time= 0.05
Minus side of path: 122 steps. Energy= -131.3215059 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.0967372 0.52406 -129.5726761 1.7488 -131.3215059 3.244 1.597 2.891 10.722
*NEW* (Placed in 7) *NEW* (Placed in 8)
Connection established between members of the U set.
>>>>> Path run for ts 4 ...
Plus side of path: 126 steps. Energy= -130.8759878 time= 0.04
Minus side of path: 121 steps. Energy= -129.6603694 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.8759878 1.3155 -129.5605017 0.99868E-01 -129.6603694 2.735 1.164 2.911 10.649
*NEW* (Placed in 9) *NEW* (Placed in 10)
Connection established between members of the U set.
>>>>> Path run for ts 5 ...
Plus side of path: 152 steps. Energy= -129.6810675 time= 0.05
Minus side of path: 66 steps. Energy= -130.2877311 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.6810675 0.82086 -128.8602113 1.4275 -130.2877311 3.037 1.443 1.637 18.939
*NEW* (Placed in 11) Known (#2)
Unconnected minimum 11 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 2.5226
decide> The unconnected minima in the chain and their distances are:
11 2.52 1
tryconnect> 600-iteration DNEB run for minima 1_S and 11_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 9.070294785
Double-ended search iterations= 600 RMS= 0.0666 Dev= 5.19% S= 5.53 time= 0.53
Following 3 images are candidates for TS: 4 17 30
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 5
DNEB run yielded 3 true transition state(s) time= 0.06
>>>>> Path run for ts 6 ...
Plus side of path: 142 steps. Energy= -130.5072829 time= 0.05
Minus side of path: 108 steps. Energy= -130.4464971 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5072829 0.36307 -130.1442081 0.30229 -130.4464971 2.066 1.059 5.289 5.861
Known (#1) *NEW* (Placed in 12)
Unconnected minimum 12 found its way to S set.
>>>>> Path run for ts 7 ...
Plus side of path: 173 steps. Energy= -129.2467708 time= 0.06
Minus side of path: 160 steps. Energy= -130.4464971 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.2467708 2.3809 -126.8659113 3.5806 -130.4464971 7.364 2.128 1.766 17.550
*NEW* (Placed in 13) Known (#12)
Unconnected minimum 13 found its way to S set.
>>>>> Path run for ts 8 ...
Plus side of path: 122 steps. Energy= -129.6810675 time= 0.04
Minus side of path: 121 steps. Energy= -132.4397056 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.6810675 0.21849E-01 -129.6592185 2.7805 -132.4397056 4.103 1.558 1.900 16.320
Known (#11) *NEW* (Placed in 14)
Unconnected minimum 14 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 4 steps with 1 missing connections, weight= 1.7013
decide> The unconnected minima in the chain and their distances are:
11 1.70 13
tryconnect> 600-iteration DNEB run for minima 11_F and 13_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 32.25099944
Double-ended search iterations= 600 RMS= 0.1386 Dev= 10.72% S= 3.44 time= 0.53
Following 3 images are candidates for TS: 2 13 24
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 3
DNEB run yielded 3 true transition state(s) time= 0.05
isnewts> transition state is the same as number 8 energy= -129.6592184622
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 9 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 138 steps. Energy= -129.6810675 time= 0.05
Minus side of path: 134 steps. Energy= -132.4397056 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.6810675 0.21849E-01 -129.6592185 2.7805 -132.4397056 4.000 1.558 1.900 16.312
Known (#11) Known (#14)
Alternative path found between members of the F set.
>>>>> Path run for ts 10 ...
Plus side of path: 175 steps. Energy= -129.3900392 time= 0.06
Minus side of path: 183 steps. Energy= -130.9160943 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.3900392 0.12561 -129.2644283 1.6517 -130.9160943 4.308 1.766 2.610 11.878
*NEW* (Placed in 15) *NEW* (Placed in 16)
Connection established between members of the U set.
>>>>> Path run for ts 11 ...
Plus side of path: 108 steps. Energy= -129.2467708 time= 0.04
Minus side of path: 124 steps. Energy= -129.3900392 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.2467708 0.30392 -128.9428515 0.44719 -129.3900392 1.734 1.085 7.486 4.141
Known (#13) Known (#15)
Unconnected minimum 15 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 1.2909
decide> The unconnected minima in the chain and their distances are:
11 1.29 15
tryconnect> 500-iteration DNEB run for minima 11_F and 15_S using 25 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 35.55672688
Double-ended search iterations= 500 RMS= 0.0732 Dev= 8.83% S= 2.62 time= 0.37
Following 2 images are candidates for TS: 2 21
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 6
DNEB run yielded 2 true transition state(s) time= 0.04
isnewts> transition state is the same as number 8 energy= -129.6592184622
tryconnect> Will not repeat search for TS 1 same as TS 8
isnewts> transition state is the same as number 10 energy= -129.2644283140
tryconnect> Try the path again for ts 2 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 12 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 173 steps. Energy= -130.9160943 time= 0.06
Minus side of path: 172 steps. Energy= -129.3900392 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.9160943 1.6517 -129.2644283 0.12561 -129.3900392 3.907 1.765 2.609 11.880
Known (#16) Known (#15)
Alternative path found between members of the S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 6 steps with 1 missing connections, weight= 1.3197
decide> The unconnected minima in the chain and their distances are:
11 1.32 16
tryconnect> 520-iteration DNEB run for minima 11_F and 16_S using 26 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 5.568374182
Double-ended search iterations= 60 RMS= 0.0227 Dev= 7.15% S= 1.67 time= 0.05
Following 1 images are candidates for TS: 5
Converged to TS (number of iterations): 35
DNEB run yielded 1 true transition state(s) time= 0.14
isnewts> transition state is the same as number 8 energy= -129.6592184622
tryconnect> Will not repeat search for TS 1 same as TS 8
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 8 steps with 2 missing connections, weight= 1.4140
decide> The unconnected minima in the chain and their distances are:
11 1.04 10 9 0.37 16
tryconnect> 400-iteration DNEB run for minima 10_U and 11_F using 20 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 1.288396211
Double-ended search iterations= 360 RMS= 0.0249 Dev= 8.60% S= 6.65 time= 0.22
Following 5 images are candidates for TS: 1 6 8 15 17
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 6
DNEB run yielded 5 true transition state(s) time= 0.11
isnewts> transition state is the same as number 4 energy= -129.5605017122
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 13 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 124 steps. Energy= -130.8759878 time= 0.04
Minus side of path: 134 steps. Energy= -129.6603694 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.8759878 1.3155 -129.5605017 0.99868E-01 -129.6603694 2.394 1.164 2.927 10.593
Known (#9) Known (#10)
Connection established between members of the U set.
