
 OPTIM version 22983, 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    145
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp34.ch.
                 Created on  5/28/12 at 10:32:30 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -390.5175870     RMS force=    0.9703403158E-06
 OPTIM> Final energy  =    -388.4997561     RMS force=    0.9256327552E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 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 0.001
 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
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      81.44262646    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     33381.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.12     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    455 fraction=    0.990000 images=     5 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    480 steps, energy/image=    -360.0063186     RMS=.5945756112     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   45.49     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 455 RMS= 0.1693 Dev= 4.21% S= 45.86 time= 8.43
 Following    3 images are candidates for TS:    2    7   12  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  28.50

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1098 steps. Energy=    -386.7450603       time=       4.25
 Minus side of path:                     929 steps. Energy=    -390.0471823       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.512  23.737   3.877  37.398
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    20   21 from     0.41287E-02 to     0.44299E-02 ref=    0.98366    
 checkperc> Increasing con cutoff atoms    93   95 from     0.69791E-01 to     0.93385E-01 ref=     2.5954    
 checkperc> Increasing con cutoff atoms    93  106 from     0.36111E-01 to     0.37694E-01 ref=     2.4178    
 checkperc> Increasing con cutoff atoms    94   95 from     0.57778E-02 to     0.84644E-02 ref=     1.5266    
 checkperc> Increasing con cutoff atoms    94   96 from     0.30147E-01 to     0.53772E-01 ref=     2.6039    
 checkperc> Increasing con cutoff atoms    94   97 from     0.13666E-01 to     0.26248E-01 ref=     3.6286    
 checkperc> Increasing con cutoff atoms    94   98 from     0.64494E-01 to     0.11841     ref=     3.2699    
 checkperc> Increasing con cutoff atoms    94   99 from     0.34018E-01 to     0.41456E-01 ref=     2.5460    
 checkperc> Increasing con cutoff atoms    94  102 from     0.34864E-01 to     0.53019E-01 ref=     4.8977    
 checkperc> Increasing con cutoff atoms    94  103 from     0.70887E-01 to     0.11885     ref=     4.6102    
 checkperc> Increasing con cutoff atoms    94  104 from     0.59836E-01 to     0.95631E-01 ref=     5.2692    
 checkperc> Increasing con cutoff atoms    94  105 from     0.54442E-01 to     0.64068E-01 ref=     2.5144    
 checkperc> Increasing con cutoff atoms    95   96 from     0.43812E-02 to     0.83407E-02 ref=     1.3704    
 checkperc> Increasing con cutoff atoms    95   97 from     0.44828E-02 to     0.78137E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms    95   98 from     0.20178E-01 to     0.26616E-01 ref=     2.5167    
 checkperc> Increasing con cutoff atoms    95  102 from     0.19714E-01 to     0.20342E-01 ref=     3.4382    
 checkperc> Increasing con cutoff atoms    95  103 from     0.26520E-01 to     0.32719E-01 ref=     3.6579    
 checkperc> Increasing con cutoff atoms    95  104 from     0.27514E-01 to     0.33304E-01 ref=     4.0088    
 checkperc> Increasing con cutoff atoms    96  102 from     0.61388E-02 to     0.94548E-02 ref=     2.4035    
 checkperc> Increasing con cutoff atoms    96  103 from     0.95100E-02 to     0.11442E-01 ref=     2.3385    
 checkperc> Increasing con cutoff atoms    96  104 from     0.11942E-01 to     0.14372E-01 ref=     2.7181    
 checkperc> Increasing con cutoff atoms    97   98 from     0.60271E-02 to     0.61609E-02 ref=     2.3886    
 checkperc> Increasing con cutoff atoms    97  100 from     0.20488E-02 to     0.24008E-02 ref=     1.3369    
 checkperc> Increasing con cutoff atoms   109  118 from     0.52595E-01 to     0.55847E-01 ref=     3.8494    
 checkperc> Increasing con cutoff atoms    15   20 from     0.67267E-02 to     0.71991E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms    15   21 from     0.10009E-01 to     0.10305E-01 ref=     3.1116    
 checkperc> Increasing con cutoff atoms    17   22 from     0.16417E-02 to     0.17335E-02 ref=     1.3713    
 checkperc> Increasing con cutoff atoms    18   21 from     0.17138E-01 to     0.20744E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    21   22 from     0.27715E-01 to     0.29136E-01 ref=     2.6996    
 checkperc> Increasing con cutoff atoms    21   23 from     0.25999E-01 to     0.27923E-01 ref=     4.7110    
 checkperc> Increasing con cutoff atoms    21   24 from     0.29462E-01 to     0.31566E-01 ref=     4.0344    
 checkperc> Increasing con cutoff atoms   109  118 from     0.55847E-01 to     0.58327E-01 ref=     3.8494    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     921 steps. Energy=    -391.1463113       time=       2.24
 Minus side of path:                     798 steps. Energy=    -388.1845071       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1463113  3.2769         -387.8694426 0.31506         -388.1845071  25.550  24.936   6.026  24.061
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    19   20 from     0.40309E-02 to     0.40938E-02 ref=     1.3160    
 checkperc> Increasing con cutoff atoms    19   21 from     0.17851E-01 to     0.17853E-01 ref=     2.0430    
 checkperc> Increasing con cutoff atoms   109  113 from     0.28562E-01 to     0.30214E-01 ref=     2.5642    
 checkperc> Increasing con cutoff atoms   110  112 from     0.40403E-01 to     0.42155E-01 ref=     1.9692    
 checkperc> Increasing con cutoff atoms   116  130 from     0.99179E-01 to     0.15381     ref=     2.5363    
 checkperc> Increasing con cutoff atoms   119  130 from     0.60485E-01 to     0.67100E-01 ref=     2.5279    
 checkperc> Increasing con cutoff atoms   130  131 from     0.26374E-02 to     0.28962E-02 ref=     1.2325    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     6189.4    
 decide> The unconnected minima in the chain and their distances are:
     2        8.20     6     5        9.59     3     3       16.79     1 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   128
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -381.2307606     RMS=2.001812742     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   15.43     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.0709 Dev= 0.85% S= 8.29 time= 0.84
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.06

