
 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)@comp29.ch.
                 Created on  5/28/12 at 10:34:54 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=    -403.5800679     RMS force=    0.9529659474E-06
 OPTIM> Final energy  =    -405.7749793     RMS force=    0.9272023861E-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      6.652338348    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     292.59    
 decide> The unconnected minima in the chain and their distances are:
     2        6.63     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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -395.7407389     RMS=.4794630805     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   12.99     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.6499 Dev= 2.62% S= 7.43 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.48

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     796 steps. Energy=    -404.8445109       time=       1.90
 Minus side of path:                     790 steps. Energy=    -404.8629184       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -404.8445109 0.17615E-01     -404.8268959 0.36022E-01     -404.8629184   0.966   0.952  12.456  11.641
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    13   14 from     0.60814E-02 to     0.70336E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    17   18 from     0.30433E-02 to     0.34330E-02 ref=     2.3917    
 checkperc> Increasing con cutoff atoms    30   32 from     0.34764E-01 to     0.36238E-01 ref=     1.9713    
 checkperc> Increasing con cutoff atoms    31   34 from     0.98748E-01 to     0.99496E-01 ref=     3.0899    
 checkperc> Increasing con cutoff atoms    34   38 from     0.11063E-01 to     0.11886E-01 ref=     2.4487    
 checkperc> Increasing con cutoff atoms    35   36 from     0.16478E-01 to     0.17477E-01 ref=     2.2436    
 checkperc> Increasing con cutoff atoms    35   38 from     0.36171E-01 to     0.36299E-01 ref=     2.7802    
 checkperc> Increasing con cutoff atoms    38   42 from     0.67666E-01 to     0.76406E-01 ref=     4.4565    
 checkperc> Increasing con cutoff atoms    39   45 from     0.55021E-02 to     0.62598E-02 ref=     3.6163    
 checkperc> Increasing con cutoff atoms    39   46 from     0.64601E-02 to     0.95976E-02 ref=     4.5147    
 checkperc> Increasing con cutoff atoms    40   45 from     0.16331E-02 to     0.23539E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    40   47 from     0.58663E-02 to     0.65648E-02 ref=     3.4444    
 checkperc> Increasing con cutoff atoms    41   42 from     0.14773E-02 to     0.20709E-02 ref=     1.3588    
 checkperc> Increasing con cutoff atoms    41   43 from     0.86943E-03 to     0.91431E-03 ref=     1.3744    
 checkperc> Increasing con cutoff atoms    41   44 from     0.18040E-02 to     0.32787E-02 ref=     2.2652    
 checkperc> Increasing con cutoff atoms    41   45 from     0.14151E-02 to     0.18720E-02 ref=     2.2385    
 checkperc> Increasing con cutoff atoms    41   47 from     0.21537E-02 to     0.26679E-02 ref=     2.4055    
 checkperc> Increasing con cutoff atoms    41   48 from     0.37517E-02 to     0.48846E-02 ref=     2.3396    
 checkperc> Increasing con cutoff atoms    41   49 from     0.48147E-02 to     0.66052E-02 ref=     2.7188    
 checkperc> Increasing con cutoff atoms    42   43 from     0.28092E-02 to     0.31653E-02 ref=     2.3908    
 checkperc> Increasing con cutoff atoms    42   44 from     0.18408E-02 to     0.24600E-02 ref=     2.1533    
 checkperc> Increasing con cutoff atoms    42   47 from     0.72034E-03 to     0.85880E-03 ref=     1.3723    
 checkperc> Increasing con cutoff atoms    42   49 from     0.30614E-02 to     0.36798E-02 ref=     2.3324    
 checkperc> Increasing con cutoff atoms    43   45 from     0.69970E-02 to     0.74658E-02 ref=     3.5232    
 checkperc> Increasing con cutoff atoms    43   46 from     0.21020E-01 to     0.22927E-01 ref=     4.3946    
 checkperc> Increasing con cutoff atoms    43   47 from     0.45893E-02 to     0.61147E-02 ref=     2.8454    
 checkperc> Increasing con cutoff atoms    43   48 from     0.60144E-03 to     0.66567E-03 ref=     1.3869    
 checkperc> Increasing con cutoff atoms    43   49 from     0.21463E-02 to     0.25149E-02 ref=     2.4274    
 checkperc> Increasing con cutoff atoms    44   47 from     0.62225E-02 to     0.74324E-02 ref=     3.4540    
 checkperc> Increasing con cutoff atoms    44   49 from     0.99759E-02 to     0.10362E-01 ref=     4.4288    
 checkperc> Increasing con cutoff atoms    45   47 from     0.57186E-02 to     0.76229E-02 ref=     2.3784    
 checkperc> Increasing con cutoff atoms    45   48 from     0.82987E-02 to     0.95539E-02 ref=     4.0115    
 checkperc> Increasing con cutoff atoms    45   49 from     0.80318E-02 to     0.95880E-02 ref=     3.5769    
 checkperc> Increasing con cutoff atoms    46   47 from     0.22690E-01 to     0.23805E-01 ref=     2.6823    
 checkperc> Increasing con cutoff atoms    46   48 from     0.29819E-01 to     0.31833E-01 ref=     4.6991    
 checkperc> Increasing con cutoff atoms    46   49 from     0.31362E-01 to     0.33129E-01 ref=     4.0198    
 checkperc> Increasing con cutoff atoms    47   48 from     0.26173E-02 to     0.36586E-02 ref=     2.4246    
 checkperc> Increasing con cutoff atoms    47   49 from     0.59375E-03 to     0.77624E-03 ref=     1.3864    
 checkperc> Increasing con cutoff atoms    48   49 from     0.10204E-02 to     0.13376E-02 ref=     1.3929    
 checkperc> Increasing con cutoff atoms    62   64 from     0.34766E-02 to     0.36810E-02 ref=     1.4566    
 checkperc> Increasing con cutoff atoms    84   87 from     0.47655E-01 to     0.49454E-01 ref=     2.0673    
 checkperc> Increasing con cutoff atoms    86   88 from     0.26847E-01 to     0.43260E-01 ref=     1.7022    
 checkperc> Increasing con cutoff atoms    87   88 from     0.20299E-01 to     0.26974E-01 ref=     1.6892    
 checkperc> Increasing con cutoff atoms    13   14 from     0.70336E-02 to     0.72223E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    17   18 from     0.34330E-02 to     0.36249E-02 ref=     2.3917    
 checkperc> Increasing con cutoff atoms    17   19 from     0.39323E-02 to     0.40103E-02 ref=     2.1522    
 checkperc> Increasing con cutoff atoms    18   20 from     0.11890E-01 to     0.13807E-01 ref=     3.5222    
 checkperc> Increasing con cutoff atoms    20   23 from     0.14971E-01 to     0.16840E-01 ref=     4.0107    
 checkperc> Increasing con cutoff atoms    31   34 from     0.99496E-01 to     0.99696E-01 ref=     3.0899    
 checkperc> Increasing con cutoff atoms    35   36 from     0.17477E-01 to     0.17900E-01 ref=     2.2436    
 checkperc> Increasing con cutoff atoms    35   38 from     0.36299E-01 to     0.37053E-01 ref=     2.7802    
 checkperc> Increasing con cutoff atoms    38   47 from     0.13393     to     0.14076     ref=     5.6336    
 checkperc> Increasing con cutoff atoms    39   42 from     0.76667E-02 to     0.76997E-02 ref=     3.6267    
 checkperc> Increasing con cutoff atoms    40   41 from     0.27778E-02 to     0.30490E-02 ref=     1.3704    
 checkperc> Increasing con cutoff atoms    84   87 from     0.49454E-01 to     0.49512E-01 ref=     2.0673    
 checkperc> Increasing con cutoff atoms    87   88 from     0.26974E-01 to     0.27000E-01 ref=     1.6892    
 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=     352.89    
 decide> The unconnected minima in the chain and their distances are:
     2        5.34     4     4        5.84     1 
 