>>>>> Path run for ts 14 ...
Plus side of path: 137 steps. Energy= -130.9393675 time= 0.05
Minus side of path: 108 steps. Energy= -130.9160943 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.9393675 0.32606 -130.6133101 0.30278 -130.9160943 1.839 0.949 8.774 3.533
*NEW* (Placed in 17) Known (#16)
Unconnected minimum 17 found its way to S set.
>>>>> Path run for ts 15 ...
Plus side of path: 155 steps. Energy= -130.9393675 time= 0.05
Minus side of path: 88 steps. Energy= -130.9304946 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.9393675 0.47579 -130.4635776 0.46692 -130.9304946 2.367 1.150 2.736 11.330
Known (#17) *NEW* (Placed in 18)
Unconnected minimum 18 found its way to S set.
>>>>> Path run for ts 16 ...
Plus side of path: 155 steps. Energy= -130.5849982 time= 0.05
Minus side of path: 110 steps. Energy= -129.1884377 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5849982 1.7282 -128.8567956 0.33164 -129.1884377 3.045 1.402 2.089 14.836
*NEW* (Placed in 19) *NEW* (Placed in 20)
Connection established between members of the U set.
>>>>> Path run for ts 17 ...
Plus side of path: 95 steps. Energy= -129.1884377 time= 0.03
Minus side of path: 159 steps. Energy= -129.6810675 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.1884377 0.14675 -129.0416877 0.63938 -129.6810675 1.958 1.041 8.429 3.678
Known (#20) Known (#11)
Unconnected minimum 20 found its way to F set.
tryconnect> 140-iteration DNEB run for minima 9_U and 16_S using 7 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 9.523809524
Double-ended search iterations= 9 RMS= 0.0241 Dev= 1.91% S= 0.39 time= 0.00
Following 1 images are candidates for TS: 2
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 18 ...
Plus side of path: 103 steps. Energy= -130.9160943 time= 0.03
Minus side of path: 81 steps. Energy= -130.8759878 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.9160943 0.49994E-01 -130.8660999 0.98879E-02 -130.8759878 0.551 0.375 7.420 4.178
Known (#16) Known (#9)
Unconnected minimum 9 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 10 steps with 1 missing connections, weight= 0.60977
decide> The unconnected minima in the chain and their distances are:
19 0.61 18
tryconnect> 240-iteration DNEB run for minima 18_S and 19_F using 12 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 8.227024748
Double-ended search iterations= 22 RMS= 0.0245 Dev= 6.68% S= 0.70 time= 0.01
Following 1 images are candidates for TS: 11
Converged to TS (number of iterations): 3
DNEB run yielded 1 true transition state(s) time= 0.01
>>>>> Path run for ts 19 ...
Plus side of path: 84 steps. Energy= -130.5849982 time= 0.03
Minus side of path: 87 steps. Energy= -130.9304946 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5849982 0.54719E-02 -130.5795263 0.35097 -130.9304946 1.033 0.610 2.404 12.894
Known (#19) Known (#18)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
6 -130.5072829 0.36307 -130.1442081 0.30229 -130.4464971 2.066 1.059 5.289 5.861
7 -130.4464971 3.5806 -126.8659113 2.3809 -129.2467708 7.364 2.128 1.766 17.550
11 -129.2467708 0.30392 -128.9428515 0.44719 -129.3900392 1.734 1.085 7.486 4.141
10 -129.3900392 0.12561 -129.2644283 1.6517 -130.9160943 4.308 1.766 2.610 11.878
14 -130.9160943 0.30278 -130.6133101 0.32606 -130.9393675 1.839 0.949 8.774 3.533
15 -130.9393675 0.47579 -130.4635776 0.46692 -130.9304946 2.367 1.150 2.736 11.330
19 -130.9304946 0.35097 -130.5795263 0.54719E-02 -130.5849982 1.033 0.610 2.404 12.894
16 -130.5849982 1.7282 -128.8567956 0.33164 -129.1884377 3.045 1.402 2.089 14.836
17 -129.1884377 0.14675 -129.0416877 0.63938 -129.6810675 1.958 1.041 8.429 3.678
5 -129.6810675 0.82086 -128.8602113 1.4275 -130.2877311 3.037 1.443 1.637 18.939
Number of TS in the path = 10
Number of cycles = 7
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.22384 1.34007 1.42331 42.29556 44.92284 49.18917
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -130.2877311 RMS force= 0.8823554212E-06
OPTIM> Final energy = -131.0655336 RMS force= 0.8993628964E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.2423112939E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 12 images and 240 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 1.6256
decide> The unconnected minima in the chain and their distances are:
2 1.63 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 240-iteration DNEB run for minima 1_S and 2_F using 12 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 6.768393620
Double-ended search iterations= 40 RMS= 0.0243 Dev= 1.04% S= 2.08 time= 0.01
Following 1 images are candidates for TS: 4
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 1 ...
