
 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)@comp33.ch.
                 Created on  5/28/12 at 10:32:38 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=    -377.6390132     RMS force=    0.9868132303E-06
 OPTIM> Final energy  =    -381.3066617     RMS force=    0.9731877753E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      48.74398049    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     68341.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.84     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=    15
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    483 fraction=    0.990000 images=     5 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    508 steps, energy/image=    -301.4900751     RMS=1.170258932     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   48.38     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 490 RMS= 0.1097 Dev= 5.67% S= 58.72 time= 7.72
 Following    2 images are candidates for TS:    7   10  
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):        105
 DNEB run yielded 2 true transition state(s) time=  18.50

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     998 steps. Energy=    -379.7707965       time=       2.22
 Minus side of path:                    1137 steps. Energy=    -383.2311535       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7707965 0.51327         -379.2575275  3.9736         -383.2311535  19.698  16.923   4.126  35.140
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    67   70 from     0.89094E-02 to     0.93121E-02 ref=     3.0792    
 checkperc> Increasing con cutoff atoms    69   70 from     0.11625E-01 to     0.11714E-01 ref=     1.7344    
 checkperc> Increasing con cutoff atoms    80   82 from     0.85779E-01 to     0.92198E-01 ref=     2.6018    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1026 steps. Energy=    -380.0181651       time=       3.17
 Minus side of path:                    1016 steps. Energy=    -381.3066617       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0181651 0.11328         -379.9048874  1.4018         -381.3066617  24.600  22.280   1.876  77.300
        *NEW* (Placed in 5)                                     Known (#2)
 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      2 steps with      1 missing connections, weight=     39614.    
 decide> The unconnected minima in the chain and their distances are:
     5       34.05     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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    258 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    283 steps, energy/image=     2997.388208     RMS=57.27921176     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   43.60     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 455 RMS= 0.0625 Dev= 4.58% S= 44.80 time= 6.76
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.56

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1002 steps. Energy=    -377.6392480       time=       2.88
 Minus side of path:                    1085 steps. Energy=    -381.3026016       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6392480 0.64512         -376.9941254  4.3085         -381.3026016  17.904  14.546   5.686  25.502
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     27665.    
 decide> The unconnected minima in the chain and their distances are:
     5       30.21     7     6        2.13     1 
 

 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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    243 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    268 steps, energy/image=    -336.9598085     RMS=1.349842343     images=   5
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   39.85     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.0773 Dev= 2.87% S= 36.26 time= 4.75
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1036 steps. Energy=    -380.0181651       time=       3.96
 Minus side of path:                    1339 steps. Energy=    -389.1354368       time=       5.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0181651  2.7442         -377.2739227  11.862         -389.1354368  31.087  24.630   2.446  59.270
        Known (#5)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms     9   13 from     0.13584E-01 to     0.13790E-01 ref=     2.4473    
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   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=    -373.8436028     RMS=.2876961207E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   3.083     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0256 Dev= 0.23% S= 2.13 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   4.11

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1012 steps. Energy=    -377.6390132       time=       2.89
 Minus side of path:                     970 steps. Energy=    -377.6392480       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6390132 0.52994E-01     -377.5860191 0.53229E-01     -377.6392480   2.264   2.126   9.780  14.826
        Known (#1)                                              Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     38191.    
 decide> The unconnected minima in the chain and their distances are:
     5       33.64     6 
 

 tryconnect> Interpolation for minima 5_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    272 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    297 steps, energy/image=    -344.4705884     RMS=2.079939734     images=   5
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   42.72     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1830111189    
 Double-ended search iterations= 420 RMS= 0.1365 Dev= 3.31% S= 42.57 time= 5.51
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   8.01
 isnewts> transition state is the same as number        3 energy=     -376.9941253772
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1084 steps. Energy=    -381.3026016       time=       3.28
 Minus side of path:                    1021 steps. Energy=    -377.6392480       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3026016  4.3085         -376.9941254 0.64512         -377.6392480  17.904  14.545   5.694  25.465
        Known (#7)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     47079.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.04     7 
 

 tryconnect> Interpolation for minima 2_F and 7_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    320 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    345 steps, energy/image=    -37.50897808     RMS=13.77510886     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   47.93     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.2981058282    
 Double-ended search iterations= 490 RMS= 0.0379 Dev= 4.48% S= 48.37 time= 7.64
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):        124
 DNEB run yielded 2 true transition state(s) time=  15.60

