
 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)@comp35.ch.
                 Created on  5/28/12 at 10:32:11 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=    -389.1268325     RMS force=    0.9524973494E-06
 OPTIM> Final energy  =    -393.7903615     RMS force=    0.8939806970E-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      27.18573581    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     18802.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    190 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    215 steps, energy/image=    -375.5788282     RMS=1.426553017     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   32.10     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.1026 Dev= 2.72% S= 29.75 time= 4.09
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=   9.59

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1141 steps. Energy=    -389.2872173       time=       3.39
 Minus side of path:                     932 steps. Energy=    -388.4478875       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2872173  1.1400         -388.1471859 0.30070         -388.4478875  17.650  14.378   2.271  63.857
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    64   66 from     0.31456E-01 to     0.31651E-01 ref=     2.5687    
 checkperc> Increasing con cutoff atoms    91   93 from     0.63563E-02 to     0.63707E-02 ref=     1.4564    
 checkperc> Increasing con cutoff atoms   119  126 from     0.31031E-01 to     0.31071E-01 ref=     4.5210    
 checkperc> Increasing con cutoff atoms   121  128 from     0.82934E-02 to     0.87916E-02 ref=     2.3409    
 checkperc> Increasing con cutoff atoms   123  126 from     0.24579E-01 to     0.27050E-01 ref=     4.4076    
 checkperc> Increasing con cutoff atoms   126  127 from     0.34631E-01 to     0.36479E-01 ref=     2.6982    
 checkperc> Increasing con cutoff atoms   126  129 from     0.40764E-01 to     0.42509E-01 ref=     4.0389    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10584E-01 to     0.10826E-01 ref=     1.0474    
 checkperc> Increasing con cutoff atoms   140  142 from     0.51789E-01 to     0.51927E-01 ref=     1.6964    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     13718.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.57     3     3       18.36     1 
 

 tryconnect> Interpolation for minima 2_F 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=   100
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     70 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     95 steps, energy/image=    -298.5634841     RMS=27.02742406     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   29.43     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 280 RMS= 0.1652 Dev= 2.43% S= 21.87 time= 3.15
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.47

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1028 steps. Energy=    -392.4696388       time=       2.83
 Minus side of path:                    1018 steps. Energy=    -389.2872173       time=       3.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4696388  7.3675         -385.1021426  4.1851         -389.2872173  29.692  25.471   5.993  24.195
        *NEW* (Placed in 5)                                     Known (#3)
 checkperc> Increasing con cutoff atoms   134  136 from     0.87821E-01 to     0.97701E-01 ref=     2.5797    
 checkperc> Increasing con cutoff atoms   134  143 from     0.41619E-02 to     0.43609E-02 ref=     1.5292    
 checkperc> Increasing con cutoff atoms   135  136 from     0.91077E-02 to     0.93165E-02 ref=     1.5272    
 checkperc> Increasing con cutoff atoms   136  137 from     0.84534E-02 to     0.90859E-02 ref=     1.5251    
 checkperc> Increasing con cutoff atoms   136  138 from     0.77433E-01 to     0.88057E-01 ref=     2.5162    
 checkperc> Increasing con cutoff atoms   137  140 from     0.52694E-01 to     0.57647E-01 ref=     3.3825    
 Connection established between members of the U 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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -322.1120525     RMS=18.93273695     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   26.20     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.4107 Dev= 0.49% S= 18.74 time= 2.47
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.78

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     943 steps. Energy=    -389.1232650       time=       3.12
 Minus side of path:                     934 steps. Energy=    -389.3735602       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1232650  1.0404         -388.0828713  1.2907         -389.3735602  17.543  16.813   1.953  74.251
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    61   64 from     0.60548E-01 to     0.60772E-01 ref=     2.7714    
 checkperc> Increasing con cutoff atoms   131  134 from     0.63963E-01 to     0.64244E-01 ref=     2.7969    
 checkperc> Increasing con cutoff atoms   119  126 from     0.31071E-01 to     0.31866E-01 ref=     4.5210    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10826E-01 to     0.10840E-01 ref=     1.0474    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     3075.5    
 decide> The unconnected minima in the chain and their distances are:
     2       14.38     5     3        4.55     7     6        1.03     1 
 

 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=    96
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -365.1522938     RMS=12.22293320     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   19.38     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.2772 Dev= 1.01% S= 14.76 time= 1.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.98

