
 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 10:34:39 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=    -385.8946338     RMS force=    0.8767091115E-06
 OPTIM> Final energy  =    -387.1446599     RMS force=    0.8309702819E-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      22.97652377    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     11512.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.56     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    212 fraction=    0.990000 images=     5 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    237 steps, energy/image=    -370.0337953     RMS=2.999676749     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   37.14     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 385 RMS= 1.5210 Dev= 2.43% S= 26.38 time= 5.89
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.13

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1183 steps. Energy=    -387.7418332       time=       3.67
 Minus side of path:                     957 steps. Energy=    -385.9119519       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7418332  2.3319         -385.4099322 0.50202         -385.9119519  23.831  19.742   4.590  31.592
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     3    4 from     0.81090E-02 to     0.81421E-02 ref=     1.0418    
 checkperc> Increasing con cutoff atoms     7    8 from     0.44737E-02 to     0.45507E-02 ref=    0.96593    
 checkperc> Increasing con cutoff atoms    58   59 from     0.10143E-01 to     0.10930E-01 ref=     2.1536    
 checkperc> Increasing con cutoff atoms   107  108 from     0.48936E-02 to     0.49860E-02 ref=    0.98218    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1702.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78     3     4        3.93     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   121
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   139
 intlbfgs> Backtracking      2 steps, current active atoms=   145
 intlbfgs> Backtracking      3 steps, current active atoms=   145
 intlbfgs> Backtracking      4 steps, current active atoms=   143
 intlbfgs> Backtracking      5 steps, current active atoms=   145
 intlbfgs> Backtracking      6 steps, current active atoms=   145
 intlbfgs> Backtracking      7 steps, current active atoms=   145
 intlbfgs> Backtracking      8 steps, current active atoms=   145
 intlbfgs> Backtracking      9 steps, current active atoms=   143
 intlbfgs> Backtracking     10 steps, current active atoms=   142
 intlbfgs> switch on true potential at step   3200 fraction=    0.990000 images=     3 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   3225 steps, energy/image=    -375.9737795     RMS=2.322605083     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   14.89     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.4555 Dev= 0.71% S= 16.28 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   7.73

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     998 steps. Energy=    -387.1446599       time=       2.58
 Minus side of path:                    1191 steps. Energy=    -392.2400972       time=       4.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1446599  5.3234         -381.8212243  10.419         -392.2400972  27.536  18.042   4.826  30.047
        Known (#2)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms     7    8 from     0.45507E-02 to     0.45771E-02 ref=    0.96593    
 checkperc> Increasing con cutoff atoms    51   54 from     0.48609E-01 to     0.49982E-01 ref=     2.7964    
 checkperc> Increasing con cutoff atoms   118  120 from     0.65305E-01 to     0.78466E-01 ref=     2.5928    
 checkperc> Increasing con cutoff atoms   119  120 from     0.48814E-02 to     0.99327E-02 ref=     1.5270    
 checkperc> Increasing con cutoff atoms   119  121 from     0.37845E-01 to     0.47644E-01 ref=     2.6133    
 checkperc> Increasing con cutoff atoms   119  122 from     0.17202E-01 to     0.26493E-01 ref=     3.6309    
 checkperc> Increasing con cutoff atoms   119  123 from     0.88491E-01 to     0.10460     ref=     3.2899    
 checkperc> Increasing con cutoff atoms   119  127 from     0.39106E-01 to     0.55184E-01 ref=     4.9020    
 checkperc> Increasing con cutoff atoms   119  128 from     0.89869E-01 to     0.10943     ref=     4.6272    
 checkperc> Increasing con cutoff atoms   119  129 from     0.70808E-01 to     0.90979E-01 ref=     5.2813    
 checkperc> Increasing con cutoff atoms   120  121 from     0.60051E-02 to     0.70222E-02 ref=     1.3731    
 checkperc> Increasing con cutoff atoms   120  122 from     0.46023E-02 to     0.81991E-02 ref=     2.1266    
 checkperc> Increasing con cutoff atoms   120  123 from     0.20374E-01 to     0.22003E-01 ref=     2.5262    
 checkperc> Increasing con cutoff atoms   120  127 from     0.16023E-01 to     0.19167E-01 ref=     3.4439    
 checkperc> Increasing con cutoff atoms   120  129 from     0.23774E-01 to     0.26754E-01 ref=     4.0204    
 checkperc> Increasing con cutoff atoms   121  127 from     0.62028E-02 to     0.66949E-02 ref=     2.4054    
 checkperc> Increasing con cutoff atoms   121  129 from     0.10385E-01 to     0.10396E-01 ref=     2.7201    
 checkperc> Increasing con cutoff atoms   122  125 from     0.18412E-02 to     0.25265E-02 ref=     1.3371    
 checkperc> Increasing con cutoff atoms   122  128 from     0.61825E-02 to     0.63288E-02 ref=     2.7038    
 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=   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=    -382.0124813     RMS=.6305564505E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   6.733     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4299 Dev= 0.64% S= 3.94 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     953 steps. Energy=    -385.8946338       time=       3.01
 Minus side of path:                     990 steps. Energy=    -385.9119519       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8946338 0.15216E-01     -385.8794178 0.32534E-01     -385.9119519   4.108   3.935   1.886  76.888
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3170.4    
 decide> The unconnected minima in the chain and their distances are:
     5       14.68     3 
 