Plus side of path: 71 steps. Energy= -130.2877311 time= 0.03
Minus side of path: 108 steps. Energy= -131.0655336 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.2877311 0.83873 -129.4490003 1.6165 -131.0655336 3.558 1.626 3.320 9.338
Known (#1) Known (#2)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
1 -130.2877311 0.83873 -129.4490003 1.6165 -131.0655336 3.558 1.626 3.320 9.338
Number of TS in the path = 1
Number of cycles = 1
OPTIM> Start coordinates overwritten from file min1.xyz
OPTIM> Finish coordinates overwritten from file min2.xyz
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
1.27609 1.36772 1.39589 43.12638 44.01471 47.17508
symmetry> The full molecular point group is C1 .
symmetry> The largest Abelian subgroup of the full molecular point group is C1 .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 1
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -131.0655336 RMS force= 0.8993628964E-06
OPTIM> Final energy = -129.8180912 RMS force= 0.7791016134E-06
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 10.00000000 10.00000000 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 0.025
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 = 0.1173377674E-02
KeyTau> Using Henkelman and Jonsson's improved tangent
KeyConnect> Using 12 images and 240 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 2.8224
decide> The unconnected minima in the chain and their distances are:
2 2.82 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 240-iteration DNEB run for minima 1_S and 2_F using 12 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 9.070294785
Double-ended search iterations= 240 RMS= 0.1440 Dev= 10.43% S= 5.79 time= 0.09
Following 3 images are candidates for TS: 2 7 11
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 9
Converged to TS (number of iterations): 4
DNEB run yielded 3 true transition state(s) time= 0.09
>>>>> Path run for ts 1 ...
Plus side of path: 103 steps. Energy= -131.0655336 time= 0.04
Minus side of path: 89 steps. Energy= -131.6173265 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.0655336 0.39140 -130.6741338 0.94319 -131.6173265 2.439 1.222 4.340 7.143
Known (#1) *NEW* (Placed in 3)
Unconnected minimum 3 found its way to S set.
>>>>> Path run for ts 2 ...
Plus side of path: 131 steps. Energy= -130.4449899 time= 0.04
Minus side of path: 104 steps. Energy= -129.2467602 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.4449899 1.3390 -129.1060140 0.14075 -129.2467602 2.811 1.158 3.250 9.539
*NEW* (Placed in 4) *NEW* (Placed in 5)
Connection established between members of the U set.
>>>>> Path run for ts 3 ...
Plus side of path: 132 steps. Energy= -130.5139793 time= 0.04
Minus side of path: 148 steps. Energy= -131.0000717 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5139793 1.4606 -129.0533781 1.9467 -131.0000717 6.796 1.799 1.822 17.011
*NEW* (Placed in 6) *NEW* (Placed in 7)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 2.7275
decide> The unconnected minima in the chain and their distances are:
2 2.73 3
tryconnect> 600-iteration DNEB run for minima 2_F and 3_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 16.28894627
Double-ended search iterations= 600 RMS= 0.1343 Dev= 5.95% S= 7.82 time= 0.53
Following 5 images are candidates for TS: 4 9 17 21 26
Converged to TS (number of iterations): 28
Converged to TS (number of iterations): 52
Converged to TS (number of iterations): 11
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 5
DNEB run yielded 5 true transition state(s) time= 0.41
>>>>> Path run for ts 4 ...
Plus side of path: 164 steps. Energy= -129.6540231 time= 0.05
Minus side of path: 90 steps. Energy= -129.4391973 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.6540231 0.36760 -129.2864201 0.15278 -129.4391973 2.504 0.900 1.954 15.865
*NEW* (Placed in 8) *NEW* (Placed in 9)
Connection established between members of the U set.
>>>>> Path run for ts 5 ...
Plus side of path: 214 steps. Energy= -131.9437114 time= 0.07
Minus side of path: 120 steps. Energy= -129.9742006 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.9437114 2.8447 -129.0989944 0.87521 -129.9742006 7.971 2.660 2.012 15.405
*NEW* (Placed in 10) *NEW* (Placed in 11)
Connection established between members of the U set.
>>>>> Path run for ts 6 ...
Plus side of path: 80 steps. Energy= -128.5507566 time= 0.03
Minus side of path: 133 steps. Energy= -130.0296379 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-128.5507566 1.6177 -126.9330765 3.0966 -130.0296379 5.588 1.666 2.023 15.328
*NEW* (Placed in 12) *NEW* (Placed in 13)
Connection established between members of the U set.
>>>>> Path run for ts 7 ...
Plus side of path: 64 steps. Energy= -130.8524363 time= 0.02
Minus side of path: 71 steps. Energy= -128.5507566 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.8524363 2.7608 -128.0916369 0.45912 -128.5507566 2.692 1.245 5.459 5.679
*NEW* (Placed in 14) Known (#12)
Connection established between members of the U set.
>>>>> Path run for ts 8 ...
Plus side of path: 55 steps. Energy= -130.7751326 time= 0.02
Minus side of path: 93 steps. Energy= -130.4301965 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.7751326 0.93779 -129.8373380 0.59286 -130.4301965 2.064 1.014 2.468 12.562
*NEW* (Placed in 15) *NEW* (Placed in 16)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 16 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 4 steps with 2 missing connections, weight= 3.1507
decide> The unconnected minima in the chain and their distances are:
2 0.69 8 9 2.47 3
tryconnect> 260-iteration DNEB run for minima 2_F and 8_U using 13 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 5.050679530
Double-ended search iterations= 260 RMS= 0.3974 Dev= 7.31% S= 6.62 time= 0.10
Following 4 images are candidates for TS: 1 5 10 12
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 13
Converged to TS (number of iterations): 10
Converged to TS (number of iterations): 5
DNEB run yielded 4 true transition state(s) time= 0.14
>>>>> Path run for ts 9 ...
