
 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 10:34:20 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=    -380.8748726     RMS force=    0.8653154943E-06
 OPTIM> Final energy  =    -382.8891099     RMS force=    0.9920209105E-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      8.525602137    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     571.29    
 decide> The unconnected minima in the chain and their distances are:
     2        8.29     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     55 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -374.8261427     RMS=.6520859546     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   13.14     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.9031 Dev= 0.84% S= 9.61 time= 0.42
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):        119
 DNEB run yielded 2 true transition state(s) time=  15.03

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     942 steps. Energy=    -380.8748726       time=       2.82
 Minus side of path:                    1119 steps. Energy=    -387.4391512       time=       3.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.8748726 0.37300         -380.5018694  6.9373         -387.4391512  21.110  12.285   2.658  54.560
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms   105  110 from     0.13917     to     0.15323     ref=     3.6079    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     967 steps. Energy=    -382.8891099       time=       3.79
 Minus side of path:                     979 steps. Energy=    -386.0223247       time=       3.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8891099  1.2660         -381.6231035  4.3992         -386.0223247  31.805  23.422   5.228  27.733
        Known (#2)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    97   99 from     0.67005E-02 to     0.67553E-02 ref=     2.1487    
 checkperc> Increasing con cutoff atoms   110  112 from     0.40841E-01 to     0.54254E-01 ref=     1.9615    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1142.6    
 decide> The unconnected minima in the chain and their distances are:
     2        8.29     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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     47 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     72 steps, energy/image=    -376.4852679     RMS=1.626330570     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   14.27     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0467 Dev= 5.14% S= 15.49 time= 24.95
 Following    2 images are candidates for TS:    5   18  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=  10.54

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     872 steps. Energy=    -380.6014501       time=       2.70
 Minus side of path:                     914 steps. Energy=    -380.8748726       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6014501 0.37776E-01     -380.5636738 0.31120         -380.8748726   8.150   8.085   3.267  44.385
        *NEW* (Placed in 5)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    65   66 from     0.47701E-02 to     0.50249E-02 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    96   98 from     0.17795E-02 to     0.18128E-02 ref=     1.3736    
 checkperc> Increasing con cutoff atoms    96  100 from     0.49572E-02 to     0.80248E-02 ref=     2.2373    
 checkperc> Increasing con cutoff atoms    97  101 from     0.14240E-01 to     0.15735E-01 ref=     2.0797    
 checkperc> Increasing con cutoff atoms    97  102 from     0.19089E-02 to     0.19757E-02 ref=     1.3713    
 checkperc> Increasing con cutoff atoms    98  101 from     0.39564E-01 to     0.54052E-01 ref=     4.3986    
 checkperc> Increasing con cutoff atoms   101  102 from     0.47538E-01 to     0.60612E-01 ref=     2.6969    
 checkperc> Increasing con cutoff atoms   101  103 from     0.53407E-01 to     0.73527E-01 ref=     4.7059    
 checkperc> Increasing con cutoff atoms   101  104 from     0.58318E-01 to     0.77793E-01 ref=     4.0307    
 checkperc> Increasing con cutoff atoms   105  110 from     0.15323     to     0.16390     ref=     3.6079    
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     900 steps. Energy=    -386.3629578       time=       3.04
 Minus side of path:                     908 steps. Energy=    -382.8593658       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3629578  4.7904         -381.5725685  1.2868         -382.8593658   4.302   3.868   6.151  23.573
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   105  110 from     0.16390     to     0.17277     ref=     3.6079    
 checkperc> Increasing con cutoff atoms   118  131 from     0.32471E-01 to     0.33032E-01 ref=     2.4169    
 checkperc> Increasing con cutoff atoms    94   97 from     0.14296E-01 to     0.14495E-01 ref=     3.6298    
 checkperc> Increasing con cutoff atoms   134  143 from     0.42371E-02 to     0.48810E-02 ref=     1.5289    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1962.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.51     5 
 

 tryconnect> Interpolation for minima 2_F and 5_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=   117
 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=    -374.0061258     RMS=.9237455094     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   15.65     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.2064 Dev= 0.98% S= 13.99 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   7.79

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     918 steps. Energy=    -385.1148930       time=       2.67
 Minus side of path:                     952 steps. Energy=    -382.6031887       time=       2.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1148930  2.9838         -382.1311269 0.47206         -382.6031887   5.849   4.464  15.103   9.601
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms   105  110 from     0.17277     to     0.18559     ref=     3.6079    
 checkperc> Increasing con cutoff atoms   137  138 from     0.71233E-02 to     0.10135E-01 ref=     1.5254    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3384.1    
 decide> The unconnected minima in the chain and their distances are:
     2       15.00     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=   112
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    120 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    145 steps, energy/image=    -375.3547792     RMS=2.171136105     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   19.05     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2014 Dev= 1.82% S= 17.65 time= 1.17
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=   9.19