 tryconnect> Interpolation for minima 3_S 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=   110
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -344.9651291     RMS=15.22809162     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   22.12     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.0740 Dev= 0.63% S= 15.59 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  10.68

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     895 steps. Energy=    -388.4886549       time=       2.92
 Minus side of path:                     825 steps. Energy=    -386.6966844       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4886549  2.3733         -386.1153518 0.58133         -386.6966844  10.366   9.521   2.252  64.384
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     4    5 from     0.13922E-01 to     0.15030E-01 ref=     2.0888    
 checkperc> Increasing con cutoff atoms     7    8 from     0.45771E-02 to     0.46255E-02 ref=    0.96593    
 checkperc> Increasing con cutoff atoms    27   29 from     0.33634E-02 to     0.34198E-02 ref=     1.4536    
 checkperc> Increasing con cutoff atoms    38   50 from     0.65993E-02 to     0.67012E-02 ref=     1.5250    
 checkperc> Increasing con cutoff atoms    38   52 from     0.39493E-01 to     0.40366E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    38   53 from     0.77078E-01 to     0.77859E-01 ref=     2.4918    
 checkperc> Increasing con cutoff atoms    51   52 from     0.13589E-01 to     0.14640E-01 ref=     2.2496    
 checkperc> Increasing con cutoff atoms    58   59 from     0.10930E-01 to     0.13269E-01 ref=     2.1536    
 checkperc> Increasing con cutoff atoms   107  114 from     0.76446E-01 to     0.94811E-01 ref=     2.4840    
 checkperc> Increasing con cutoff atoms     4    5 from     0.15030E-01 to     0.15254E-01 ref=     2.0888    
 checkperc> Increasing con cutoff atoms     7    8 from     0.46255E-02 to     0.46532E-02 ref=    0.96593    
 checkperc> Increasing con cutoff atoms    15   21 from     0.10009E-01 to     0.15566E-01 ref=     3.1116    
 checkperc> Increasing con cutoff atoms    51   54 from     0.49982E-01 to     0.51028E-01 ref=     2.7964    
 checkperc> Increasing con cutoff atoms    58   59 from     0.13269E-01 to     0.14985E-01 ref=     2.1536    
 checkperc> Increasing con cutoff atoms   131  133 from     0.18214E-01 to     0.18226E-01 ref=     3.0973    
 checkperc> Increasing con cutoff atoms   132  134 from     0.45273E-02 to     0.66018E-02 ref=     1.4567    
 checkperc> Increasing con cutoff atoms   132  144 from     0.12880     to     0.13796     ref=     2.8758    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3282.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   121
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    314 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    339 steps, energy/image=    -129.7889136     RMS=28.99822002     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   23.78     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1363 Dev= 4.69% S= 23.44 time= 25.53
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  12.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     935 steps. Energy=    -386.9056522       time=       2.59
 Minus side of path:                     955 steps. Energy=    -387.1446599       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9056522  1.2199         -385.6857351  1.4589         -387.1446599  13.355  10.920   2.497  58.061
        *NEW* (Placed in 8)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    39   50 from     0.29010E-01 to     0.29222E-01 ref=     2.5089    
 checkperc> Increasing con cutoff atoms    51   54 from     0.51028E-01 to     0.51367E-01 ref=     2.7964    
 checkperc> Increasing con cutoff atoms   109  116 from     0.54721E-01 to     0.56009E-01 ref=     2.4525    
 checkperc> Increasing con cutoff atoms   109  117 from     0.98636E-01 to     0.10541     ref=     2.5330    
 checkperc> Increasing con cutoff atoms   114  117 from     0.22915E-01 to     0.28127E-01 ref=     1.9961    
 checkperc> Increasing con cutoff atoms   121  126 from     0.90328E-02 to     0.12876E-01 ref=     3.1833    
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1839.9    
 decide> The unconnected minima in the chain and their distances are:
     8       12.21     3 
 