Plus side of path: 235 steps. Energy= -131.8676062 time= 0.08
Minus side of path: 88 steps. Energy= -129.8180912 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.8676062 2.6035 -129.2640742 0.55402 -129.8180912 5.789 1.690 3.004 10.318
*NEW* (Placed in 17) Known (#2)
Unconnected minimum 17 found its way to F set.
>>>>> Path run for ts 10 ...
Plus side of path: 194 steps. Energy= -131.0142225 time= 0.06
Minus side of path: 77 steps. Energy= -130.7005049 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.0142225 0.50508 -130.5091424 0.19136 -130.7005049 1.817 1.189 2.529 12.260
*NEW* (Placed in 18) *NEW* (Placed in 19)
Connection established between members of the U set.
>>>>> Path run for ts 11 ...
Plus side of path: 153 steps. Energy= -132.8017573 time= 0.05
Minus side of path: 127 steps. Energy= -130.1474099 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.8017573 3.2313 -129.5705051 0.57690 -130.1474099 4.730 2.090 1.917 16.171
*NEW* (Placed in 20) *NEW* (Placed in 21)
Connection established between members of the U set.
>>>>> Path run for ts 12 ...
Plus side of path: 101 steps. Energy= -129.7701469 time= 0.03
Minus side of path: 88 steps. Energy= -129.8180912 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.7701469 0.34720 -129.4229481 0.39514 -129.8180912 1.675 0.807 12.978 2.389
*NEW* (Placed in 22) Known (#2)
Unconnected minimum 22 found its way to F set.
tryconnect> 600-iteration DNEB run for minima 3_S and 9_U using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 5.568374182
Double-ended search iterations= 600 RMS= 0.1462 Dev= 10.32% S= 9.36 time= 0.53
Following 6 images are candidates for TS: 1 6 9 20 26 29
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 13
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 6 true transition state(s) time= 0.14
isnewts> transition state is the same as number 4 energy= -129.2864201269
tryconnect> Try the path again for ts 6 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 13 ...
Plus side of path: 62 steps. Energy= -131.6173265 time= 0.02
Minus side of path: 67 steps. Energy= -133.5864219 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6173265 0.88722E-01 -131.5286044 2.0578 -133.5864219 1.915 1.103 8.532 3.633
Known (#3) *NEW* (Placed in 23)
Unconnected minimum 23 found its way to S set.
>>>>> Path run for ts 14 ...
Plus side of path: 69 steps. Energy= -133.5864219 time= 0.02
Minus side of path: 103 steps. Energy= -132.0842320 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-133.5864219 1.8112 -131.7751945 0.30904 -132.0842320 2.696 1.342 1.852 16.739
Known (#23) *NEW* (Placed in 24)
Unconnected minimum 24 found its way to S set.
>>>>> Path run for ts 15 ...
Plus side of path: 108 steps. Energy= -131.1916322 time= 0.04
Minus side of path: 94 steps. Energy= -132.0842320 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.1916322 0.29440 -130.8972274 1.1870 -132.0842320 1.847 1.045 2.251 13.771
*NEW* (Placed in 25) Known (#24)
Unconnected minimum 25 found its way to S set.
>>>>> Path run for ts 16 ...
Plus side of path: 195 steps. Energy= -131.5406107 time= 0.06
Minus side of path: 97 steps. Energy= -130.9039852 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.5406107 2.0031 -129.5375342 1.3665 -130.9039852 6.714 1.952 2.882 10.756
*NEW* (Placed in 26) *NEW* (Placed in 27)
Connection established between members of the U set.
>>>>> Path run for ts 17 ...
Plus side of path: 179 steps. Energy= -129.6540231 time= 0.06
Minus side of path: 90 steps. Energy= -129.3765273 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.6540231 0.53068 -129.1233403 0.25319 -129.3765273 2.971 1.205 2.046 15.151
Known (#8) *NEW* (Placed in 28)
Connection established between members of the U set.
>>>>> Path run for ts 18 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 171 steps. Energy= -129.6540231 time= 0.06
Minus side of path: 95 steps. Energy= -129.4391973 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.6540231 0.36760 -129.2864201 0.15278 -129.4391973 2.398 0.900 1.951 15.888
Known (#8) Known (#9)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 28 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 2.4344
decide> The unconnected minima in the chain and their distances are:
22 2.43 1
tryconnect> 600-iteration DNEB run for minima 1_S and 22_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 6.768393620
Double-ended search iterations= 600 RMS= 0.2730 Dev= 6.16% S= 9.12 time= 0.53
Following 5 images are candidates for TS: 5 15 20 24 30
Converged to TS (number of iterations): 11
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 29
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 13
DNEB run yielded 5 true transition state(s) time= 0.26
>>>>> Path run for ts 19 ...
Plus side of path: 231 steps. Energy= -130.1026081 time= 0.07
Minus side of path: 127 steps. Energy= -130.4343240 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.1026081 0.38286E-01 -130.0643226 0.37000 -130.4343240 2.366 1.180 2.489 12.456
*NEW* (Placed in 29) *NEW* (Placed in 30)
Connection established between members of the U set.
>>>>> Path run for ts 20 ...
Plus side of path: 111 steps. Energy= -131.7287439 time= 0.04
Minus side of path: 116 steps. Energy= -131.7895946 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.7287439 1.3703 -130.3584093 1.4312 -131.7895946 3.515 1.259 8.910 3.479
*NEW* (Placed in 31) *NEW* (Placed in 32)
Connection established between members of the U set.
>>>>> Path run for ts 21 ...