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1017 steps. Energy=    -381.3469114       time=       3.13
 Minus side of path:                    1351 steps. Energy=    -389.4250406       time=       4.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114  2.3301         -379.0168602  10.408         -389.4250406  29.624  26.953   1.810  80.099
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     9   13 from     0.13790E-01 to     0.13807E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    82   83 from     0.10728E-01 to     0.10815E-01 ref=     1.5270    
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1079 steps. Energy=    -381.3026016       time=       2.52
 Minus side of path:                    1178 steps. Energy=    -383.7903472       time=       3.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3026016  3.2271         -378.0755435  5.7148         -383.7903472  52.797  42.272   2.816  51.488
        Known (#7)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    80   82 from     0.92198E-01 to     0.10165     ref=     2.6018    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     10158.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.95     9     9       16.61     4     4       17.57    11 
 

 tryconnect> Interpolation for minima 2_F and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -377.5009925     RMS=.1424765303E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   4.999     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0079 Dev= 0.07% S= 4.95 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.05

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     958 steps. Energy=    -381.3066617       time=       2.86
 Minus side of path:                    1000 steps. Energy=    -381.3469114       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3066617 0.10733E-03     -381.3065543 0.40357E-01     -381.3469114   4.961   4.945   2.062  70.305
        Known (#2)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    119 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    144 steps, energy/image=    -372.3009429     RMS=2.923589051     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   20.39     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.1234 Dev= 1.59% S= 17.43 time= 1.39
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.65
 isnewts> transition state is the same as number        7 energy=     -379.0168602158
 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:                    1027 steps. Energy=    -381.3469114       time=       2.60
 Minus side of path:                    1343 steps. Energy=    -389.4250406       time=       4.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114  2.3301         -379.0168602  10.408         -389.4250406  29.624  26.953   1.810  80.109
        Known (#9)                                              Known (#10)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 4_U and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -362.7149473     RMS=8.645332054     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      4    11 dist=   22.25     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.0364 Dev= 0.26% S= 17.69 time= 1.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.49

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1002 steps. Energy=    -383.2311535       time=       2.39
 Minus side of path:                     995 steps. Energy=    -383.7903472       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2311535 0.54459E-01     -383.1766945 0.61365         -383.7903472  18.398  17.605   2.045  70.892
        Known (#4)                                              Known (#11)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     8237.2    
 decide> The unconnected minima in the chain and their distances are:
     2       20.18     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    122 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    147 steps, energy/image=    -337.6945814     RMS=13.21856328     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   25.30     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1055 Dev= 1.85% S= 22.00 time= 1.90
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   7.05
 isnewts> transition state is the same as number        9 energy=     -381.3065543371
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     987 steps. Energy=    -381.3469114       time=       2.47
 Minus side of path:                     927 steps. Energy=    -381.3066617       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114 0.40357E-01     -381.3065543 0.10733E-03     -381.3066617   4.961   4.945   2.063  70.302
        Known (#9)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     9191.0    
 decide> The unconnected minima in the chain and their distances are:
     9       16.61     4 
 

 tryconnect> Interpolation for minima 4_S and 9_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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    136 fraction=    0.990000 images=    15 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    161 steps, energy/image=    -326.6053266     RMS=24.92614928     images=  15
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   28.27     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0342 Dev= 5.06% S= 22.33 time= 20.71
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.22
 isnewts> transition state is the same as number        7 energy=     -379.0168602158
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     10560.    
 decide> The unconnected minima in the chain and their distances are:
     9       21.92     3 
 