 tryconnect> Interpolation for minima 3_S and 8_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=   130
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   144
 intlbfgs> switch on true potential at step    815 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    840 steps, energy/image=     812.1096100     RMS=536.0792634     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   19.47     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.3610 Dev= 1.93% S= 19.23 time= 1.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        183
 DNEB run yielded 1 true transition state(s) time=  17.54

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1153 steps. Energy=    -398.1410879       time=       3.29
 Minus side of path:                     920 steps. Energy=    -390.3780033       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.1410879  7.7956         -390.3454414 0.32562E-01     -390.3780033  15.781  15.370   4.598  31.539
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    78   80 from     0.46472E-02 to     0.48215E-02 ref=     1.4560    
 checkperc> Increasing con cutoff atoms   105  108 from     0.25293E-01 to     0.26662E-01 ref=     2.0015    
 checkperc> Increasing con cutoff atoms   109  111 from     0.36462E-01 to     0.36476E-01 ref=     2.3908    
 checkperc> Increasing con cutoff atoms   109  113 from     0.28562E-01 to     0.31205E-01 ref=     2.5642    
 checkperc> Increasing con cutoff atoms   118  132 from     0.52835E-01 to     0.53742E-01 ref=     2.4332    
 checkperc> Increasing con cutoff atoms   118  133 from     0.90372E-01 to     0.90750E-01 ref=     2.5245    
 checkperc> Increasing con cutoff atoms   118  134 from     0.43107E-01 to     0.43442E-01 ref=     3.8206    
 checkperc> Increasing con cutoff atoms   121  124 from     0.60668E-02 to     0.73423E-02 ref=     2.2639    
 checkperc> Increasing con cutoff atoms   122  126 from     0.12142E-01 to     0.13789E-01 ref=     2.0796    
 checkperc> Increasing con cutoff atoms    62   66 from     0.53930E-01 to     0.54956E-01 ref=     3.7910    
 checkperc> Increasing con cutoff atoms    64   71 from     0.57758E-02 to     0.65789E-02 ref=     1.5273    
 checkperc> Increasing con cutoff atoms    78   80 from     0.48215E-02 to     0.52901E-02 ref=     1.4560    
 checkperc> Increasing con cutoff atoms    80   93 from     0.31068E-01 to     0.40289E-01 ref=     3.8068    
 checkperc> Increasing con cutoff atoms    84   86 from     0.35522E-01 to     0.36179E-01 ref=     2.0803    
 checkperc> Increasing con cutoff atoms    90   92 from     0.20391E-01 to     0.32628E-01 ref=     3.1084    
 checkperc> Increasing con cutoff atoms   120  126 from     0.12102E-01 to     0.12334E-01 ref=     3.1139    
 checkperc> Increasing con cutoff atoms   121  126 from     0.12876E-01 to     0.13158E-01 ref=     3.1833    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3679.8    
 decide> The unconnected minima in the chain and their distances are:
     8       12.21     3 
 

 tryconnect> Interpolation for minima 3_S and 8_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=   130
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   145
 intlbfgs> switch on true potential at step    516 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    541 steps, energy/image=    -227.8806815     RMS=65.73044573     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   27.22     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.1251 Dev= 5.85% S= 31.83 time= 25.52
 Following    2 images are candidates for TS:    9   18  
 Converged to TS (number of iterations):        170
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=  17.62