Plus side of path: 122 steps. Energy= -131.0175043 time= 0.04
Minus side of path: 109 steps. Energy= -130.4950525 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.0175043 1.3057 -129.7118315 0.78322 -130.4950525 3.829 1.718 1.829 16.949
*NEW* (Placed in 33) *NEW* (Placed in 34)
Connection established between members of the U set.
>>>>> Path run for ts 22 ...
Plus side of path: 109 steps. Energy= -130.4394375 time= 0.04
Minus side of path: 170 steps. Energy= -130.5908565 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.4394375 0.94439 -129.4950434 1.0958 -130.5908565 2.919 1.261 2.172 14.274
*NEW* (Placed in 35) *NEW* (Placed in 36)
Connection established between members of the U set.
>>>>> Path run for ts 23 ...
Plus side of path: 98 steps. Energy= -130.8758183 time= 0.03
Minus side of path: 110 steps. Energy= -130.1474099 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.8758183 1.1137 -129.7620797 0.38533 -130.1474099 3.274 1.409 2.735 11.333
*NEW* (Placed in 37) Known (#21)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 37 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 4 steps with 1 missing connections, weight= 2.4913
decide> The unconnected minima in the chain and their distances are:
2 2.49 24
tryconnect> 600-iteration DNEB run for minima 2_F and 24_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 126.4280826
Double-ended search iterations= 600 RMS= 0.3913 Dev= 4.80% S= 4.43 time= 0.54
Following 2 images are candidates for TS: 4 18
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 43
DNEB run yielded 2 true transition state(s) time= 0.20
>>>>> Path run for ts 24 ...
Plus side of path: 82 steps. Energy= -129.8180912 time= 0.03
Minus side of path: 143 steps. Energy= -130.4100536 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.8180912 0.20486 -129.6132324 0.79682 -130.4100536 2.415 0.948 5.517 5.619
Known (#2) *NEW* (Placed in 38)
Unconnected minimum 38 found its way to F set.
>>>>> Path run for ts 25 ...
Plus side of path: 132 steps. Energy= -131.9661520 time= 0.04
Minus side of path: 91 steps. Energy= -131.5737999 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.9661520 0.44195 -131.5242069 0.49593E-01 -131.5737999 1.277 0.698 4.035 7.683
*NEW* (Placed in 39) *NEW* (Placed in 40)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 40 minima and 25 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 2.4341
decide> The unconnected minima in the chain and their distances are:
38 2.43 24
tryconnect> 600-iteration DNEB run for minima 24_S and 38_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 8.227024748
Double-ended search iterations= 600 RMS= 0.0521 Dev= 6.99% S= 5.82 time= 0.53
Following 4 images are candidates for TS: 2 11 21 27
Converged to TS (number of iterations): 4
Failed to converge to TS (number of iterations): 201
Converged to TS (number of iterations): 3
Converged to TS (number of iterations): 4
DNEB run yielded 3 true transition state(s) time= 0.84
isnewts> transition state is the same as number 22 energy= -129.4950433583
tryconnect> Try the path again for ts 3 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 26 ...
Plus side of path: 91 steps. Energy= -132.8632560 time= 0.03
Minus side of path: 115 steps. Energy= -132.2035939 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.8632560 0.87114 -131.9921199 0.21147 -132.2035939 2.747 1.214 7.090 4.372
*NEW* (Placed in 41) *NEW* (Placed in 42)
Connection established between members of the U set.
>>>>> Path run for ts 27 ...
Plus side of path: 184 steps. Energy= -130.5166548 time= 0.06
Minus side of path: 154 steps. Energy= -130.5908565 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5166548 1.0603 -129.4564022 1.1345 -130.5908565 5.214 1.815 1.691 18.331
*NEW* (Placed in 43) Known (#36)
Connection established between members of the U set.
>>>>> Path run for ts 28 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 158 steps. Energy= -130.5908565 time= 0.05
Minus side of path: 107 steps. Energy= -130.4394375 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5908565 1.0958 -129.4950434 0.94439 -130.4394375 3.173 1.261 2.170 14.289
Known (#36) Known (#35)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 43 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 8 steps with 2 missing connections, weight= 2.3910
decide> The unconnected minima in the chain and their distances are:
38 0.37 35 43 2.02 24
tryconnect> 140-iteration DNEB run for minima 35_U and 38_F using 7 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 9.523809524
Double-ended search iterations= 8 RMS= 0.0239 Dev= 1.15% S= 0.38 time= 0.00
Following 1 images are candidates for TS: 5
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.02
>>>>> Path run for ts 29 ...
Plus side of path: 84 steps. Energy= -130.4394375 time= 0.03
Minus side of path: 78 steps. Energy= -130.4100536 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.4394375 0.32858E-01 -130.4065791 0.34745E-02 -130.4100536 0.514 0.371 3.162 9.805
Known (#35) Known (#38)
Unconnected minimum 35 found its way to F set.
tryconnect> 600-iteration DNEB run for minima 24_S and 43_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 6.446089162
Double-ended search iterations= 347 RMS= 0.0232 Dev= 7.73% S= 4.27 time= 0.31
Following 2 images are candidates for TS: 3 17
Converged to TS (number of iterations): 3
Converged to TS (number of iterations): 24
DNEB run yielded 2 true transition state(s) time= 0.11
isnewts> transition state is the same as number 26 energy= -131.9921199304
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 30 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 96 steps. Energy= -132.8632560 time= 0.03
Minus side of path: 119 steps. Energy= -132.2035939 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-132.8632560 0.87114 -131.9921199 0.21147 -132.2035939 2.825 1.214 7.005 4.425
Known (#41) Known (#42)
Connection established between members of the U set.
>>>>> Path run for ts 31 ...