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     834 steps. Energy=    -388.4997561       time=       2.14
 Minus side of path:                     799 steps. Energy=    -388.1845071       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4997561  1.3476         -387.1522007  1.0323         -388.1845071   9.535   8.197   4.518  32.093
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   136
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     39 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     64 steps, energy/image=    -379.6203857     RMS=1.232487960     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   11.16     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.2363 Dev= 0.81% S= 10.63 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   5.10

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     917 steps. Energy=    -391.1463113       time=       2.30
 Minus side of path:                     901 steps. Energy=    -386.6286818       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1463113  4.9185         -386.2277654 0.40092         -386.6286818  12.146   9.299  22.448   6.459
        Known (#5)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    93  106 from     0.37694E-01 to     0.38622E-01 ref=     2.4178    
 checkperc> Increasing con cutoff atoms    94  102 from     0.53019E-01 to     0.54690E-01 ref=     4.8977    
 checkperc> Increasing con cutoff atoms    94  105 from     0.64068E-01 to     0.69099E-01 ref=     2.5144    
 checkperc> Increasing con cutoff atoms    95   98 from     0.26616E-01 to     0.28450E-01 ref=     2.5167    
 checkperc> Increasing con cutoff atoms    95  100 from     0.10123E-01 to     0.10369E-01 ref=     2.1595    
 checkperc> Increasing con cutoff atoms    95  102 from     0.20342E-01 to     0.25753E-01 ref=     3.4382    
 checkperc> Increasing con cutoff atoms    95  103 from     0.32719E-01 to     0.36689E-01 ref=     3.6579    
 checkperc> Increasing con cutoff atoms    95  104 from     0.33304E-01 to     0.37779E-01 ref=     4.0088    
 checkperc> Increasing con cutoff atoms    97  100 from     0.24008E-02 to     0.24132E-02 ref=     1.3369    
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   109
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    151 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    176 steps, energy/image=    -376.7629531     RMS=1.733582394     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   19.91     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.7424 Dev= 1.80% S= 18.82 time= 1.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   5.95

