
 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 10:29:14 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=    -398.2014339     RMS force=    0.9674137268E-06
 OPTIM> Final energy  =    -398.1993225     RMS force=    0.9996447388E-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      13.92073203    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2648.7    
 decide> The unconnected minima in the chain and their distances are:
     2       13.82     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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     80 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    105 steps, energy/image=    -389.3677202     RMS=.4519984878     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   15.50     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3778 Dev= 1.28% S= 15.26 time= 0.77
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.52
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5297.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.82     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -391.1997835     RMS=.6362269537     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   17.44     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.1096 Dev= 4.95% S= 17.81 time= 25.76
 Following    2 images are candidates for TS:    9   18  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=   8.87

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     917 steps. Energy=    -398.2014339       time=       2.88
 Minus side of path:                     944 steps. Energy=    -397.7419162       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.2014339  1.6220         -396.5793939  1.1625         -397.7419162  11.779   9.882   4.294  33.768
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms     5   12 from     0.88387E-01 to     0.88907E-01 ref=     2.5081    
 checkperc> Increasing con cutoff atoms    45   46 from     0.29373E-02 to     0.29513E-02 ref=    0.98255    
 checkperc> Increasing con cutoff atoms    60   62 from     0.55049E-02 to     0.55131E-02 ref=     1.3368    
 checkperc> Increasing con cutoff atoms    62   64 from     0.44247E-02 to     0.46172E-02 ref=     1.4566    
 checkperc> Increasing con cutoff atoms    62   71 from     0.77625E-01 to     0.80111E-01 ref=     2.4573    
 checkperc> Increasing con cutoff atoms    86   87 from     0.27685E-01 to     0.29612E-01 ref=     1.6923    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     957 steps. Energy=    -397.7419162       time=       2.88
 Minus side of path:                    1049 steps. Energy=    -398.2608575       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.7419162  4.5454         -393.1964844  5.0644         -398.2608575  13.749  10.591   2.411  60.138
        Known (#3)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   110  113 from     0.43765E-02 to     0.44104E-02 ref=     1.5244    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     643.56    
 decide> The unconnected minima in the chain and their distances are:
     2        8.62     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   127
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -391.6414313     RMS=.5538490432     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   10.20     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3490 Dev= 0.22% S= 10.33 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   7.81

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1170 steps. Energy=    -398.8097102       time=       3.98
 Minus side of path:                     943 steps. Energy=    -396.1244921       time=       2.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.8097102  2.6856         -396.1240808 0.41126E-03     -396.1244921  14.401  14.059   2.294  63.214
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    11   25 from     0.67231E-01 to     0.75229E-01 ref=     2.4599    
 checkperc> Increasing con cutoff atoms    25   28 from     0.20373E-01 to     0.22261E-01 ref=     2.0027    
 checkperc> Increasing con cutoff atoms    30   32 from     0.19772E-01 to     0.20325E-01 ref=     1.9656    
 checkperc> Increasing con cutoff atoms    55   60 from     0.38823E-01 to     0.46170E-01 ref=     2.5168    
 checkperc> Increasing con cutoff atoms    64   71 from     0.65815E-02 to     0.69699E-02 ref=     1.5284    
 checkperc> Increasing con cutoff atoms    18   24 from     0.32949E-02 to     0.35932E-02 ref=     2.4270    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1287.1    
 decide> The unconnected minima in the chain and their distances are:
     2        8.62     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S 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=   127
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -393.2185090     RMS=.6927551447     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   11.79     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 0.0725 Dev= 4.33% S= 12.43 time= 25.90
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.31
 isnewts> transition state is the same as number        2 energy=     -393.1964843578
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     981 steps. Energy=    -397.7419162       time=       2.41
 Minus side of path:                     949 steps. Energy=    -398.2608575       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.7419162  4.5454         -393.1964844  5.0644         -398.2608575  13.881  10.641   2.398  60.456
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1906.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.97     5     5        8.34     4 
 

 tryconnect> Interpolation for minima 2_F and 5_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=   105
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     66 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     91 steps, energy/image=    -370.3042409     RMS=10.87263141     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   18.34     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.2361 Dev= 1.36% S= 12.79 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.22