Plus side of path: 137 steps. Energy= -131.5179378 time= 0.05
Minus side of path: 257 steps. Energy= -132.2926831 time= 0.08
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.5179378 1.7386 -129.7793360 2.5133 -132.2926831 6.782 2.261 2.834 10.938
*NEW* (Placed in 44) *NEW* (Placed in 45)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 45 minima and 31 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 2.2630
decide> The unconnected minima in the chain and their distances are:
36 2.26 3
tryconnect> 600-iteration DNEB run for minima 3_S and 36_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 186.7918589
Double-ended search iterations= 600 RMS= 0.6983 Dev= 6.73% S= 5.40 time= 0.53
Following 4 images are candidates for TS: 9 12 18 30
Converged to TS (number of iterations): 17
Converged to TS (number of iterations): 15
Converged to TS (number of iterations): 11
Converged to TS (number of iterations): 5
DNEB run yielded 4 true transition state(s) time= 0.19
>>>>> Path run for ts 32 ...
Plus side of path: 114 steps. Energy= -131.1500586 time= 0.04
Minus side of path: 75 steps. Energy= -130.1637030 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.1500586 1.2497 -129.9003980 0.26330 -130.1637030 2.042 1.052 3.385 9.159
*NEW* (Placed in 46) *NEW* (Placed in 47)
Connection established between members of the U set.
>>>>> Path run for ts 33 ...
Plus side of path: 121 steps. Energy= -130.4489652 time= 0.04
Minus side of path: 133 steps. Energy= -132.1074056 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.4489652 0.44366 -130.0053096 2.1021 -132.1074056 4.254 1.783 1.804 17.183
*NEW* (Placed in 48) *NEW* (Placed in 49)
Connection established between members of the U set.
>>>>> Path run for ts 34 ...
Plus side of path: 125 steps. Energy= -130.1148297 time= 0.04
Minus side of path: 137 steps. Energy= -130.9620608 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.1148297 0.51814 -129.5966927 1.3654 -130.9620608 2.411 1.420 7.043 4.401
*NEW* (Placed in 50) *NEW* (Placed in 51)
Connection established between members of the U set.
>>>>> Path run for ts 35 ...
Plus side of path: 87 steps. Energy= -130.5908565 time= 0.03
Minus side of path: 133 steps. Energy= -131.0195546 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5908565 0.20479E-02 -130.5888086 0.43075 -131.0195546 1.684 1.138 2.510 12.351
Known (#36) *NEW* (Placed in 52)
Unconnected minimum 52 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 52 minima and 35 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 2.1404
decide> The unconnected minima in the chain and their distances are:
52 2.14 1
tryconnect> 600-iteration DNEB run for minima 1_S and 52_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 16.28894627
Double-ended search iterations= 600 RMS= 0.1013 Dev= 8.34% S= 4.81 time= 0.54
Following 2 images are candidates for TS: 3 21
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 5
DNEB run yielded 2 true transition state(s) time= 0.04
>>>>> Path run for ts 36 ...
Plus side of path: 151 steps. Energy= -131.3945595 time= 0.05
Minus side of path: 70 steps. Energy= -131.0655336 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.3945595 0.63985 -130.7547054 0.31083 -131.0655336 2.404 0.964 2.762 11.223
*NEW* (Placed in 53) Known (#1)
Unconnected minimum 53 found its way to S set.
>>>>> Path run for ts 37 ...
Plus side of path: 143 steps. Energy= -130.7271994 time= 0.05
Minus side of path: 160 steps. Energy= -130.9620608 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.7271994 2.0221 -128.7050817 2.2570 -130.9620608 5.545 2.009 2.657 11.666
*NEW* (Placed in 54) Known (#51)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 54 minima and 37 ts are known >>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 2.1109
decide> The unconnected minima in the chain and their distances are:
36 2.11 53
tryconnect> 600-iteration DNEB run for minima 36_F and 53_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 24.06619234
Double-ended search iterations= 600 RMS= 0.0712 Dev= 9.57% S= 4.32 time= 0.53
Following 2 images are candidates for TS: 9 23
Converged to TS (number of iterations): 20
Converged to TS (number of iterations): 6
DNEB run yielded 2 true transition state(s) time= 0.11
>>>>> Path run for ts 38 ...
Plus side of path: 131 steps. Energy= -131.4553439 time= 0.04
Minus side of path: 169 steps. Energy= -130.5908565 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4553439 1.5282 -129.9271185 0.66374 -130.5908565 4.308 1.939 1.905 16.275
*NEW* (Placed in 55) Known (#36)
Unconnected minimum 55 found its way to F set.
>>>>> Path run for ts 39 ...
Plus side of path: 110 steps. Energy= -131.4376417 time= 0.04
Minus side of path: 178 steps. Energy= -132.1912386 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4376417 0.80846 -130.6291862 1.5621 -132.1912386 5.081 2.002 1.647 18.816
*NEW* (Placed in 56) *NEW* (Placed in 57)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 57 minima and 39 ts are known >>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 6 steps with 1 missing connections, weight= 2.2288
decide> The unconnected minima in the chain and their distances are:
52 2.23 53
tryconnect> 600-iteration DNEB run for minima 52_F and 53_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 26.53297705
Double-ended search iterations= 600 RMS= 0.2171 Dev= 9.87% S= 5.42 time= 0.53
Following 2 images are candidates for TS: 14 24
Converged to TS (number of iterations): 18
Converged to TS (number of iterations): 4
DNEB run yielded 2 true transition state(s) time= 0.09
isnewts> transition state is the same as number 38 energy= -129.9271184522
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
isnewts> transition state is the same as number 39 energy= -130.6291862019
tryconnect> Try the path again for ts 2 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 40 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 164 steps. Energy= -130.5908565 time= 0.05
Minus side of path: 138 steps. Energy= -131.4553439 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5908565 0.66374 -129.9271185 1.5282 -131.4553439 4.645 1.939 1.905 16.273
Known (#36) Known (#55)
Alternative path found between members of the F set.