 tryconnect> Interpolation for minima 3_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=    37
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    212 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    237 steps, energy/image=     209.5671157     RMS=39.11815951     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      3     9 dist=   29.47     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.2020 Dev= 2.00% S= 23.91 time= 2.45
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.91
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     12081.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.92     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    145 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    170 steps, energy/image=    -280.6609074     RMS=47.37091261     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   28.34     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3183 Dev= 1.45% S= 25.09 time= 2.48
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.74
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     13316.    
 decide> The unconnected minima in the chain and their distances are:
     9       23.68    11 
 

 tryconnect> Interpolation for minima 9_F and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    126 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    151 steps, energy/image=    -371.9659697     RMS=.6453124628     images=   4
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   29.44     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 280 RMS= 0.0827 Dev= 3.81% S= 24.78 time= 2.56
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.83
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     16474.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.18     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    138 fraction=    0.990000 images=    15 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    163 steps, energy/image=    -24.73384115     RMS=32.81219822     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   28.83     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.6929 Dev= 6.86% S= 25.27 time= 20.73
 Following    2 images are candidates for TS:   12   18  
 Converged to TS (number of iterations):         90
 Converged to TS (number of iterations):         94
 DNEB run yielded 2 true transition state(s) time=  19.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     974 steps. Energy=    -378.8126844       time=       3.20
 Minus side of path:                    1395 steps. Energy=    -388.4956268       time=       6.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.8126844 0.65763E-01     -378.7469209  9.7487         -388.4956268  51.708  50.693   2.045  70.893
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    39   45 from     0.55021E-02 to     0.73992E-02 ref=     3.6163    
 checkperc> Increasing con cutoff atoms    40   44 from     0.74166E-03 to     0.98954E-03 ref=     1.3809    
 checkperc> Increasing con cutoff atoms    40   45 from     0.16331E-02 to     0.22871E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    60   64 from     0.17241E-01 to     0.17707E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   64 from     0.60548E-01 to     0.61484E-01 ref=     2.7714    
 checkperc> Increasing con cutoff atoms    64   65 from     0.56828E-02 to     0.60479E-02 ref=     1.5338    
 checkperc> Increasing con cutoff atoms    64   66 from     0.31456E-01 to     0.37957E-01 ref=     2.5687    
 checkperc> Increasing con cutoff atoms    65   69 from     0.26421E-01 to     0.27860E-01 ref=     3.3557    
 checkperc> Increasing con cutoff atoms    85   87 from     0.11189E-01 to     0.11711E-01 ref=     1.0482    
 checkperc> Increasing con cutoff atoms   120  121 from     0.60051E-02 to     0.62931E-02 ref=     1.3731    
 checkperc> Increasing con cutoff atoms   121  123 from     0.27058E-02 to     0.28792E-02 ref=     1.3746    
 checkperc> Increasing con cutoff atoms   121  128 from     0.82934E-02 to     0.99488E-02 ref=     2.3409    
 checkperc> Increasing con cutoff atoms   121  129 from     0.10385E-01 to     0.11243E-01 ref=     2.7201    
 checkperc> Increasing con cutoff atoms   122  129 from     0.52648E-02 to     0.60080E-02 ref=     2.3315    
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1099 steps. Energy=    -384.4970527       time=       3.58
 Minus side of path:                    1080 steps. Energy=    -388.0536569       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4970527  2.4786         -382.0184733  6.0352         -388.0536569  51.626  41.363   1.929  75.175
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    85   87 from     0.11711E-01 to     0.11767E-01 ref=     1.0482    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     14399.    
 decide> The unconnected minima in the chain and their distances are:
    10       23.62    15    14       10.57    11 
 

 tryconnect> Interpolation for minima 10_F and 15_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=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    165 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    190 steps, energy/image=    -378.0880019     RMS=.7533197782     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     10    15 dist=   29.28     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 280 RMS= 0.0907 Dev= 2.08% S= 26.16 time= 2.72
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.87

 tryconnect> Interpolation for minima 11_S and 14_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=   106
 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=    -360.3882639     RMS=5.161254716     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     11    14 dist=   16.47     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.1340 Dev= 0.82% S= 11.12 time= 0.63
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        233
 DNEB run yielded 1 true transition state(s) time=  19.49