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     919 steps. Energy=    -395.4388500       time=       2.49
 Minus side of path:                     940 steps. Energy=    -399.4923084       time=       3.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4388500 0.83104E-01     -395.3557456  4.1366         -399.4923084   6.368   5.868   9.870  14.692
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    34   35 from     0.29046E-02 to     0.29971E-02 ref=     1.2337    
 checkperc> Increasing con cutoff atoms    56   58 from     0.18532E-01 to     0.25429E-01 ref=     2.3847    
 checkperc> Increasing con cutoff atoms    83   86 from     0.38469E-01 to     0.50643E-01 ref=     3.3842    
 checkperc> Increasing con cutoff atoms    98  102 from     0.88696E-02 to     0.92052E-02 ref=     2.8430    
 checkperc> Increasing con cutoff atoms    34   35 from     0.29971E-02 to     0.31965E-02 ref=     1.2337    
 checkperc> Increasing con cutoff atoms    98  102 from     0.92052E-02 to     0.92169E-02 ref=     2.8430    
 checkperc> Increasing con cutoff atoms   102  103 from     0.50442E-02 to     0.51398E-02 ref=     2.4229    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_S and 5_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=   126
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -390.7747321     RMS=.4544812097     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   9.964     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3372 Dev= 0.84% S= 8.69 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.89

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     894 steps. Energy=    -398.3460651       time=       2.15
 Minus side of path:                     921 steps. Energy=    -398.7127977       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.3460651 0.76838         -397.5776854  1.1351         -398.7127977  11.634   9.241   2.167  66.916
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    11   25 from     0.75229E-01 to     0.79792E-01 ref=     2.4599    
 checkperc> Increasing con cutoff atoms    25   28 from     0.22261E-01 to     0.22753E-01 ref=     2.0027    
 checkperc> Increasing con cutoff atoms    83   86 from     0.50643E-01 to     0.59651E-01 ref=     3.3842    
 checkperc> Increasing con cutoff atoms    84   86 from     0.39086E-01 to     0.47548E-01 ref=     2.0773    
 checkperc> Increasing con cutoff atoms    93   95 from     0.81601E-01 to     0.85548E-01 ref=     2.6073    
 checkperc> Increasing con cutoff atoms    98  102 from     0.92169E-02 to     0.10750E-01 ref=     2.8430    
 checkperc> Increasing con cutoff atoms    98  103 from     0.15749E-02 to     0.16596E-02 ref=     1.3862    
 checkperc> Increasing con cutoff atoms    98  104 from     0.54400E-02 to     0.60393E-02 ref=     2.4253    
 checkperc> Increasing con cutoff atoms   102  103 from     0.51398E-02 to     0.58200E-02 ref=     2.4229    
 checkperc> Increasing con cutoff atoms   102  104 from     0.15144E-02 to     0.15840E-02 ref=     1.3855    
 checkperc> Increasing con cutoff atoms   103  104 from     0.22625E-02 to     0.24856E-02 ref=     1.3922    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1314.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.65    10    10        4.65     4 
 

 tryconnect> Interpolation for minima 2_F 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=   110
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     63 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -357.1801678     RMS=19.20907850     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   17.86     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1605 Dev= 2.28% S= 12.71 time= 1.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.01

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     888 steps. Energy=    -398.1993225       time=       2.21
 Minus side of path:                     945 steps. Energy=    -398.7127977       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.1993225  2.2657         -395.9336376  2.7792         -398.7127977  11.899  10.654   2.098  69.105
        Known (#2)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 4_S and 10_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=   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=    -394.1253356     RMS=.6385349882     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   12.46     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.0489 Dev= 0.37% S= 4.67 time= 0.45
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     900 steps. Energy=    -398.2608575       time=       2.16
 Minus side of path:                     897 steps. Energy=    -398.7127977       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.2608575 0.53559E-01     -398.2072990 0.50550         -398.7127977   4.804   4.655   3.567  40.647
        Known (#4)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -398.2014339  1.6220        -396.5793939  1.1625        -397.7419162  11.779   9.882   4.294  33.768
   2     -397.7419162  4.5454        -393.1964844  5.0644        -398.2608575  13.749  10.591   2.411  60.138
   8     -398.2608575 0.53559E-01    -398.2072990 0.50550        -398.7127977   4.804   4.655   3.567  40.647
   7     -398.7127977  2.7792        -395.9336376  2.2657        -398.1993225  11.899  10.654   2.098  69.105

 Number of TS in the path       =      4
 Number of cycles               =      6

 Elapsed time=                               164.09
 OPTIM> # of energy calls=                         16 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             66013 time=          88.42 %= 53.9
 OPTIM> # of energy+gradient+Hessian calls=       634 time=           3.00 %=  1.8