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     944 steps. Energy=    -382.8891099       time=       2.34
 Minus side of path:                     983 steps. Energy=    -383.3117339       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8891099  2.6936         -380.1955125  3.1162         -383.3117339   6.599   4.865  37.581   3.858
        Known (#2)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms   132  145 from     0.13052     to     0.13295     ref=     3.4546    
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     939 steps. Energy=    -387.4391512       time=       2.77
 Minus side of path:                     929 steps. Energy=    -386.5131680       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4391512  3.5973         -383.8418460  2.6713         -386.5131680   7.262   5.088  12.592  11.515
        Known (#3)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    97   99 from     0.67553E-02 to     0.69240E-02 ref=     2.1487    
 checkperc> Increasing con cutoff atoms   105  110 from     0.18559     to     0.19130     ref=     3.6079    
 checkperc> Increasing con cutoff atoms   138  142 from     0.53042E-01 to     0.53251E-01 ref=     2.0975    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     277.53    
 decide> The unconnected minima in the chain and their distances are:
    10        6.52     1 
 

 tryconnect> Interpolation for minima 1_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=   138
 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=    -375.3867697     RMS=.6011326298     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   9.650     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.6523 Dev= 1.06% S= 7.27 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.35
 isnewts> transition state is the same as number        1 energy=     -380.5018693957
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1126 steps. Energy=    -387.3980381       time=       4.81
 Minus side of path:                     934 steps. Energy=    -380.8748726       time=       2.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3980381  6.8962         -380.5018694 0.37300         -380.8748726  20.897  12.104   2.650  54.723
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     555.05    
 decide> The unconnected minima in the chain and their distances are:
    10        6.52     1 
 

 tryconnect> Interpolation for minima 1_S and 10_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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -376.4417680     RMS=.5580767222     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   10.51     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.1386 Dev= 5.06% S= 12.79 time= 24.35
 Following    2 images are candidates for TS:    7   18  
 Converged to TS (number of iterations):         81
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=  11.17

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1078 steps. Energy=    -386.4470721       time=       5.18
 Minus side of path:                    1043 steps. Energy=    -386.5131680       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4470721  4.6790         -381.7681158  4.7451         -386.5131680  37.781  29.393   6.251  23.196
        *NEW* (Placed in 13)                                    Known (#11)
 checkperc> Increasing con cutoff atoms   110  112 from     0.54254E-01 to     0.54351E-01 ref=     1.9615    
 checkperc> Increasing con cutoff atoms   130  131 from     0.30364E-02 to     0.30847E-02 ref=     1.2328    
 Unconnected minimum 13 found its way to S set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     958 steps. Energy=    -383.3117339       time=       2.61
 Minus side of path:                     973 steps. Energy=    -387.9195913       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3117339  4.8412         -378.4705433  9.4490         -387.9195913  17.208  14.272   9.105  15.925
        Known (#10)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     96.500    
 decide> The unconnected minima in the chain and their distances are:
    14        4.58    11 
 

 tryconnect> Interpolation for minima 11_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -380.7064738     RMS=.7450437049     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     11    14 dist=   5.861     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4140 Dev= 0.66% S= 4.85 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.96

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     947 steps. Energy=    -384.0431959       time=       2.24
 Minus side of path:                     925 steps. Energy=    -386.5131680       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0431959  1.5172         -382.5260112  3.9872         -386.5131680   6.003   5.214  12.328  11.762
        *NEW* (Placed in 15)                                    Known (#11)
 checkperc> Increasing con cutoff atoms   105  110 from     0.19130     to     0.19869     ref=     3.6079    
 checkperc> Increasing con cutoff atoms   118  131 from     0.33032E-01 to     0.35304E-01 ref=     2.4169    
 checkperc> Increasing con cutoff atoms   118  134 from     0.39960E-01 to     0.40640E-01 ref=     3.8126    
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     72.112    
 decide> The unconnected minima in the chain and their distances are:
    14        4.16    15 
 

 tryconnect> Interpolation for minima 14_F and 15_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=   142
 intlbfgs> Freezing    130 atoms
 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=    -382.8846139     RMS=1.162589519     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     14    15 dist=   4.869     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2886 Dev= 0.91% S= 4.30 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     944 steps. Energy=    -384.0431959       time=       2.35
 Minus side of path:                     915 steps. Energy=    -387.9195913       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0431959 0.25666         -383.7865341  4.1331         -387.9195913   4.385   4.158  14.044  10.325
        Known (#15)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -380.8748726 0.37300        -380.5018694  6.9373        -387.4391512  21.110  12.285   2.658  54.560
   7     -387.4391512  3.5973        -383.8418460  2.6713        -386.5131680   7.262   5.088  12.592  11.515
  11     -386.5131680  3.9872        -382.5260112  1.5172        -384.0431959   6.003   5.214  12.328  11.762
  12     -384.0431959 0.25666        -383.7865341  4.1331        -387.9195913   4.385   4.158  14.044  10.325
  10     -387.9195913  9.4490        -378.4705433  4.8412        -383.3117339  17.208  14.272   9.105  15.925
   6     -383.3117339  3.1162        -380.1955125  2.6936        -382.8891099   6.599   4.865  37.581   3.858

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

 Elapsed time=                               193.41
 OPTIM> # of energy calls=                         16 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             75515 time=          97.37 %= 50.3
 OPTIM> # of energy+gradient+Hessian calls=       587 time=           2.68 %=  1.4