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     988 steps. Energy=    -383.7903472       time=       2.11
 Minus side of path:                     989 steps. Energy=    -386.0055417       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7903472 0.54869         -383.2416549  2.7639         -386.0055417  17.552  16.863   2.935  49.401
        Known (#11)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     17180.    
 decide> The unconnected minima in the chain and their distances are:
     9       16.82    12    12       23.13     4 
 

 tryconnect> Interpolation for minima 9_F and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    100 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    125 steps, energy/image=    -374.8567034     RMS=.3920173095     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   19.41     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.2252 Dev= 1.85% S= 17.36 time= 0.98
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.95

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     966 steps. Energy=    -384.3128343       time=       2.06
 Minus side of path:                    1015 steps. Energy=    -388.0536569       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3128343  2.4143         -381.8985493  6.1551         -388.0536569  14.634  13.768   2.087  69.491
        *NEW* (Placed in 17)                                    Known (#15)
 checkperc> Increasing con cutoff atoms    64   65 from     0.60479E-02 to     0.63966E-02 ref=     1.5338    
 checkperc> Increasing con cutoff atoms    85   86 from     0.10915E-01 to     0.11598E-01 ref=     1.0469    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_S and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    115 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    140 steps, energy/image=    -312.2713950     RMS=24.23307629     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      4    12 dist=   28.64     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0608 Dev= 1.29% S= 24.70 time= 2.50
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.27
 isnewts> transition state is the same as number       13 energy=     -378.7469208860
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1386 steps. Energy=    -388.4956268       time=       4.18
 Minus side of path:                     961 steps. Energy=    -378.8126844       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4956268  9.7487         -378.7469209 0.65763E-01     -378.8126844  51.721  50.705   2.044  70.927
        Known (#13)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     10665.    
 decide> The unconnected minima in the chain and their distances are:
    10       20.22    17    14       10.57    11 
 

 tryconnect> Interpolation for minima 10_F and 17_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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    109 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    134 steps, energy/image=    -343.2188676     RMS=18.09067765     images=   4
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     10    17 dist=   29.01     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.0942 Dev= 1.20% S= 22.32 time= 2.59
 Following    1 images are candidates for TS:    8  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=   9.90

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     979 steps. Energy=    -383.3698594       time=       2.07
 Minus side of path:                    1165 steps. Energy=    -384.3128343       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3698594 0.11970         -383.2501601  1.0627         -384.3128343  23.546  22.436   2.260  64.158
        *NEW* (Placed in 18)                                    Known (#17)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 11_S and 14_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=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -364.0172765     RMS=3.595547504     images=  15
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     11    14 dist=   18.69     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0192 Dev= 4.86% S= 13.55 time= 20.64
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     992 steps. Energy=    -378.7678686       time=       2.14
 Minus side of path:                     989 steps. Energy=    -383.7903472       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.7678686  2.3246         -376.4432974  7.3470         -383.7903472  13.572  12.795   1.773  81.793
        *NEW* (Placed in 19)                                    Known (#11)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4560.3    
 decide> The unconnected minima in the chain and their distances are:
     9       16.57    19 
 

 tryconnect> Interpolation for minima 9_F and 19_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -349.1858318     RMS=13.53930286     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      9    19 dist=   21.91     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.1103 Dev= 1.29% S= 17.18 time= 1.41
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   7.19
 isnewts> transition state is the same as number       16 energy=     -381.8985493434
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     988 steps. Energy=    -384.3128343       time=       2.14
 Minus side of path:                    1001 steps. Energy=    -388.0536569       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3128343  2.4143         -381.8985493  6.1551         -388.0536569  14.651  13.778   2.055  70.561
        Known (#17)                                             Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     7701.7    
 decide> The unconnected minima in the chain and their distances are:
     2       19.73    19 
 

