
 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)@comp30.ch.
                 Created on  5/28/12 at 10:36:32 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=    -388.7877538     RMS force=    0.9570138384E-06
 OPTIM> Final energy  =    -381.1071125     RMS force=    0.9892965902E-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      48.09629920    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     97615.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.00     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=     2
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    614 fraction=    0.990000 images=     5 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    639 steps, energy/image=    -50.58820805     RMS=27.60740236     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   51.57     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 525 RMS= 0.1219 Dev= 3.32% S= 59.94 time= 9.56
 Following    3 images are candidates for TS:    3   11   14  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         86
 DNEB run yielded 3 true transition state(s) time=  16.97

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1776 steps. Energy=    -397.5213862       time=      11.39
 Minus side of path:                    1033 steps. Energy=    -385.2637368       time=       3.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5213862  12.836         -384.6856012 0.57814         -385.2637368  62.238  47.196   1.901  76.285
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    54   56 from     0.70431E-01 to     0.81765E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    96   98 from     0.23573E-02 to     0.23886E-02 ref=     1.3742    
 checkperc> Increasing con cutoff atoms    96  103 from     0.95100E-02 to     0.97910E-02 ref=     2.3385    
 checkperc> Increasing con cutoff atoms   101  102 from     0.37701E-01 to     0.39124E-01 ref=     2.6919    
 checkperc> Increasing con cutoff atoms    95   96 from     0.43812E-02 to     0.43895E-02 ref=     1.3704    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1022 steps. Energy=    -381.8641988       time=       2.38
 Minus side of path:                    1016 steps. Energy=    -382.5257371       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8641988 0.64384         -381.2203569  1.3054         -382.5257371  16.799  15.852   2.063  70.300
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    17   22 from     0.16417E-02 to     0.16752E-02 ref=     1.3713    
 checkperc> Increasing con cutoff atoms    54   64 from     0.35147E-01 to     0.38088E-01 ref=     3.8082    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1019 steps. Energy=    -381.1071125       time=       2.30
 Minus side of path:                    1104 steps. Energy=    -385.0817674       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1071125 0.26356         -380.8435487  4.2382         -385.0817674  19.458  17.974   1.928  75.218
        Known (#2)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    65   70 from     0.94185E-01 to     0.94744E-01 ref=     2.6336    
 checkperc> Increasing con cutoff atoms    87   88 from     0.20299E-01 to     0.20753E-01 ref=     1.6892    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     33286.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.52     5     6       28.45     4     4       20.51     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=   102
 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=    -361.8836500     RMS=14.65484136     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   18.63     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.1351 Dev= 0.40% S= 11.84 time= 1.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1023 steps. Energy=    -381.8773825       time=       2.67
 Minus side of path:                    1004 steps. Energy=    -381.2537041       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8773825  3.0816         -378.7957951  2.4579         -381.2537041   6.857   6.130  29.170   4.971
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U 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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    137 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    162 steps, energy/image=    -367.2322622     RMS=1.166065885     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   33.11     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0893 Dev= 0.96% S= 32.50 time= 3.38
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1175 steps. Energy=    -385.2637368       time=       3.10
 Minus side of path:                    1008 steps. Energy=    -382.5257371       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2637368  4.9819         -380.2817900  2.2439         -382.5257371  32.854  28.498   3.644  39.792
        Known (#4)                                              Known (#6)
 Connection established between members of the U 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=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -342.2049190     RMS=11.63603734     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   26.18     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.0845 Dev= 0.33% S= 21.02 time= 2.09
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   6.39