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     898 steps. Energy=    -388.8511090       time=       2.31
 Minus side of path:                     830 steps. Energy=    -388.7532142       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8511090 0.10148         -388.7496324 0.35818E-02     -388.7532142   0.879   0.857  10.025  14.464
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     9   13 from     0.13584E-01 to     0.13934E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    14   15 from     0.47165E-02 to     0.49961E-02 ref=     1.5256    
 checkperc> Increasing con cutoff atoms    15   17 from     0.36495E-02 to     0.38254E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms   106  107 from     0.26399E-01 to     0.27488E-01 ref=     2.2510    
 checkperc> Increasing con cutoff atoms    14   15 from     0.49961E-02 to     0.50089E-02 ref=     1.5256    
 checkperc> Increasing con cutoff atoms    14   17 from     0.87345E-02 to     0.94927E-02 ref=     3.6231    
 checkperc> Increasing con cutoff atoms    15   17 from     0.38254E-02 to     0.42177E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms    18   21 from     0.20744E-01 to     0.22130E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    20   23 from     0.14971E-01 to     0.14984E-01 ref=     4.0107    
 checkperc> Increasing con cutoff atoms    21   23 from     0.27923E-01 to     0.33997E-01 ref=     4.7110    
 checkperc> Increasing con cutoff atoms    21   24 from     0.31566E-01 to     0.34208E-01 ref=     4.0344    
 checkperc> Increasing con cutoff atoms   106  107 from     0.27488E-01 to     0.27777E-01 ref=     2.2510    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     4815.5    
 decide> The unconnected minima in the chain and their distances are:
     7        0.92     3     3       16.44     8     8        7.10     1 
 

 tryconnect> Interpolation for minima 3_U and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -382.8543146     RMS=.4346001950E-01 images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   1.577     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0317 Dev= 0.87% S= 0.92 time= 0.20
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     781 steps. Energy=    -386.6286818       time=       2.39
 Minus side of path:                     893 steps. Energy=    -386.7450603       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6286818 0.91705E-03     -386.6277648 0.11730         -386.7450603   0.922   0.919  23.067   6.286
        Known (#7)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 3_F and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -343.3871533     RMS=18.97989332     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   23.94     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.1720 Dev= 2.27% S= 19.05 time= 2.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.92
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1111 steps. Energy=    -386.7450603       time=       4.31
 Minus side of path:                     941 steps. Energy=    -390.0471823       time=       3.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.522  23.745   3.863  37.534
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 1_S and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   131
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -384.8707207     RMS=2.145971813     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   14.35     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1534 Dev= 1.85% S= 7.27 time= 0.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     904 steps. Energy=    -388.8511090       time=       2.80
 Minus side of path:                     932 steps. Energy=    -391.0459287       time=       3.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8511090 0.23590         -388.6152098  2.4307         -391.0459287   4.154   3.651  15.688   9.243
        Known (#8)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    14   15 from     0.50089E-02 to     0.50523E-02 ref=     1.5256    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     4631.6    
 decide> The unconnected minima in the chain and their distances are:
     3       16.46     9    10        5.38     1 
 

 tryconnect> Interpolation for minima 3_F and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    100 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    125 steps, energy/image=    -280.4545342     RMS=34.58817389     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      3     9 dist=   24.00     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.1468 Dev= 1.20% S= 18.76 time= 2.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.93
 isnewts> transition state is the same as number        1 energy=     -379.6579590615
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> Interpolation for minima 1_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   142
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -386.1777156     RMS=.1427612280     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   7.139     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0703 Dev= 0.36% S= 5.39 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     957 steps. Energy=    -390.5175870       time=       3.01
 Minus side of path:                     916 steps. Energy=    -391.0459287       time=       3.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5175870 0.29057         -390.2270200 0.81891         -391.0459287   6.073   5.378   2.654  54.628
        Known (#1)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4580.3    
 decide> The unconnected minima in the chain and their distances are:
     3       16.59    10 
 

 tryconnect> Interpolation for minima 3_F and 10_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     93 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    118 steps, energy/image=    -313.7363080     RMS=23.44086653     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   23.61     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.1788 Dev= 2.05% S= 19.41 time= 2.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   7.86