 tryconnect> Interpolation for minima 2_F and 19_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    102 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    127 steps, energy/image=    -315.5852110     RMS=22.40977276     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      2    19 dist=   25.36     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.2061 Dev= 0.82% S= 20.79 time= 1.92
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   7.03
 isnewts> transition state is the same as number       16 energy=     -381.8985493434
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     9120.5    
 decide> The unconnected minima in the chain and their distances are:
     9       16.57    19 
 

 tryconnect> Interpolation for minima 9_F and 19_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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -374.3141805     RMS=1.135915646     images=  15
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      9    19 dist=   19.59     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0223 Dev= 5.54% S= 21.60 time= 20.61
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  11.80

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1033 steps. Energy=    -382.4922716       time=       2.32
 Minus side of path:                    1007 steps. Energy=    -383.4268737       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4922716  3.3729         -379.1193998  4.3075         -383.4268737  15.672  14.240  14.373  10.089
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 checkperc> Increasing con cutoff atoms    68   69 from     0.28802E-02 to     0.29470E-02 ref=    0.98030    
 checkperc> Increasing con cutoff atoms    81   82 from     0.10275E-01 to     0.12489E-01 ref=     1.5298    
 checkperc> Increasing con cutoff atoms    81   83 from     0.86337E-01 to     0.90072E-01 ref=     2.5511    
 checkperc> Increasing con cutoff atoms    82   83 from     0.10815E-01 to     0.11133E-01 ref=     1.5270    
 checkperc> Increasing con cutoff atoms   120  121 from     0.62931E-02 to     0.66158E-02 ref=     1.3731    
 checkperc> Increasing con cutoff atoms   121  127 from     0.62028E-02 to     0.75201E-02 ref=     2.4054    
 checkperc> Increasing con cutoff atoms   122  123 from     0.66351E-02 to     0.72913E-02 ref=     2.3875    
 checkperc> Increasing con cutoff atoms   122  125 from     0.18412E-02 to     0.19009E-02 ref=     1.3371    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     12890.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.00    12    12       19.15    19 
 

 tryconnect> Interpolation for minima 2_F and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -330.4022209     RMS=18.94560298     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   24.92     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 245 RMS= 0.0764 Dev= 2.14% S= 18.64 time= 1.93
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.62
 isnewts> transition state is the same as number       16 energy=     -381.8985493434
 tryconnect> Will not repeat search for TS      1 same as TS     16

 tryconnect> Interpolation for minima 12_U and 19_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    112 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    137 steps, energy/image=    -313.4722698     RMS=23.09246885     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     12    19 dist=   24.11     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.0969 Dev= 0.86% S= 19.73 time= 1.94
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     991 steps. Energy=    -378.9023862       time=       2.13
 Minus side of path:                     988 steps. Energy=    -378.8126844       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.9023862 0.44763         -378.4547580 0.35793         -378.8126844  11.482  10.707   1.978  73.311
        *NEW* (Placed in 22)                                    Known (#12)
 checkperc> Increasing con cutoff atoms    67   70 from     0.93121E-02 to     0.97838E-02 ref=     3.0792    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     3366.9    
 decide> The unconnected minima in the chain and their distances are:
     9       13.24    22    22       10.12    19 
 

 tryconnect> Interpolation for minima 9_F and 22_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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     66 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     91 steps, energy/image=    -374.4452895     RMS=1.180133172     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      9    22 dist=   16.54     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.1573 Dev= 0.22% S= 13.46 time= 0.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.12
 isnewts> transition state is the same as number       16 energy=     -381.8985493434
 tryconnect> Will not repeat search for TS      1 same as TS     16

 tryconnect> Interpolation for minima 19_S and 22_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=   104
 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=    -372.7102669     RMS=.8427278821     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     19    22 dist=   16.66     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.0193 Dev= 0.26% S= 10.13 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.67