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     860 steps. Energy=    -388.1272167       time=       2.52
 Minus side of path:                     865 steps. Energy=    -389.4532379       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167 0.20610         -387.9211179  1.5321         -389.4532379   4.953   4.486   9.339  15.526
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    16   20 from     0.37606E-02 to     0.37693E-02 ref=     2.2379    
 checkperc> Increasing con cutoff atoms    18   21 from     0.17138E-01 to     0.18843E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    21   22 from     0.27715E-01 to     0.27995E-01 ref=     2.6996    
 checkperc> Increasing con cutoff atoms    21   23 from     0.25999E-01 to     0.27761E-01 ref=     4.7110    
 checkperc> Increasing con cutoff atoms    21   24 from     0.29462E-01 to     0.32097E-01 ref=     4.0344    
 checkperc> Increasing con cutoff atoms    36   38 from     0.34052E-02 to     0.42393E-02 ref=     1.4561    
 checkperc> Increasing con cutoff atoms    38   50 from     0.67012E-02 to     0.72525E-02 ref=     1.5250    
 checkperc> Increasing con cutoff atoms    38   53 from     0.77859E-01 to     0.79455E-01 ref=     2.4918    
 checkperc> Increasing con cutoff atoms    51   52 from     0.14640E-01 to     0.16519E-01 ref=     2.2496    
 checkperc> Increasing con cutoff atoms    51   53 from     0.16827E-01 to     0.20083E-01 ref=     3.1097    
 checkperc> Increasing con cutoff atoms   119  126 from     0.31031E-01 to     0.34633E-01 ref=     4.5210    
 checkperc> Increasing con cutoff atoms   120  124 from     0.35062E-02 to     0.36413E-02 ref=     1.3813    
 checkperc> Increasing con cutoff atoms   120  126 from     0.12334E-01 to     0.17559E-01 ref=     3.1139    
 checkperc> Increasing con cutoff atoms   124  126 from     0.14135E-01 to     0.14559E-01 ref=     2.0489    
 checkperc> Increasing con cutoff atoms   126  127 from     0.34631E-01 to     0.36815E-01 ref=     2.6982    
 checkperc> Increasing con cutoff atoms   126  129 from     0.40764E-01 to     0.42165E-01 ref=     4.0389    
 checkperc> Increasing con cutoff atoms   130  131 from     0.26374E-02 to     0.28533E-02 ref=     1.2325    
 checkperc> Increasing con cutoff atoms    13   14 from     0.60814E-02 to     0.62177E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    18   21 from     0.18843E-01 to     0.19219E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    51   54 from     0.51367E-01 to     0.53635E-01 ref=     2.7964    
 checkperc> Increasing con cutoff atoms    78   80 from     0.52901E-02 to     0.53846E-02 ref=     1.4560    
 checkperc> Increasing con cutoff atoms   130  131 from     0.28533E-02 to     0.31961E-02 ref=     1.2325    
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     965 steps. Energy=    -385.9239400       time=       2.51
 Minus side of path:                    1240 steps. Energy=    -387.9694160       time=       3.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400  1.8754         -384.0485832  3.9208         -387.9694160  28.652  22.294   3.295  44.012
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms   109  116 from     0.56009E-01 to     0.65353E-01 ref=     2.4525    
 checkperc> Increasing con cutoff atoms   109  117 from     0.10541     to     0.10945     ref=     2.5330    
 checkperc> Increasing con cutoff atoms   109  118 from     0.52595E-01 to     0.63222E-01 ref=     3.8494    
 checkperc> Increasing con cutoff atoms   114  117 from     0.28127E-01 to     0.28579E-01 ref=     1.9961    
 checkperc> Increasing con cutoff atoms   120  126 from     0.17559E-01 to     0.17833E-01 ref=     3.1139    
 checkperc> Increasing con cutoff atoms   121  126 from     0.13158E-01 to     0.24115E-01 ref=     3.1833    
 checkperc> Increasing con cutoff atoms   122  126 from     0.13789E-01 to     0.15432E-01 ref=     2.0796    
 checkperc> Increasing con cutoff atoms   123  126 from     0.24579E-01 to     0.48223E-01 ref=     4.4076    
 checkperc> Increasing con cutoff atoms   126  127 from     0.36815E-01 to     0.44365E-01 ref=     2.6982    
 checkperc> Increasing con cutoff atoms   126  128 from     0.36452E-01 to     0.60622E-01 ref=     4.7164    
 checkperc> Increasing con cutoff atoms   126  129 from     0.42165E-01 to     0.60041E-01 ref=     4.0389    
 checkperc> Increasing con cutoff atoms    13   14 from     0.62177E-02 to     0.62638E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    16   20 from     0.37693E-02 to     0.37705E-02 ref=     2.2379    
 checkperc> Increasing con cutoff atoms    18   21 from     0.19219E-01 to     0.19251E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    21   23 from     0.27761E-01 to     0.27879E-01 ref=     4.7110    
 checkperc> Increasing con cutoff atoms    36   38 from     0.42393E-02 to     0.44486E-02 ref=     1.4561    
 checkperc> Increasing con cutoff atoms    38   50 from     0.72525E-02 to     0.75883E-02 ref=     1.5250    
 checkperc> Increasing con cutoff atoms    38   52 from     0.40366E-01 to     0.45358E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    38   53 from     0.79455E-01 to     0.91772E-01 ref=     2.4918    
 checkperc> Increasing con cutoff atoms    51   52 from     0.16519E-01 to     0.18085E-01 ref=     2.2496    
 checkperc> Increasing con cutoff atoms    51   53 from     0.20083E-01 to     0.23757E-01 ref=     3.1097    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3633.2    
 decide> The unconnected minima in the chain and their distances are:
     8       11.40    13    13       12.85     3 
 