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     998 steps. Energy=    -389.1847253       time=       2.48
 Minus side of path:                    1015 steps. Energy=    -388.2900369       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1847253  3.1603         -386.0244013  2.2656         -388.2900369  14.227  11.595   3.598  40.303
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    94  100 from     0.22258E-01 to     0.22985E-01 ref=     3.6199    
 checkperc> Increasing con cutoff atoms    98  101 from     0.35357E-01 to     0.37117E-01 ref=     4.3951    
 checkperc> Increasing con cutoff atoms    99  101 from     0.20015E-01 to     0.20534E-01 ref=     2.0435    
 checkperc> Increasing con cutoff atoms   101  103 from     0.44267E-01 to     0.48311E-01 ref=     4.7041    
 checkperc> Increasing con cutoff atoms   101  104 from     0.45594E-01 to     0.46990E-01 ref=     4.0296    
 checkperc> Increasing con cutoff atoms    94   97 from     0.13666E-01 to     0.14507E-01 ref=     3.6286    
 checkperc> Increasing con cutoff atoms    95   97 from     0.44828E-02 to     0.45051E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms    96   97 from     0.50444E-02 to     0.55016E-02 ref=     1.3592    
 checkperc> Increasing con cutoff atoms    96  102 from     0.61388E-02 to     0.93140E-02 ref=     2.4035    
 checkperc> Increasing con cutoff atoms    97  102 from     0.14236E-02 to     0.22273E-02 ref=     1.3716    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     18032.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.51     9     8        8.90     5     4       20.51     1 
 

 tryconnect> Interpolation for minima 2_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=   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=    -377.3256915     RMS=.7774920226E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   2.913     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0227 Dev= 0.14% S= 2.52 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     993 steps. Energy=    -381.1604994       time=       2.30
 Minus side of path:                     981 steps. Energy=    -381.2537041       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1604994 0.16828E-01     -381.1436711 0.11003         -381.2537041   1.036   1.033  39.662   3.656
        *NEW* (Placed in 12)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U 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=   126
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -378.0358195     RMS=.2212272481E-01 images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   8.981     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0139 Dev= 0.16% S= 8.90 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.87

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     976 steps. Energy=    -381.8773825       time=       2.20
 Minus side of path:                     974 steps. Energy=    -381.8641988       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8773825 0.20876E-01     -381.8565066 0.76923E-02     -381.8641988   8.926   8.897   1.769  81.949
        Known (#8)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U 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=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=    15 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -347.5095514     RMS=18.92652558     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   34.18     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.1048 Dev= 7.05% S= 21.98 time= 22.44
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   6.86
 isnewts> transition state is the same as number        6 energy=     -386.0244012536
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1012 steps. Energy=    -389.1847253       time=       2.40
 Minus side of path:                    1031 steps. Energy=    -388.2900369       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1847253  3.1603         -386.0244013  2.2656         -388.2900369  14.239  11.606   3.571  40.602
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     21839.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.36    12     3       18.53    10    11       24.88     1 
 

 tryconnect> Interpolation for minima 2_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=   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=    -377.2970586     RMS=.8289816711E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   3.568     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0126 Dev= 0.07% S= 2.36 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.84

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     995 steps. Energy=    -381.1071125       time=       2.16
 Minus side of path:                    1021 steps. Energy=    -381.1604994       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1071125 0.30879E-02     -381.1040246 0.56475E-01     -381.1604994   2.374   2.359   2.360  61.436
        Known (#2)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> Interpolation for minima 3_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=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    107 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    132 steps, energy/image=    -339.4504368     RMS=9.992694681     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   34.31     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 350 RMS= 0.0666 Dev= 2.20% S= 19.74 time= 4.75
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   5.68

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1117 steps. Energy=    -395.6734298       time=       2.90
 Minus side of path:                     990 steps. Energy=    -389.1847253       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.6734298  6.7510         -388.9223989 0.26233         -389.1847253  19.498  16.483   2.119  68.430
        *NEW* (Placed in 13)                                    Known (#10)
 checkperc> Increasing con cutoff atoms    40   45 from     0.16331E-02 to     0.16443E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    40   47 from     0.58663E-02 to     0.58942E-02 ref=     3.4444    
 checkperc> Increasing con cutoff atoms    94   99 from     0.34018E-01 to     0.35996E-01 ref=     2.5460    
 checkperc> Increasing con cutoff atoms    95   96 from     0.43895E-02 to     0.50032E-02 ref=     1.3704    
 checkperc> Increasing con cutoff atoms    96   98 from     0.23886E-02 to     0.26087E-02 ref=     1.3742    
 checkperc> Increasing con cutoff atoms    96  103 from     0.97910E-02 to     0.10191E-01 ref=     2.3385    
 checkperc> Increasing con cutoff atoms   110  112 from     0.40403E-01 to     0.48359E-01 ref=     1.9692    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    37
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    126 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    151 steps, energy/image=     1437.375594     RMS=19.56754078     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   35.78     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 350 RMS= 0.1062 Dev= 0.32% S= 25.65 time= 4.44
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   5.89