>>>>> Path run for ts 41 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 124 steps. Energy= -131.4376417 time= 0.04
Minus side of path: 169 steps. Energy= -132.1912386 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4376417 0.80846 -130.6291862 1.5621 -132.1912386 5.165 2.002 1.647 18.821
Known (#56) Known (#57)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 57 minima and 41 ts are known >>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 6 steps with 1 missing connections, weight= 2.2468
decide> The unconnected minima in the chain and their distances are:
43 2.25 53
tryconnect> 600-iteration DNEB run for minima 43_F and 53_S using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 39.20129138
Double-ended search iterations= 600 RMS= 0.1968 Dev= 8.79% S= 5.18 time= 0.53
Following 2 images are candidates for TS: 9 17
Converged to TS (number of iterations): 18
Converged to TS (number of iterations): 6
DNEB run yielded 2 true transition state(s) time= 0.10
>>>>> Path run for ts 42 ...
Plus side of path: 141 steps. Energy= -133.0158431 time= 0.05
Minus side of path: 165 steps. Energy= -130.2010885 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-133.0158431 2.9199 -130.0959322 0.10516 -130.2010885 5.822 1.921 1.755 17.661
*NEW* (Placed in 58) *NEW* (Placed in 59)
Connection established between members of the U set.
>>>>> Path run for ts 43 ...
Plus side of path: 85 steps. Energy= -130.6960246 time= 0.03
Minus side of path: 95 steps. Energy= -130.9853301 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.6960246 0.43886 -130.2571646 0.72817 -130.9853301 2.263 1.150 2.642 11.732
*NEW* (Placed in 60) *NEW* (Placed in 61)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 61 minima and 43 ts are known >>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 5 steps with 1 missing connections, weight= 2.3771
decide> The unconnected minima in the chain and their distances are:
43 2.38 1
tryconnect> 600-iteration DNEB run for minima 1_S and 43_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 47.64941469
Double-ended search iterations= 600 RMS= 0.1963 Dev= 3.58% S= 6.07 time= 0.53
Following 3 images are candidates for TS: 7 14 27
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 10
Converged to TS (number of iterations): 8
DNEB run yielded 3 true transition state(s) time= 0.10
>>>>> Path run for ts 44 ...
Plus side of path: 132 steps. Energy= -129.3046292 time= 0.04
Minus side of path: 95 steps. Energy= -131.0655336 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-129.3046292 1.4036 -127.9009876 3.1645 -131.0655336 4.499 1.845 1.816 17.074
*NEW* (Placed in 62) Known (#1)
Unconnected minimum 62 found its way to S set.
>>>>> Path run for ts 45 ...
Plus side of path: 154 steps. Energy= -131.3512714 time= 0.05
Minus side of path: 168 steps. Energy= -131.3305695 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.3512714 3.1194 -128.2319017 3.0987 -131.3305695 9.291 2.990 1.860 16.664
*NEW* (Placed in 63) *NEW* (Placed in 64)
Connection established between members of the U set.
>>>>> Path run for ts 46 ...
Plus side of path: 174 steps. Energy= -130.5166548 time= 0.06
Minus side of path: 119 steps. Energy= -130.9650466 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-130.5166548 0.55563 -129.9610234 1.0040 -130.9650466 3.339 1.421 2.696 11.497
Known (#43) *NEW* (Placed in 65)
Unconnected minimum 65 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 65 minima and 46 ts are known >>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 9 steps with 1 missing connections, weight= 2.1876
decide> The unconnected minima in the chain and their distances are:
65 2.19 24
tryconnect> 600-iteration DNEB run for minima 24_S and 65_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 3.768894829
Double-ended search iterations= 600 RMS= 0.0438 Dev= 3.24% S= 7.29 time= 0.53
Following 6 images are candidates for TS: 3 6 11 16 24 29
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 3
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 4
DNEB run yielded 6 true transition state(s) time= 0.12
>>>>> Path run for ts 47 ...
Plus side of path: 74 steps. Energy= -131.4671833 time= 0.03
Minus side of path: 113 steps. Energy= -132.0842320 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4671833 0.23973 -131.2274515 0.85678 -132.0842320 1.883 1.102 2.797 11.084
*NEW* (Placed in 66) Known (#24)
Unconnected minimum 66 found its way to S set.
>>>>> Path run for ts 48 ...
Plus side of path: 82 steps. Energy= -131.6669528 time= 0.03
Minus side of path: 77 steps. Energy= -131.4671833 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.6669528 0.43159 -131.2353674 0.23182 -131.4671833 1.704 0.927 2.486 12.471
*NEW* (Placed in 67) Known (#66)
Unconnected minimum 67 found its way to S set.
>>>>> Path run for ts 49 ...
Plus side of path: 154 steps. Energy= -131.7610902 time= 0.05
Minus side of path: 89 steps. Energy= -131.6669528 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.7610902 0.66877 -131.0923174 0.57464 -131.6669528 2.775 1.169 3.567 8.691
*NEW* (Placed in 68) Known (#67)
Unconnected minimum 68 found its way to S set.
>>>>> Path run for ts 50 ...
Plus side of path: 72 steps. Energy= -131.4581472 time= 0.03
Minus side of path: 101 steps. Energy= -131.7610902 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4581472 0.73650E-02 -131.4507821 0.31031 -131.7610902 1.173 0.732 3.999 7.751
*NEW* (Placed in 69) Known (#68)
Unconnected minimum 69 found its way to S set.
>>>>> Path run for ts 51 ...
