
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp29.ch.
                 Created on  5/28/12 at 10:33:25 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=    -385.6845692     RMS force=    0.8484448404E-06
 OPTIM> Final energy  =    -385.3214596     RMS force=    0.7933364689E-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      33.04637123    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     28710.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.59     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    202 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    227 steps, energy/image=    -362.7374012     RMS=2.225730035     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   39.58     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 385 RMS= 0.0936 Dev= 4.28% S= 36.85 time= 5.50
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.68

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     941 steps. Energy=    -385.3214596       time=       2.58
 Minus side of path:                     882 steps. Energy=    -385.2228863       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3214596 0.10698         -385.2144775 0.84088E-02     -385.2228863   1.334   1.330  20.504   7.072
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     27320.    
 decide> The unconnected minima in the chain and their distances are:
     3       30.08     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   135
 intlbfgs> Backtracking      2 steps, current active atoms=   135
 intlbfgs> Backtracking      3 steps, current active atoms=   137
 intlbfgs> switch on true potential at step   2225 fraction=    0.990000 images=     5 time=       1.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   2250 steps, energy/image=    -85.08636166     RMS=13.00008445     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   39.82     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0820 Dev= 1.68% S= 45.25 time= 5.47
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         88
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         95
 DNEB run yielded 2 true transition state(s) time=  18.29

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1036 steps. Energy=    -384.8308821       time=       3.65
 Minus side of path:                     976 steps. Energy=    -384.7235340       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.8308821  2.0588         -382.7720995  1.9514         -384.7235340  23.267  20.037   2.852  50.834
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    17   20 from     0.16301E-02 to     0.17052E-02 ref=     1.3377    
 checkperc> Increasing con cutoff atoms    96  102 from     0.61388E-02 to     0.63103E-02 ref=     2.4035    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1111 steps. Energy=    -385.2228863       time=       4.02
 Minus side of path:                     971 steps. Energy=    -383.8727227       time=       3.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2228863  3.1809         -382.0419770  1.8307         -383.8727227  18.723  16.199   5.699  25.444
        Known (#3)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    80   89 from     0.79437E-02 to     0.79880E-02 ref=     1.5266    
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     12348.    
 decide> The unconnected minima in the chain and their distances are:
     3       19.52     5     5       16.89     1 
 

 tryconnect> Interpolation for minima 3_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=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    124 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    149 steps, energy/image=    -367.4975181     RMS=2.877015628     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   25.18     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 1.2215 Dev= 1.74% S= 20.81 time= 2.16
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     942 steps. Energy=    -383.8822527       time=       2.93
 Minus side of path:                     970 steps. Energy=    -384.1762737       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8822527 0.50530         -383.3769530 0.79932         -384.1762737  19.034  17.810   3.052  47.509
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    17   20 from     0.17052E-02 to     0.17113E-02 ref=     1.3377    
 checkperc> Increasing con cutoff atoms    96  102 from     0.63103E-02 to     0.64044E-02 ref=     2.4035    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   112
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   124
 intlbfgs> Backtracking      2 steps, current active atoms=   125
 intlbfgs> Backtracking      3 steps, current active atoms=   127
 intlbfgs> Backtracking      4 steps, current active atoms=   135
 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> switch on true potential at step   2965 fraction=    0.990000 images=     3 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   2990 steps, energy/image=     1605.619556     RMS=23.20299562     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   22.51     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.3090 Dev= 1.28% S= 22.85 time= 1.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=  11.28
 isnewts> transition state is the same as number        2 energy=     -382.7720995190
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1036 steps. Energy=    -384.8308821       time=       3.80
 Minus side of path:                     983 steps. Energy=    -384.7235340       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.8308821  2.0588         -382.7720995  1.9514         -384.7235340  23.268  20.038   2.853  50.826
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     4816.6    
 decide> The unconnected minima in the chain and their distances are:
     3        2.99     7     8       16.79     1 
 

 tryconnect> Interpolation for minima 3_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=   144
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -381.2869321     RMS=.9586393738E-01 images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   4.051     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.4013 Dev= 0.34% S= 3.07 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.81

