
 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 10:30:57 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=    -378.2543928     RMS force=    0.9482239899E-06
 OPTIM> Final energy  =    -382.1851430     RMS force=    0.9692575181E-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      61.62997337    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     44116.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.27     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=    47
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    271 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    296 steps, energy/image=    -150.7540183     RMS=8.431049453     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   44.78     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 455 RMS= 0.1460 Dev= 4.83% S= 48.59 time= 6.39
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):        113
 Converged to TS (number of iterations):         83
 DNEB run yielded 2 true transition state(s) time=  15.39

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1127 steps. Energy=    -378.2462887       time=       2.67
 Minus side of path:                    1183 steps. Energy=    -380.1934631       time=       2.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.2462887  3.2108         -375.0355024  5.1580         -380.1934631  49.203  38.316   2.841  51.037
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1067 steps. Energy=    -382.1851430       time=       2.56
 Minus side of path:                    1052 steps. Energy=    -381.0405983       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1851430  1.4371         -380.7479973 0.29260         -381.0405983  32.142  30.547   3.381  42.881
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1656.0    
 decide> The unconnected minima in the chain and their distances are:
     2       11.79     4     3        2.09     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   125
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     96 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    121 steps, energy/image=    -285.4767743     RMS=29.75291423     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   21.16     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 1.1974 Dev= 1.44% S= 15.47 time= 1.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.32

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1026 steps. Energy=    -380.2896361       time=       2.73
 Minus side of path:                    1036 steps. Energy=    -382.1851430       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2896361  2.4921         -377.7975204  4.3876         -382.1851430  20.846  18.176  15.175   9.555
        *NEW* (Placed in 6)                                     Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S 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=   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=    -374.4352368     RMS=.5440261355E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   2.869     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0409 Dev= 0.31% S= 2.09 time= 0.15
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.57

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     995 steps. Energy=    -378.2543928       time=       3.97
 Minus side of path:                    1021 steps. Energy=    -378.2462887       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.2543928 0.56854E-01     -378.1975387 0.48750E-01     -378.2462887   2.221   2.088   9.845  14.729
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2329.1    
 decide> The unconnected minima in the chain and their distances are:
     5       13.22     1 
 

 tryconnect> Interpolation for minima 1_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=   136
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   134
 intlbfgs> Backtracking      1 steps, current active atoms=   136
 intlbfgs> Backtracking      2 steps, current active atoms=   145
 intlbfgs> Backtracking      3 steps, current active atoms=   145
 intlbfgs> Backtracking      4 steps, current active atoms=   145
 intlbfgs> Backtracking      5 steps, current active atoms=   145
 intlbfgs> Backtracking      6 steps, current active atoms=   145
 intlbfgs> Backtracking      7 steps, current active atoms=   141
 intlbfgs> Backtracking      2 steps, current active atoms=   139
 intlbfgs> Backtracking      3 steps, current active atoms=   140
 intlbfgs> Backtracking      4 steps, current active atoms=   140
 intlbfgs> Backtracking      4 steps, current active atoms=   140
 intlbfgs> Backtracking      4 steps, current active atoms=   140
 intlbfgs> Backtracking      4 steps, current active atoms=   145
 intlbfgs> switch on true potential at step   5980 fraction=    0.990000 images=     3 time=       1.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   6005 steps, energy/image=    -353.7972425     RMS=2.927260383     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   21.07     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.2892 Dev= 1.80% S= 20.41 time= 1.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  18.83

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1053 steps. Energy=    -382.2275456       time=       2.76
 Minus side of path:                    1053 steps. Energy=    -380.9922462       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.2275456  1.5152         -380.7123455 0.27990         -380.9922462  31.936  30.424   3.352  43.259
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 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=     1619.7    
 decide> The unconnected minima in the chain and their distances are:
     2        1.09     7     7       11.72     4 
 

 tryconnect> Interpolation for minima 2_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=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -378.3526331     RMS=.1541979685     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   2.056     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0161 Dev= 0.38% S= 1.09 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     969 steps. Energy=    -382.2275456       time=       2.97
 Minus side of path:                     971 steps. Energy=    -382.1851430       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.2275456 0.63064E-01     -382.1644819 0.20661E-01     -382.1851430   1.100   1.089  15.621   9.282
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 4_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=   127
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     66 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     91 steps, energy/image=    -303.9907738     RMS=22.34927364     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   21.64     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.4017 Dev= 2.85% S= 16.02 time= 1.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        195
 DNEB run yielded 1 true transition state(s) time=  16.80