Plus side of path: 129 steps. Energy= -131.3293820 time= 0.04
Minus side of path: 89 steps. Energy= -131.2841467 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.3293820 0.65966E-01 -131.2634159 0.20731E-01 -131.2841467 0.708 0.379 7.062 4.389
*NEW* (Placed in 70) *NEW* (Placed in 71)
Connection established between members of the U set.
>>>>> Path run for ts 52 ...
Plus side of path: 128 steps. Energy= -131.2841467 time= 0.04
Minus side of path: 81 steps. Energy= -130.9650466 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.2841467 0.44167 -130.8424770 0.12257 -130.9650466 2.204 1.100 3.426 9.049
Known (#71) Known (#65)
Unconnected minimum 71 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 71 minima and 52 ts are known >>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 14 steps with 1 missing connections, weight= 1.3350
decide> The unconnected minima in the chain and their distances are:
71 1.33 69
tryconnect> 520-iteration DNEB run for minima 69_S and 71_F using 26 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 13.40095641
Double-ended search iterations= 214 RMS= 0.0246 Dev= 5.20% S= 2.50 time= 0.17
Following 2 images are candidates for TS: 2 25
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 5
DNEB run yielded 2 true transition state(s) time= 0.04
isnewts> transition state is the same as number 50 energy= -131.4507821170
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
isnewts> transition state is the same as number 51 energy= -131.2634159072
tryconnect> Try the path again for ts 2 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 53 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 56 steps. Energy= -131.4581472 time= 0.02
Minus side of path: 92 steps. Energy= -131.7610902 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.4581472 0.73650E-02 -131.4507821 0.31031 -131.7610902 1.247 0.732 3.993 7.763
Known (#69) Known (#68)
Alternative path found between members of the S set.
>>>>> Path run for ts 54 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 124 steps. Energy= -131.3293820 time= 0.04
Minus side of path: 91 steps. Energy= -131.2841467 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.3293820 0.65966E-01 -131.2634159 0.20731E-01 -131.2841467 0.633 0.379 6.985 4.438
Known (#70) Known (#71)
Alternative path found between members of the F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 71 minima and 54 ts are known >>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 15 steps with 1 missing connections, weight= 1.4341
decide> The unconnected minima in the chain and their distances are:
70 1.43 69
tryconnect> 560-iteration DNEB run for minima 69_S and 70_F using 28 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 17.10339358
Double-ended search iterations= 157 RMS= 0.0225 Dev= 8.27% S= 2.45 time= 0.13
Following 3 images are candidates for TS: 2 9 26
Converged to TS (number of iterations): 3
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 3
DNEB run yielded 3 true transition state(s) time= 0.04
isnewts> transition state is the same as number 50 energy= -131.4507821170
tryconnect> Will not repeat search for TS 1 same as TS 50
>>>>> Path run for ts 55 ...
Plus side of path: 94 steps. Energy= -131.7477116 time= 0.03
Minus side of path: 108 steps. Energy= -131.7610902 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.7477116 0.32285E-01 -131.7154269 0.45663E-01 -131.7610902 0.855 0.508 2.055 15.085
*NEW* (Placed in 72) Known (#68)
Unconnected minimum 72 found its way to S set.
>>>>> Path run for ts 56 ...
Plus side of path: 160 steps. Energy= -131.7477116 time= 0.05
Minus side of path: 109 steps. Energy= -131.3293820 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-131.7477116 0.44093 -131.3067859 0.22596E-01 -131.3293820 2.432 1.189 2.466 12.569
Known (#72) Known (#70)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
1 -131.0655336 0.39140 -130.6741338 0.94319 -131.6173265 2.439 1.222 4.340 7.143
13 -131.6173265 0.88722E-01 -131.5286044 2.0578 -133.5864219 1.915 1.103 8.532 3.633
14 -133.5864219 1.8112 -131.7751945 0.30904 -132.0842320 2.696 1.342 1.852 16.739
47 -132.0842320 0.85678 -131.2274515 0.23973 -131.4671833 1.883 1.102 2.797 11.084
48 -131.4671833 0.23182 -131.2353674 0.43159 -131.6669528 1.704 0.927 2.486 12.471
49 -131.6669528 0.57464 -131.0923174 0.66877 -131.7610902 2.775 1.169 3.567 8.691
55 -131.7610902 0.45663E-01 -131.7154269 0.32285E-01 -131.7477116 0.855 0.508 2.055 15.085
56 -131.7477116 0.44093 -131.3067859 0.22596E-01 -131.3293820 2.432 1.189 2.466 12.569
51 -131.3293820 0.65966E-01 -131.2634159 0.20731E-01 -131.2841467 0.708 0.379 7.062 4.389
52 -131.2841467 0.44167 -130.8424770 0.12257 -130.9650466 2.204 1.100 3.426 9.049
46 -130.9650466 1.0040 -129.9610234 0.55563 -130.5166548 3.339 1.421 2.696 11.497
27 -130.5166548 1.0603 -129.4564022 1.1345 -130.5908565 5.214 1.815 1.691 18.331
22 -130.5908565 1.0958 -129.4950434 0.94439 -130.4394375 2.919 1.261 2.172 14.274
29 -130.4394375 0.32858E-01 -130.4065791 0.34745E-02 -130.4100536 0.514 0.371 3.162 9.805
24 -130.4100536 0.79682 -129.6132324 0.20486 -129.8180912 2.415 0.948 5.517 5.619
Number of TS in the path = 15
Number of cycles = 16
OPTIM> End of multijob coordinates
Elapsed time= 56.58
OPTIM> # of energy calls= 0 time= 0.00 %= 0.0
OPTIM> # of energy+gradient calls= 610030 time= 9.04 %= 16.0
OPTIM> # of energy+gradient+Hessian calls= 2481 time= 0.21 %= 0.4