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     974 steps. Energy=    -378.7678686       time=       2.07
 Minus side of path:                     987 steps. Energy=    -378.9023862       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.7678686 0.38793E-02     -378.7639893 0.13840         -378.9023862  10.246  10.124   2.073  69.955
        Known (#19)                                             Known (#22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4224.2    
 decide> The unconnected minima in the chain and their distances are:
     2       16.15    22 
 

 tryconnect> Interpolation for minima 2_F and 22_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -374.6298367     RMS=.4445540280     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      2    22 dist=   17.88     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.1450 Dev= 1.54% S= 16.85 time= 0.98
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.70
 isnewts> transition state is the same as number       16 energy=     -381.8985493425
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4653.7    
 decide> The unconnected minima in the chain and their distances are:
     9       13.24    22 
 

 tryconnect> Interpolation for minima 9_F and 22_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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     78 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    103 steps, energy/image=    -371.3961693     RMS=1.286060121     images=  15
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      9    22 dist=   20.17     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0271 Dev= 4.39% S= 18.63 time= 20.59
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.38
 isnewts> transition state is the same as number       16 energy=     -381.8985493433
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8448.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.15    22 
 

 tryconnect> Interpolation for minima 2_F and 22_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=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -374.3454184     RMS=1.168758526     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      2    22 dist=   21.03     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.2697 Dev= 5.09% S= 20.31 time= 20.58
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.09
 isnewts> transition state is the same as number       16 energy=     -381.8985493434
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     9542.9    
 decide> The unconnected minima in the chain and their distances are:
     9       16.82    12 
 

 tryconnect> Interpolation for minima 9_F and 12_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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     88 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -359.5669191     RMS=8.651346787     images=  15
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   24.62     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0803 Dev= 5.57% S= 21.40 time= 20.68
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.16
 isnewts> transition state is the same as number       16 energy=     -381.8985493434
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     11697.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.00    12 
 

 tryconnect> Interpolation for minima 2_F and 12_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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     88 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -367.2050380     RMS=4.190234916     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   25.81     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0174 Dev= 4.39% S= 22.08 time= 20.72
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.03
 isnewts> transition state is the same as number       16 energy=     -381.8985493434
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     13200.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.01    17    14       15.73    16 
 

 tryconnect> Interpolation for minima 2_F and 17_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=    52
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     96 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    121 steps, energy/image=    -318.5125751     RMS=21.34328315     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      2    17 dist=   27.89     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.0829 Dev= 1.21% S= 21.89 time= 2.54
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.15

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     985 steps. Energy=    -380.6878691       time=       2.11
 Minus side of path:                    1097 steps. Energy=    -381.3066617       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6878691 0.31689E-02     -380.6847002 0.62196         -381.3066617  16.878  14.929   1.848  78.483
        *NEW* (Placed in 23)                                    Known (#2)
 Unconnected minimum 23 found its way to F set.

 tryconnect> Interpolation for minima 14_U and 16_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     73 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     98 steps, energy/image=    -344.2353624     RMS=12.61035160     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     14    16 dist=   22.09     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.5082 Dev= 2.56% S= 16.83 time= 1.42
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.14