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     936 steps. Energy=    -388.7877538       time=       2.05
 Minus side of path:                     968 steps. Energy=    -388.7175115       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7877538 0.42797         -388.3597807 0.35773         -388.7175115   6.483   6.277   2.341  61.938
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     955 steps. Energy=    -388.7175115       time=       2.14
 Minus side of path:                     957 steps. Energy=    -388.2900369       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7175115 0.52488         -388.1926274 0.97409E-01     -388.2900369  21.495  21.038   2.923  49.609
        Known (#14)                                             Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1495.4    
 decide> The unconnected minima in the chain and their distances are:
     3       11.42    13 
 

 tryconnect> Interpolation for minima 3_F and 13_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=   100
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -388.7188746     RMS=3.683213422     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      3    13 dist=   17.65     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.0825 Dev= 0.71% S= 11.53 time= 1.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.82

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     912 steps. Energy=    -395.7745855       time=       2.08
 Minus side of path:                     939 steps. Energy=    -397.5213862       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.7745855  1.6825         -394.0921136  3.4293         -397.5213862  11.633  11.279   2.665  54.402
        *NEW* (Placed in 15)                                    Known (#3)
 checkperc> Increasing con cutoff atoms   110  112 from     0.48359E-01 to     0.48360E-01 ref=     1.9692    
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     1.0464    
 decide> The unconnected minima in the chain and their distances are:
    15        1.01    13 
 

 tryconnect> Interpolation for minima 13_S and 15_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=    -391.7131873     RMS=.1915600506E-01 images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     13    15 dist=   1.789     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0235 Dev= 1.06% S= 1.02 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.90

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     902 steps. Energy=    -395.6734298       time=       2.05
 Minus side of path:                     907 steps. Energy=    -395.7745855       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.6734298 0.13732E-01     -395.6596974 0.11489         -395.7745855   1.017   1.014  39.819   3.641
        Known (#13)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -388.7877538 0.42797        -388.3597807 0.35773        -388.7175115   6.483   6.277   2.341  61.938
  13     -388.7175115 0.52488        -388.1926274 0.97409E-01    -388.2900369  21.495  21.038   2.923  49.609
   6     -388.2900369  2.2656        -386.0244013  3.1603        -389.1847253  14.227  11.595   3.598  40.303
  11     -389.1847253 0.26233        -388.9223989  6.7510        -395.6734298  19.498  16.483   2.119  68.430
  15     -395.6734298 0.13732E-01    -395.6596974 0.11489        -395.7745855   1.017   1.014  39.819   3.641
  14     -395.7745855  1.6825        -394.0921136  3.4293        -397.5213862  11.633  11.279   2.665  54.402
   1     -397.5213862  12.836        -384.6856012 0.57814        -385.2637368  62.238  47.196   1.901  76.285
   5     -385.2637368  4.9819        -380.2817900  2.2439        -382.5257371  32.854  28.498   3.644  39.792
   2     -382.5257371  1.3054        -381.2203569 0.64384        -381.8641988  16.799  15.852   2.063  70.300
   8     -381.8641988 0.76923E-02    -381.8565066 0.20876E-01    -381.8773825   8.926   8.897   1.769  81.949
   4     -381.8773825  3.0816        -378.7957951  2.4579        -381.2537041   6.857   6.130  29.170   4.971
   7     -381.2537041 0.11003        -381.1436711 0.16828E-01    -381.1604994   1.036   1.033  39.662   3.656
  10     -381.1604994 0.56475E-01    -381.1040246 0.30879E-02    -381.1071125   2.374   2.359   2.360  61.436

 Number of TS in the path       =     13
 Number of cycles               =      6

 Elapsed time=                               197.75
 OPTIM> # of energy calls=                         24 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             87675 time=         104.42 %= 52.8
 OPTIM> # of energy+gradient+Hessian calls=       459 time=           1.84 %=  0.9