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     953 steps. Energy=    -390.5885242       time=       2.60
 Minus side of path:                     921 steps. Energy=    -387.1839386       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5885242  3.9101         -386.6783964 0.50554         -387.1839386   7.488   3.198  20.070   7.225
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    14   15 from     0.50523E-02 to     0.54618E-02 ref=     1.5256    
 checkperc> Increasing con cutoff atoms    93   95 from     0.93385E-01 to     0.94528E-01 ref=     2.5954    
 checkperc> Increasing con cutoff atoms    94   95 from     0.84644E-02 to     0.93852E-02 ref=     1.5266    
 checkperc> Increasing con cutoff atoms    94   96 from     0.53772E-01 to     0.56274E-01 ref=     2.6039    
 checkperc> Increasing con cutoff atoms    94   97 from     0.26248E-01 to     0.28263E-01 ref=     3.6286    
 checkperc> Increasing con cutoff atoms    94   98 from     0.11841     to     0.12287     ref=     3.2699    
 checkperc> Increasing con cutoff atoms    94  102 from     0.54690E-01 to     0.56096E-01 ref=     4.8977    
 checkperc> Increasing con cutoff atoms    94  103 from     0.11885     to     0.12355     ref=     4.6102    
 checkperc> Increasing con cutoff atoms    94  104 from     0.95631E-01 to     0.99875E-01 ref=     5.2692    
 checkperc> Increasing con cutoff atoms    95   96 from     0.83407E-02 to     0.87842E-02 ref=     1.3704    
 checkperc> Increasing con cutoff atoms    95   97 from     0.78137E-02 to     0.86784E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms    96  102 from     0.94548E-02 to     0.98426E-02 ref=     2.4035    
 checkperc> Increasing con cutoff atoms    96  103 from     0.11442E-01 to     0.11651E-01 ref=     2.3385    
 checkperc> Increasing con cutoff atoms    96  104 from     0.14372E-01 to     0.14852E-01 ref=     2.7181    
 checkperc> Increasing con cutoff atoms    97   98 from     0.61609E-02 to     0.66985E-02 ref=     2.3886    
 checkperc> Increasing con cutoff atoms    97  100 from     0.24132E-02 to     0.27038E-02 ref=     1.3369    
 checkperc> Increasing con cutoff atoms    14   15 from     0.54618E-02 to     0.55377E-02 ref=     1.5256    
 checkperc> Increasing con cutoff atoms    14   17 from     0.94927E-02 to     0.10541E-01 ref=     3.6231    
 checkperc> Increasing con cutoff atoms    15   17 from     0.42177E-02 to     0.42672E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms   109  113 from     0.30214E-01 to     0.33602E-01 ref=     2.5642    
 checkperc> Increasing con cutoff atoms   109  118 from     0.58327E-01 to     0.63260E-01 ref=     3.8494    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4677.6    
 decide> The unconnected minima in the chain and their distances are:
     7       16.71     8 
 

 tryconnect> Interpolation for minima 7_F and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -324.4349756     RMS=28.17546453     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   23.89     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 245 RMS= 0.1617 Dev= 0.88% S= 18.71 time= 2.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.29
 isnewts> transition state is the same as number        1 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4698.9    
 decide> The unconnected minima in the chain and their distances are:
     7       16.73     9 
 

 tryconnect> Interpolation for minima 7_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -318.0900521     RMS=23.88410899     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   23.85     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.1506 Dev= 1.63% S= 19.81 time= 2.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.94
 isnewts> transition state is the same as number        1 energy=     -379.6579590616
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     4766.6    
 decide> The unconnected minima in the chain and their distances are:
     7        8.48    12    11       16.06    10 
 

 tryconnect> Interpolation for minima 7_F and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   117
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -382.5759742     RMS=.1253410055     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      7    12 dist=   8.707     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0818 Dev= 0.29% S= 8.49 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   4.48
 isnewts> transition state is the same as number        6 energy=     -386.6277647945
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     813 steps. Energy=    -386.6286818       time=       1.77
 Minus side of path:                     876 steps. Energy=    -386.7450603       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6286818 0.91705E-03     -386.6277648 0.11730         -386.7450603   0.922   0.919  23.069   6.286
        Known (#7)                                              Known (#3)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 10_S and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   118
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    143 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    168 steps, energy/image=    -377.3187085     RMS=.8638152979     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   19.72     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 2.7964 Dev= 0.89% S= 17.75 time= 1.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.59