 tryconnect> Interpolation for minima 8_F and 13_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=   111
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -348.6016820     RMS=13.67014101     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      8    13 dist=   17.93     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.0463 Dev= 0.31% S= 11.48 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.41

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     953 steps. Energy=    -385.9239400       time=       2.54
 Minus side of path:                     933 steps. Energy=    -386.9056522       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400 0.33716         -385.5867816  1.3189         -386.9056522  11.539  11.402   3.884  37.337
        Known (#13)                                             Known (#8)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 13_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=   122
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    175 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    200 steps, energy/image=    -223.6735376     RMS=12.83334397     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      3    13 dist=   19.49     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.5431 Dev= 0.60% S= 20.48 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   7.67

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     940 steps. Energy=    -386.9056522       time=       2.33
 Minus side of path:                     965 steps. Energy=    -390.9784786       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9056522  1.2189         -385.6867617  5.2917         -390.9784786  23.366  21.459   2.953  49.095
        Known (#8)                                              *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms     3    4 from     0.81421E-02 to     0.82620E-02 ref=     1.0418    
 checkperc> Increasing con cutoff atoms     4    5 from     0.15254E-01 to     0.15593E-01 ref=     2.0888    
 checkperc> Increasing con cutoff atoms    62   66 from     0.54956E-01 to     0.55014E-01 ref=     3.7910    
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4292.7    
 decide> The unconnected minima in the chain and their distances are:
    13       12.85     3 
 