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     999 steps. Energy=    -384.1921307       time=       2.14
 Minus side of path:                    1006 steps. Energy=    -386.4561503       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1921307 0.41154         -383.7805931  2.6756         -386.4561503  22.161  21.868   2.538  57.135
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 25 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     4981.7    
 decide> The unconnected minima in the chain and their distances are:
    23       15.52    17    14        7.97    24    24        8.97    11 
 

 tryconnect> Interpolation for minima 17_U and 23_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=    68
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     80 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    105 steps, energy/image=    -376.9505270     RMS=.4250688472     images=   3
 intlbfgs> First  minimum number     17
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima     17    23 dist=   20.18     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.1396 Dev= 3.96% S= 15.82 time= 1.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1000 steps. Energy=    -383.9053790       time=       2.20
 Minus side of path:                    1005 steps. Energy=    -384.3128343       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9053790  2.5371         -381.3682671  2.9446         -384.3128343  16.955  16.335   2.399  60.445
        *NEW* (Placed in 26)                                    Known (#17)
 checkperc> Increasing con cutoff atoms    51   52 from     0.13589E-01 to     0.18158E-01 ref=     2.2496    
 checkperc> Increasing con cutoff atoms    54   62 from     0.41196E-01 to     0.43153E-01 ref=     2.4353    
 checkperc> Increasing con cutoff atoms    60   61 from     0.28608E-02 to     0.29740E-02 ref=     1.2353    
 checkperc> Increasing con cutoff atoms    60   64 from     0.17707E-01 to     0.21822E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   62 from     0.18384E-01 to     0.19474E-01 ref=     2.2449    
 checkperc> Increasing con cutoff atoms    61   64 from     0.61484E-01 to     0.84862E-01 ref=     2.7714    
 checkperc> Increasing con cutoff atoms    63   64 from     0.21840E-01 to     0.23751E-01 ref=     2.1097    
 checkperc> Increasing con cutoff atoms    64   66 from     0.37957E-01 to     0.41582E-01 ref=     2.5687    
 checkperc> Increasing con cutoff atoms    72   75 from     0.67402E-01 to     0.67817E-01 ref=     2.8163    
 checkperc> Increasing con cutoff atoms    85   88 from     0.11354E-01 to     0.11458E-01 ref=     1.0479    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 14_U and 24_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=   136
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -373.4411556     RMS=4.455227287     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     14    24 dist=   14.67     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.1622 Dev= 0.51% S= 8.00 time= 0.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.74

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     989 steps. Energy=    -384.1921307       time=       2.10
 Minus side of path:                     985 steps. Energy=    -384.4970527       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1921307 0.29895         -383.8931775 0.60388         -384.4970527   8.099   7.972   1.806  80.295
        Known (#24)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 11_S and 24_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=   123
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -343.0577339     RMS=12.35851369     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     11    24 dist=   15.62     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.2718 Dev= 0.84% S= 9.56 time= 0.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.46

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1022 steps. Energy=    -384.1799149       time=       2.21
 Minus side of path:                    1006 steps. Energy=    -383.7903472       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1799149 0.88888         -383.2910326 0.49931         -383.7903472  11.985  10.577   1.506  96.296
        *NEW* (Placed in 27)                                    Known (#11)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 27 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     4138.2    
 decide> The unconnected minima in the chain and their distances are:
    23       13.89    26    24        8.97    11 
 

 tryconnect> Interpolation for minima 23_F and 26_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     67 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     92 steps, energy/image=    -376.2534372     RMS=.3695217071     images=   3
 intlbfgs> First  minimum number     23
 intlbfgs> Second minimum number     26
 intlbfgs> DNEB for minima     23    26 dist=   19.27     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.5503 Dev= 2.67% S= 14.03 time= 1.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1027 steps. Energy=    -383.9053790       time=       2.31
 Minus side of path:                    1066 steps. Energy=    -381.3066617       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9053790  3.1661         -380.7392418 0.56742         -381.3066617  30.705  26.248   1.749  82.912
        Known (#26)                                             Known (#2)
 Unconnected minimum 26 found its way to F set.

 tryconnect> Interpolation for minima 11_S and 24_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=   123
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -367.5697122     RMS=7.082156814     images=  15
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     11    24 dist=   18.54     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 805 RMS= 0.2385 Dev= 4.19% S= 10.02 time= 20.42
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.12