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     975 steps. Energy=    -394.0488006       time=       3.07
 Minus side of path:                    1063 steps. Energy=    -393.7533410       time=       3.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0488006  1.2740         -392.7748255 0.97852         -393.7533410  10.540   9.374   4.499  32.228
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms   135  137 from     0.52894E-01 to     0.54686E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10840E-01 to     0.11558E-01 ref=     1.0474    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 7_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     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -385.3191838     RMS=.2661752120     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   5.111     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1062 Dev= 1.37% S= 4.68 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.47

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     857 steps. Energy=    -389.2872173       time=       2.35
 Minus side of path:                     910 steps. Energy=    -389.3735602       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2872173 0.39396E-01     -389.2478216 0.12574         -389.3735602   4.715   4.551  35.107   4.130
        Known (#3)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   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=    -385.2201918     RMS=.7943738830E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   1.325     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0080 Dev= 0.18% S= 1.04 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.38

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     861 steps. Energy=    -389.1232650       time=       1.97
 Minus side of path:                     919 steps. Energy=    -389.1268325       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1232650 0.18117E-01     -389.1051478 0.21685E-01     -389.1268325   1.044   1.034   4.319  33.576
        Known (#6)                                              Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1758.4    
 decide> The unconnected minima in the chain and their distances are:
     2       11.68     8     8        5.42     5 
 

 tryconnect> Interpolation for minima 2_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=   118
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -388.1742468     RMS=.5194674798     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   16.92     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.0664 Dev= 0.74% S= 11.74 time= 1.27
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   5.79

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     884 steps. Energy=    -393.8368296       time=       2.99
 Minus side of path:                     967 steps. Energy=    -394.0488006       time=       2.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8368296 0.35233E-03     -393.8364773 0.21232         -394.0488006   1.721   1.716   2.805  51.700
        *NEW* (Placed in 10)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_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=   140
 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=    -384.2496371     RMS=2.529085657     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   12.89     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 1.8939 Dev= 2.05% S= 5.16 time= 0.44
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     963 steps. Energy=    -394.0488006       time=       2.34
 Minus side of path:                     948 steps. Energy=    -392.4696388       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0488006  4.6919         -389.3569131  3.1127         -392.4696388   5.228   5.043   8.575  16.909
        Known (#8)                                              Known (#5)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1334.0    
 decide> The unconnected minima in the chain and their distances are:
     2       11.00    10 
 

 tryconnect> Interpolation for minima 2_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=   119
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -389.0364521     RMS=.5032785762     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   16.60     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.0508 Dev= 0.53% S= 11.03 time= 0.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.05

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     923 steps. Energy=    -393.8368296       time=       2.83
 Minus side of path:                     927 steps. Energy=    -393.7895183       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8368296 0.86306E-01     -393.7505234 0.38995E-01     -393.7895183   8.683   8.365   4.397  32.978
        Known (#10)                                             *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     42.263    
 decide> The unconnected minima in the chain and their distances are:
     2        3.48    11 
 

 tryconnect> Interpolation for minima 2_F and 11_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=   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=    -389.6949279     RMS=.1787391520     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   4.565     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0146 Dev= 0.04% S= 3.48 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     910 steps. Energy=    -393.7903615       time=       2.32
 Minus side of path:                     905 steps. Energy=    -393.7895183       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7903615 0.36557E-01     -393.7538042 0.35714E-01     -393.7895183   3.548   3.480   2.242  64.679
        Known (#2)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -389.1268325 0.21685E-01    -389.1051478 0.18117E-01    -389.1232650   1.044   1.034   4.319  33.576
   3     -389.1232650  1.0404        -388.0828713  1.2907        -389.3735602  17.543  16.813   1.953  74.251
   5     -389.3735602 0.12574        -389.2478216 0.39396E-01    -389.2872173   4.715   4.551  35.107   4.130
   2     -389.2872173  4.1851        -385.1021426  7.3675        -392.4696388  29.692  25.471   5.993  24.195
   8     -392.4696388  3.1127        -389.3569131  4.6919        -394.0488006   5.228   5.043   8.575  16.909
   7     -394.0488006 0.21232        -393.8364773 0.35233E-03    -393.8368296   1.721   1.716   2.805  51.700
   9     -393.8368296 0.86306E-01    -393.7505234 0.38995E-01    -393.7895183   8.683   8.365   4.397  32.978
  10     -393.7895183 0.35714E-01    -393.7538042 0.36557E-01    -393.7903615   3.548   3.480   2.242  64.679

 Number of TS in the path       =      8
 Number of cycles               =      6

 Elapsed time=                               124.33
 OPTIM> # of energy calls=                         20 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             39116 time=          53.92 %= 43.4
 OPTIM> # of energy+gradient+Hessian calls=       442 time=           2.12 %=  1.7