 tryconnect> Interpolation for minima 2_F and 4_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=   138
 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=    -391.3079124     RMS=4.649705822     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   13.08     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 0.3539 Dev= 1.80% S= 5.56 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.12

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     854 steps. Energy=    -407.0715524       time=       2.26
 Minus side of path:                     828 steps. Energy=    -405.7749793       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -407.0715524  3.9795         -403.0920283  2.6830         -405.7749793   3.726   3.207   4.675  31.013
        *NEW* (Placed in 5)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    35   36 from     0.17900E-01 to     0.18025E-01 ref=     2.2436    
 checkperc> Increasing con cutoff atoms    35   38 from     0.37053E-01 to     0.37663E-01 ref=     2.7802    
 checkperc> Increasing con cutoff atoms    55   60 from     0.41155E-01 to     0.45200E-01 ref=     2.5130    
 checkperc> Increasing con cutoff atoms    84   88 from     0.41062E-01 to     0.49443E-01 ref=     2.0837    
 checkperc> Increasing con cutoff atoms   121  126 from     0.90328E-02 to     0.92015E-02 ref=     3.1833    
 checkperc> Increasing con cutoff atoms   134  136 from     0.87821E-01 to     0.87987E-01 ref=     2.5797    
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -398.9089527     RMS=.2992761552     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   7.342     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.2439 Dev= 0.87% S= 6.10 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.59