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1004 steps. Energy=    -378.9949977       time=       2.16
 Minus side of path:                     989 steps. Energy=    -384.1799149       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.9949977  1.5866         -377.4083557  6.7716         -384.1799149  17.944  15.948   2.189  66.230
        *NEW* (Placed in 28)                                    Known (#27)
 checkperc> Increasing con cutoff atoms    67   70 from     0.97838E-02 to     0.10316E-01 ref=     3.0792    
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1755.5    
 decide> The unconnected minima in the chain and their distances are:
    25       12.05    16 
 

 tryconnect> Interpolation for minima 16_S and 25_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=    99
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     60 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     85 steps, energy/image=    -334.7199110     RMS=20.10342947     images=   3
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima     16    25 dist=   17.75     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.4206 Dev= 1.54% S= 12.65 time= 0.99
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.35
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1841.7    
 decide> The unconnected minima in the chain and their distances are:
     9       12.25    28 
 

 tryconnect> Interpolation for minima 9_F and 28_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   108
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -354.7316804     RMS=15.01330765     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima      9    28 dist=   20.77     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.3042 Dev= 0.85% S= 12.61 time= 1.40
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   8.25

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     982 steps. Energy=    -382.3184980       time=       2.11
 Minus side of path:                     978 steps. Energy=    -383.3657706       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3184980 0.69763         -381.6208639  1.7449         -383.3657706   9.241   8.982   2.552  56.808
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 checkperc> Increasing con cutoff atoms    60   61 from     0.29740E-02 to     0.30795E-02 ref=     1.2353    
 checkperc> Increasing con cutoff atoms    65   71 from     0.30721E-01 to     0.31802E-01 ref=     2.5286    
 checkperc> Increasing con cutoff atoms    87   88 from     0.20299E-01 to     0.22781E-01 ref=     1.6892    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 30 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2543.5    
 decide> The unconnected minima in the chain and their distances are:
    24       13.64    19 
 

 tryconnect> Interpolation for minima 19_S and 24_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     65 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     90 steps, energy/image=    -356.9784754     RMS=9.498779456     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     19    24 dist=   18.86     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.2200 Dev= 0.45% S= 13.95 time= 0.98
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.04

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1007 steps. Energy=    -384.4970527       time=       2.19
 Minus side of path:                    1001 steps. Energy=    -378.7678686       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4970527  7.1920         -377.3050992  1.4628         -378.7678686  17.055  16.518   1.881  77.078
        Known (#14)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -377.6390132 0.52994E-01    -377.5860191 0.53229E-01    -377.6392480   2.264   2.126   9.780  14.826
   3     -377.6392480 0.64512        -376.9941254  4.3085        -381.3026016  17.904  14.546   5.686  25.502
   8     -381.3026016  3.2271        -378.0755435  5.7148        -383.7903472  52.797  42.272   2.816  51.488
  19     -383.7903472  7.3470        -376.4432974  2.3246        -378.7678686  13.572  12.795   1.773  81.793
  32     -378.7678686  1.4628        -377.3050992  7.1920        -384.4970527  17.055  16.518   1.881  77.078
  14     -384.4970527  2.4786        -382.0184733  6.0352        -388.0536569  51.626  41.363   1.929  75.175
  16     -388.0536569  6.1551        -381.8985493  2.4143        -384.3128343  14.634  13.768   2.087  69.491
  26     -384.3128343  2.9446        -381.3682671  2.5371        -383.9053790  16.955  16.335   2.399  60.445
  29     -383.9053790  3.1661        -380.7392418 0.56742        -381.3066617  30.705  26.248   1.749  82.912

 Number of TS in the path       =      9
 Number of cycles               =     31

 Elapsed time=                               801.87
 OPTIM> # of energy calls=                         86 time=           0.10 %=  0.0
 OPTIM> # of energy+gradient calls=            363525 time=         391.92 %= 48.9
 OPTIM> # of energy+gradient+Hessian calls=      3685 time=          14.44 %=  1.8