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     907 steps. Energy=    -383.8822527       time=       1.99
 Minus side of path:                     960 steps. Energy=    -385.2228863       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8822527 0.32450         -383.5577485  1.6651         -385.2228863   3.189   2.992  13.994  10.361
        Known (#7)                                              Known (#3)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 1_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=   110
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   121
 intlbfgs> switch on true potential at step    944 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    969 steps, energy/image=     3184.539424     RMS=30.84005327     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   25.27     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.1452 Dev= 1.01% S= 23.39 time= 2.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  10.06

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1018 steps. Energy=    -384.4010838       time=       2.61
 Minus side of path:                     985 steps. Energy=    -384.1762737       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4010838  2.1361         -382.2650117  1.9113         -384.1762737  22.984  19.944   2.850  50.880
        *NEW* (Placed in 9)                                     Known (#8)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     9579.6    
 decide> The unconnected minima in the chain and their distances are:
     8       16.79     1 
 

 tryconnect> Interpolation for minima 1_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=   110
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   129
 intlbfgs> Backtracking      2 steps, current active atoms=   131
 intlbfgs> switch on true potential at step    697 fraction=    0.990000 images=    15 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    722 steps, energy/image=     186.6726620     RMS=4.178316787     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   32.53     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.1018 Dev= 5.35% S= 32.02 time= 23.78
 Following    2 images are candidates for TS:   13   16  
 Converged to TS (number of iterations):        123
 Converged to TS (number of iterations):        101
 DNEB run yielded 2 true transition state(s) time=  18.59
 isnewts> transition state is the same as number        2 energy=     -382.7720995190
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        7 energy=     -382.2650116625
 tryconnect> Try the path again for ts      2 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:                    1036 steps. Energy=    -384.4010838       time=       2.47
 Minus side of path:                     984 steps. Energy=    -384.1762737       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4010838  2.1361         -382.2650117  1.9113         -384.1762737  22.984  19.944   2.851  50.853
        Known (#9)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     9839.1    
 decide> The unconnected minima in the chain and their distances are:
     9        4.14     4     5       16.89     1 
 

 tryconnect> Interpolation for minima 4_U and 9_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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -379.1833684     RMS=4.587066939     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   11.57     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 0.6065 Dev= 4.39% S= 4.55 time= 0.40
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  11.09

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     882 steps. Energy=    -384.5754890       time=       1.93
 Minus side of path:                     964 steps. Energy=    -384.8308821       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5754890 0.11396E-04     -384.5754776 0.25540         -384.8308821   4.171   4.169   2.292  63.277
        *NEW* (Placed in 10)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_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=   112
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   125
 intlbfgs> Backtracking      2 steps, current active atoms=   126
 intlbfgs> Backtracking      3 steps, current active atoms=   126
 intlbfgs> Backtracking      4 steps, current active atoms=   134
 intlbfgs> switch on true potential at step   1094 fraction=    0.990000 images=    15 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1119 steps, energy/image=     146.2542019     RMS=11.17905400     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   32.26     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0674 Dev= 6.04% S= 32.38 time= 24.14
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   8.12
 isnewts> transition state is the same as number        2 energy=     -382.7720995189
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     21158.    
 decide> The unconnected minima in the chain and their distances are:
     9       27.63     1 
 

 tryconnect> Interpolation for minima 1_S and 9_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=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    234 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    259 steps, energy/image=    -367.7869482     RMS=1.707683939     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   37.19     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 385 RMS= 0.1728 Dev= 2.65% S= 30.71 time= 5.52
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=   8.33