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     871 steps. Energy=    -404.8629184       time=       2.09
 Minus side of path:                    1010 steps. Energy=    -404.1805934       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -404.8629184  1.7342         -403.1287415  1.0519         -404.1805934  11.057   7.245  10.181  14.242
        Known (#4)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    17   20 from     0.16301E-02 to     0.18577E-02 ref=     1.3377    
 checkperc> Increasing con cutoff atoms    31   32 from     0.54707E-02 to     0.71601E-02 ref=    0.96683    
 checkperc> Increasing con cutoff atoms    38   40 from     0.20123E-01 to     0.22808E-01 ref=     2.5675    
 checkperc> Increasing con cutoff atoms    83   84 from     0.84137E-02 to     0.88600E-02 ref=     1.5279    
 checkperc> Increasing con cutoff atoms   116  119 from     0.56208E-01 to     0.69504E-01 ref=     2.4683    
 checkperc> Increasing con cutoff atoms   118  120 from     0.65305E-01 to     0.65523E-01 ref=     2.5928    
 checkperc> Increasing con cutoff atoms   121  126 from     0.92015E-02 to     0.10429E-01 ref=     3.1833    
 checkperc> Increasing con cutoff atoms   122  126 from     0.12142E-01 to     0.12807E-01 ref=     2.0796    
 checkperc> Increasing con cutoff atoms   134  144 from     0.11372E-01 to     0.12703E-01 ref=     2.3889    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     275.07    
 decide> The unconnected minima in the chain and their distances are:
     5        4.11     4     6        5.89     1 
 

 tryconnect> Interpolation for minima 4_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=   143
 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=    -400.3548099     RMS=.2372716521     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   8.254     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.3191 Dev= 1.16% S= 4.16 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.78

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     828 steps. Energy=    -404.8629184       time=       1.95
 Minus side of path:                     828 steps. Energy=    -407.0715524       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -404.8629184 0.97453E-01     -404.7654653  2.3061         -407.0715524   4.431   4.114   4.392  33.018
        Known (#4)                                              Known (#5)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -373.7764398     RMS=14.33122928     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   13.50     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.2592 Dev= 1.73% S= 6.03 time= 0.84
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.84

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     801 steps. Energy=    -403.6153180       time=       1.92
 Minus side of path:                     873 steps. Energy=    -404.1805934       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.6153180  1.1795         -402.4358305  1.7448         -404.1805934   4.578   3.915  16.886   8.587
        *NEW* (Placed in 7)                                     Known (#6)
 checkperc> Increasing con cutoff atoms    31   32 from     0.71601E-02 to     0.72923E-02 ref=    0.96683    
 checkperc> Increasing con cutoff atoms    64   71 from     0.57758E-02 to     0.58085E-02 ref=     1.5273    
 checkperc> Increasing con cutoff atoms    78   81 from     0.68550E-01 to     0.71261E-01 ref=     2.4780    
 checkperc> Increasing con cutoff atoms    80   89 from     0.79437E-02 to     0.92668E-02 ref=     1.5266    
 checkperc> Increasing con cutoff atoms   116  119 from     0.69504E-01 to     0.76142E-01 ref=     2.4683    
 checkperc> Increasing con cutoff atoms   118  120 from     0.65523E-01 to     0.69064E-01 ref=     2.5928    
 checkperc> Increasing con cutoff atoms   119  125 from     0.18516E-01 to     0.18802E-01 ref=     3.6211    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     196.46    
 decide> The unconnected minima in the chain and their distances are:
     7        5.81     1 
 

 tryconnect> Interpolation for minima 1_S 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=   139
 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=    -399.2276698     RMS=.2955047983     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   6.552     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0428 Dev= 0.20% S= 5.81 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.19

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     811 steps. Energy=    -403.6153180       time=       1.86
 Minus side of path:                     813 steps. Energy=    -403.5800679       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.6153180 0.23692         -403.3783948 0.20167         -403.5800679   6.112   5.808   2.613  55.498
        Known (#7)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -403.5800679 0.20167        -403.3783948 0.23692        -403.6153180   6.112   5.808   2.613  55.498
   5     -403.6153180  1.1795        -402.4358305  1.7448        -404.1805934   4.578   3.915  16.886   8.587
   3     -404.1805934  1.0519        -403.1287415  1.7342        -404.8629184  11.057   7.245  10.181  14.242
   4     -404.8629184 0.97453E-01    -404.7654653  2.3061        -407.0715524   4.431   4.114   4.392  33.018
   2     -407.0715524  3.9795        -403.0920283  2.6830        -405.7749793   3.726   3.207   4.675  31.013

 Number of TS in the path       =      5
 Number of cycles               =      4

 Elapsed time=                                49.57
 OPTIM> # of energy calls=                         12 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             17327 time=          24.99 %= 50.4
 OPTIM> # of energy+gradient+Hessian calls=       157 time=           0.71 %=  1.4