 tryconnect> Interpolation for minima 3_S and 13_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=   122
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    121 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    146 steps, energy/image=    -369.4637463     RMS=.4713231331     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      3    13 dist=   40.50     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.1412 Dev= 15.41% S= 36.15 time= 25.42
 Following    3 images are candidates for TS:   10   18   23  
 Converged to TS (number of iterations):        154
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         20
 DNEB run yielded 3 true transition state(s) time=  21.43
 isnewts> transition state is the same as number        5 energy=     -385.6857351391
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        9 energy=     -385.5867816271
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     900 steps. Energy=    -387.1446599       time=       2.00
 Minus side of path:                     938 steps. Energy=    -389.2629551       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1446599  1.0256         -386.1190671  3.1439         -389.2629551   8.704   8.482  13.650  10.622
        Known (#2)                                              *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms   118  130 from     0.84047E-02 to     0.10554E-01 ref=     1.5268    
 checkperc> Increasing con cutoff atoms   131  132 from     0.17630E-01 to     0.18915E-01 ref=     2.2416    
 checkperc> Increasing con cutoff atoms   136  138 from     0.77433E-01 to     0.79727E-01 ref=     2.5162    
 Unconnected minimum 16 found its way to F set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     983 steps. Energy=    -387.1446599       time=       2.31
 Minus side of path:                     966 steps. Energy=    -387.1446599       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1446599  1.4589         -385.6857351  1.4589         -387.1446599  16.558   0.010   1.616  89.716
        Known (#2)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     960 steps. Energy=    -385.9239400       time=       2.29
 Minus side of path:                     926 steps. Energy=    -386.9056522       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400 0.33716         -385.5867816  1.3189         -386.9056522  11.539  11.402   3.877  37.398
        Known (#13)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3670.3    
 decide> The unconnected minima in the chain and their distances are:
    16       15.40     3 
 

 tryconnect> Interpolation for minima 3_S and 16_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=   100
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=    -161.1238047     RMS=56.34229742     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      3    16 dist=   23.35     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.1533 Dev= 3.06% S= 22.46 time= 2.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=   8.36

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     981 steps. Energy=    -390.3109461       time=       2.39
 Minus side of path:                     961 steps. Energy=    -387.7418332       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3109461  2.6437         -387.6672768 0.74556E-01     -387.7418332  22.789  21.335   1.902  76.219
        *NEW* (Placed in 17)                                    Known (#3)
 checkperc> Increasing con cutoff atoms    25   29 from     0.13779E-01 to     0.16320E-01 ref=     2.4463    
 checkperc> Increasing con cutoff atoms    27   29 from     0.34198E-02 to     0.63019E-02 ref=     1.4536    
 checkperc> Increasing con cutoff atoms    27   34 from     0.54168E-01 to     0.56867E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    33   34 from     0.48388E-01 to     0.49564E-01 ref=     3.8758    
 checkperc> Increasing con cutoff atoms    38   52 from     0.45358E-01 to     0.62082E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    38   53 from     0.91772E-01 to     0.12474     ref=     2.4918    
 checkperc> Increasing con cutoff atoms    38   54 from     0.32606E-01 to     0.35286E-01 ref=     3.8039    
 checkperc> Increasing con cutoff atoms    50   52 from     0.40376E-02 to     0.47442E-02 ref=     1.3337    
 checkperc> Increasing con cutoff atoms    55   57 from     0.38766E-01 to     0.42012E-01 ref=     2.5798    
 checkperc> Increasing con cutoff atoms    57   58 from     0.39229E-02 to     0.44173E-02 ref=     1.2326    
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     5903.9    
 decide> The unconnected minima in the chain and their distances are:
     5       11.06     7     7       16.55     3 
 

 tryconnect> Interpolation for minima 5_F and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   124
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -380.1127513     RMS=4.424744516     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   16.86     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 175 RMS= 0.2266 Dev= 1.13% S= 11.35 time= 1.26
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     822 steps. Energy=    -386.6966844       time=       1.82
 Minus side of path:                     953 steps. Energy=    -392.2400972       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6966844 0.83477E-01     -386.6132075  5.6269         -392.2400972  11.449  11.065   7.231  20.054
        Known (#7)                                              Known (#5)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 3_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -356.0027237     RMS=13.46455093     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   23.55     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.0493 Dev= 1.12% S= 17.29 time= 2.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   9.42