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1440 steps. Energy=    -380.1934631       time=       5.27
 Minus side of path:                    1283 steps. Energy=    -384.5540878       time=       5.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631  1.4195         -378.7739498  5.7801         -384.5540878  59.185  49.637   1.782  81.361
        Known (#4)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2284.2    
 decide> The unconnected minima in the chain and their distances are:
     8       13.13     1 
 

 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=   136
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    141 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    166 steps, energy/image=    -357.4765992     RMS=2.027937234     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   20.24     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.2774 Dev= 0.99% S= 19.74 time= 1.36
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=   9.80

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1152 steps. Energy=    -378.2462887       time=       4.32
 Minus side of path:                    1125 steps. Energy=    -377.2742473       time=       4.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.2462887  4.0523         -374.1939467  3.0803         -377.2742473  29.605  11.397  20.662   7.018
        Known (#3)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2928.6    
 decide> The unconnected minima in the chain and their distances are:
     8       14.27     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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   134
 intlbfgs> Backtracking      1 steps, current active atoms=   137
 intlbfgs> Backtracking      2 steps, current active atoms=   137
 intlbfgs> Backtracking      3 steps, current active atoms=   138
 intlbfgs> Backtracking      3 steps, current active atoms=   136
 intlbfgs> Backtracking      1 steps, current active atoms=   137
 intlbfgs> Backtracking      2 steps, current active atoms=   139
 intlbfgs> Backtracking      3 steps, current active atoms=   138
 intlbfgs> Backtracking      3 steps, current active atoms=   142
 intlbfgs> Backtracking      4 steps, current active atoms=   142
 intlbfgs> Backtracking      5 steps, current active atoms=   139
 intlbfgs> Backtracking      2 steps, current active atoms=   142
 intlbfgs> Backtracking      3 steps, current active atoms=   142
 intlbfgs> Backtracking      4 steps, current active atoms=   142
 intlbfgs> switch on true potential at step   5338 fraction=    0.990000 images=     3 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   5363 steps, energy/image=     156.4433242     RMS=26.33894639     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   23.46     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.4212 Dev= 2.73% S= 21.70 time= 1.83
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  15.12

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1161 steps. Energy=    -380.8184152       time=       3.11
 Minus side of path:                    1057 steps. Energy=    -382.1851430       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.8184152  2.9213         -377.8971432  4.2880         -382.1851430  37.492  34.022   3.110  46.627
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2969.9    
 decide> The unconnected minima in the chain and their distances are:
     5       14.34     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=   132
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    584 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    609 steps, energy/image=     11318.23609     RMS=100.5601914     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   26.30     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.1920 Dev= 1.89% S= 21.86 time= 1.82
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   4.69
 isnewts> transition state is the same as number        4 energy=     -378.1975386936
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1012 steps. Energy=    -378.2543928       time=       2.26
 Minus side of path:                    1037 steps. Energy=    -378.2462887       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.2543928 0.56854E-01     -378.1975387 0.48750E-01     -378.2462887   2.221   2.088   9.845  14.729
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3201.1    
 decide> The unconnected minima in the chain and their distances are:
    11       14.72     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=   134
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -373.3844169     RMS=.5432880430     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   20.05     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.1103 Dev= 2.42% S= 15.80 time= 1.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.47

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1054 steps. Energy=    -380.8184152       time=       2.66
 Minus side of path:                    1004 steps. Energy=    -378.2543928       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.8184152  4.9494         -375.8690199  2.3854         -378.2543928  18.192  14.724  13.154  11.023
        Known (#11)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -378.2543928  2.3854        -375.8690199  4.9494        -380.8184152  18.192  14.724  13.154  11.023
   9     -380.8184152  2.9213        -377.8971432  4.2880        -382.1851430  37.492  34.022   3.110  46.627

 Number of TS in the path       =      2
 Number of cycles               =      8

 Elapsed time=                               187.64
 OPTIM> # of energy calls=                         20 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             53880 time=          56.60 %= 30.2
 OPTIM> # of energy+gradient+Hessian calls=       983 time=           4.41 %=  2.3