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     944 steps. Energy=    -390.5885242       time=       2.99
 Minus side of path:                     919 steps. Energy=    -392.2852135       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5885242  8.8095         -381.7790107  10.506         -392.2852135  18.331  13.950  10.628  13.643
        Known (#11)                                             *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    14   15 from     0.55377E-02 to     0.60012E-02 ref=     1.5256    
 checkperc> Increasing con cutoff atoms    14   17 from     0.10541E-01 to     0.11249E-01 ref=     3.6231    
 checkperc> Increasing con cutoff atoms    15   17 from     0.42672E-02 to     0.44053E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms    89   92 from     0.16087E-01 to     0.19459E-01 ref=     1.9994    
 checkperc> Increasing con cutoff atoms    89   93 from     0.27273E-01 to     0.29141E-01 ref=     2.4510    
 checkperc> Increasing con cutoff atoms    90   93 from     0.56121E-01 to     0.60880E-01 ref=     2.7886    
 checkperc> Increasing con cutoff atoms    91   94 from     0.52970E-01 to     0.55027E-01 ref=     2.4524    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     939.77    
 decide> The unconnected minima in the chain and their distances are:
     3        8.63    12    13        6.65    10 
 

 tryconnect> Interpolation for minima 3_F and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   117
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -382.5629672     RMS=.1359125602     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   9.303     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0742 Dev= 0.35% S= 8.64 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     919 steps. Energy=    -387.1839386       time=       2.18
 Minus side of path:                     903 steps. Energy=    -386.7450603       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386 0.95658         -386.2273630 0.51770         -386.7450603   8.957   8.634   2.145  67.604
        Known (#12)                                             Known (#3)
 Unconnected minimum 12 found its way to F set.

 tryconnect> Interpolation for minima 10_S and 13_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -385.1268257     RMS=4.418237931     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   13.87     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1530 Dev= 0.87% S= 6.78 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     945 steps. Energy=    -391.0582974       time=       2.26
 Minus side of path:                     929 steps. Energy=    -392.2852135       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0582974 0.95845         -390.0998481  2.1854         -392.2852135   6.024   5.849   6.087  23.821
        *NEW* (Placed in 14)                                    Known (#13)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2.3069    
 decide> The unconnected minima in the chain and their distances are:
    14        1.32    10 
 

 tryconnect> Interpolation for minima 10_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -387.0818840     RMS=.6965498926     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     10    14 dist=   8.068     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 2.4547 Dev= 17.94% S= 2.54 time= 0.20
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  29.22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     4.6138    
 decide> The unconnected minima in the chain and their distances are:
    14        1.32    10 
 

 tryconnect> Interpolation for minima 10_S and 14_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -387.0879987     RMS=1.101902329     images=  14
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     10    14 dist=   8.195     Attempts, images and iterations=     1    18   630
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 630 RMS= 0.0043 Dev= 1.66% S= 1.42 time= 15.91
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     936 steps. Energy=    -391.0582974       time=       3.73
 Minus side of path:                     915 steps. Energy=    -391.0459287       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0582974 0.46223E-01     -391.0120747 0.33854E-01     -391.0459287   1.330   1.320   3.226  44.944
        Known (#14)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -390.5175870 0.29057        -390.2270200 0.81891        -391.0459287   6.073   5.378   2.654  54.628
  15     -391.0459287 0.33854E-01    -391.0120747 0.46223E-01    -391.0582974   1.330   1.320   3.226  44.944
  14     -391.0582974 0.95845        -390.0998481  2.1854        -392.2852135   6.024   5.849   6.087  23.821
  12     -392.2852135  10.506        -381.7790107  8.8095        -390.5885242  18.331  13.950  10.628  13.643
  10     -390.5885242  3.9101        -386.6783964 0.50554        -387.1839386   7.488   3.198  20.070   7.225
  13     -387.1839386 0.95658        -386.2273630 0.51770        -386.7450603   8.957   8.634   2.145  67.604
   6     -386.7450603 0.11730        -386.6277648 0.91705E-03    -386.6286818   0.922   0.919  23.067   6.286
   4     -386.6286818 0.40092        -386.2277654  4.9185        -391.1463113  12.146   9.299  22.448   6.459
   2     -391.1463113  3.2769        -387.8694426 0.31506        -388.1845071  25.550  24.936   6.026  24.061
   3     -388.1845071  1.0323        -387.1522007  1.3476        -388.4997561   9.535   8.197   4.518  32.093

 Number of TS in the path       =     10
 Number of cycles               =     11

 Elapsed time=                               255.08
 OPTIM> # of energy calls=                         36 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=             80313 time=         110.70 %= 43.4
 OPTIM> # of energy+gradient+Hessian calls=      1061 time=           5.23 %=  2.0