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1035 steps. Energy=    -392.1360941       time=       2.70
 Minus side of path:                     990 steps. Energy=    -388.4886549       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1360941  5.0702         -387.0659011  1.4228         -388.4886549  21.653  19.449   2.969  48.834
        *NEW* (Placed in 18)                                    Known (#6)
 checkperc> Increasing con cutoff atoms    27   29 from     0.63019E-02 to     0.66516E-02 ref=     1.4536    
 checkperc> Increasing con cutoff atoms    33   34 from     0.49564E-01 to     0.49773E-01 ref=     3.8758    
 checkperc> Increasing con cutoff atoms    36   39 from     0.18218E-01 to     0.21825E-01 ref=     2.4599    
 checkperc> Increasing con cutoff atoms    38   52 from     0.62082E-01 to     0.64966E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    38   53 from     0.12474     to     0.13610     ref=     2.4918    
 checkperc> Increasing con cutoff atoms    40   42 from     0.20607E-02 to     0.22639E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms    40   45 from     0.16331E-02 to     0.19217E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    50   52 from     0.47442E-02 to     0.49151E-02 ref=     1.3337    
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3501.2    
 decide> The unconnected minima in the chain and their distances are:
    18       15.17    17 
 

 tryconnect> Interpolation for minima 17_S and 18_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=    94
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -329.7817752     RMS=24.27897617     images=   3
 intlbfgs> First  minimum number     17
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     17    18 dist=   23.52     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.0524 Dev= 0.50% S= 15.46 time= 2.56
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     822 steps. Energy=    -392.1360941       time=       1.87
 Minus side of path:                     803 steps. Energy=    -392.1166303       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1360941 0.57412E-01     -392.0786823 0.37948E-01     -392.1166303   1.178   1.175   7.264  19.962
        Known (#18)                                             *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms    33   34 from     0.49773E-01 to     0.50199E-01 ref=     3.8758    
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     3380.6    
 decide> The unconnected minima in the chain and their distances are:
    19       14.99    17 
 

 tryconnect> Interpolation for minima 17_S and 19_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=    95
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -375.2894574     RMS=3.090281398     images=   3
 intlbfgs> First  minimum number     17
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     17    19 dist=   21.27     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.1181 Dev= 0.33% S= 15.21 time= 1.88
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.78

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     887 steps. Energy=    -392.1166303       time=       2.10
 Minus side of path:                     916 steps. Energy=    -390.3109461       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1166303  3.1242         -388.9924185  1.3185         -390.3109461  16.939  14.994   3.611  40.153
        Known (#19)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -385.8946338 0.15216E-01    -385.8794178 0.32534E-01    -385.9119519   4.108   3.935   1.886  76.888
   1     -385.9119519 0.50202        -385.4099322  2.3319        -387.7418332  23.831  19.742   4.590  31.592
  14     -387.7418332 0.74556E-01    -387.6672768  2.6437        -390.3109461  22.789  21.335   1.902  76.219
  18     -390.3109461  1.3185        -388.9924185  3.1242        -392.1166303  16.939  14.994   3.611  40.153
  17     -392.1166303 0.37948E-01    -392.0786823 0.57412E-01    -392.1360941   1.178   1.175   7.264  19.962
  16     -392.1360941  5.0702        -387.0659011  1.4228        -388.4886549  21.653  19.449   2.969  48.834
   4     -388.4886549  2.3733        -386.1153518 0.58133        -386.6966844  10.366   9.521   2.252  64.384
  15     -386.6966844 0.83477E-01    -386.6132075  5.6269        -392.2400972  11.449  11.065   7.231  20.054
   2     -392.2400972  10.419        -381.8212243  5.3234        -387.1446599  27.536  18.042   4.826  30.047

 Number of TS in the path       =      9
 Number of cycles               =     12

 Elapsed time=                               336.69
 OPTIM> # of energy calls=                         30 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            128556 time=         173.41 %= 51.5
 OPTIM> # of energy+gradient+Hessian calls=      1448 time=           6.62 %=  2.0