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     975 steps. Energy=    -383.9404764       time=       2.38
 Minus side of path:                    1027 steps. Energy=    -384.4010838       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9404764 0.24849E-01     -383.9156271 0.48546         -384.4010838   9.665   9.111   2.491  58.219
        *NEW* (Placed in 11)                                    Known (#9)
 checkperc> Increasing con cutoff atoms    80   89 from     0.79880E-02 to     0.80452E-02 ref=     1.5266    
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     17863.    
 decide> The unconnected minima in the chain and their distances are:
    11       26.11     1 
 

 tryconnect> Interpolation for minima 1_S and 11_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=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    161 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    186 steps, energy/image=    -340.4037370     RMS=1.853055657     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   41.82     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 420 RMS= 0.0899 Dev= 1.80% S= 29.72 time= 6.42
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   7.03

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1115 steps. Energy=    -385.0762114       time=       3.13
 Minus side of path:                    1040 steps. Energy=    -383.7736900       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0762114  2.1101         -382.9661332 0.80756         -383.7736900  34.655  25.725   2.745  52.831
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     512.92    
 decide> The unconnected minima in the chain and their distances are:
    11        7.65    13    12        3.99     1 
 

 tryconnect> Interpolation for minima 11_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=   134
 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=    -379.8428930     RMS=.1838008727     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     11    13 dist=   8.151     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0501 Dev= 0.18% S= 7.66 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     990 steps. Energy=    -383.9404764       time=       2.55
 Minus side of path:                     968 steps. Energy=    -383.7736900       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9404764 0.24478         -383.6956922 0.77998E-01     -383.7736900   8.090   7.651   4.815  30.113
        Known (#11)                                             Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 12_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=   141
 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=    -381.7497127     RMS=.1542701449     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   4.808     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5831 Dev= 1.97% S= 4.32 time= 0.19
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   6.72

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     883 steps. Energy=    -383.4990014       time=       1.91
 Minus side of path:                    1024 steps. Energy=    -385.0762114       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4990014 0.20420E-01     -383.4785811  1.5976         -385.0762114  23.868  23.490   4.540  31.938
        *NEW* (Placed in 14)                                    Known (#12)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     127.54    
 decide> The unconnected minima in the chain and their distances are:
    12        3.99     1 
 

 tryconnect> Interpolation for minima 1_S and 12_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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -381.7931275     RMS=.3363025827     images=  14
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   5.178     Attempts, images and iterations=     1    11   385
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 385 RMS= 0.7381 Dev= 3.12% S= 4.42 time= 5.55
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     931 steps. Energy=    -385.6845692       time=       2.08
 Minus side of path:                     933 steps. Energy=    -385.0762114       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6845692  5.6845         -380.0001187  5.0761         -385.0762114   4.490   3.992  28.715   5.050
        Known (#1)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -385.6845692  5.6845        -380.0001187  5.0761        -385.0762114   4.490   3.992  28.715   5.050
  11     -385.0762114  2.1101        -382.9661332 0.80756        -383.7736900  34.655  25.725   2.745  52.831
  12     -383.7736900 0.77998E-01    -383.6956922 0.24478        -383.9404764   8.090   7.651   4.815  30.113
  10     -383.9404764 0.24849E-01    -383.9156271 0.48546        -384.4010838   9.665   9.111   2.491  58.219
   7     -384.4010838  2.1361        -382.2650117  1.9113        -384.1762737  22.984  19.944   2.850  50.880
   4     -384.1762737 0.79932        -383.3769530 0.50530        -383.8822527  19.034  17.810   3.052  47.509
   6     -383.8822527 0.32450        -383.5577485  1.6651        -385.2228863   3.189   2.992  13.994  10.361
   1     -385.2228863 0.84088E-02    -385.2144775 0.10698        -385.3214596   1.334   1.330  20.504   7.072

 Number of TS in the path       =      8
 Number of cycles               =     10

 Elapsed time=                               290.36
 OPTIM> # of energy calls=                         28 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            111514 time=         138.40 %= 47.7
 OPTIM> # of energy+gradient+Hessian calls=      1360 time=           6.00 %=  2.1
