
 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)@comp34.ch.
                 Created on  5/28/12 at 10:34: 8 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=    -388.3575902     RMS force=    0.9042067956E-06
 OPTIM> Final energy  =    -383.0206471     RMS force=    0.9368276356E-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      37.52359332    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     46732.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.98     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=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    264 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    289 steps, energy/image=    -252.5252767     RMS=2.639968641     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   42.43     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 420 RMS= 0.0770 Dev= 2.22% S= 53.24 time= 6.22
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  10.91

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1002 steps. Energy=    -385.4437110       time=       2.39
 Minus side of path:                     999 steps. Energy=    -385.7707842       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4437110  4.6300         -380.8136678  4.9571         -385.7707842  25.396  19.064   2.728  53.151
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    56   57 from     0.73393E-02 to     0.78298E-02 ref=     1.5261    
 checkperc> Increasing con cutoff atoms    56   59 from     0.22751E-01 to     0.23218E-01 ref=     2.3817    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     39318.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.42     3     4       25.32     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    133 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    158 steps, energy/image=    -222.4829263     RMS=15.95751419     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   40.89     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 420 RMS= 0.1988 Dev= 1.41% S= 29.58 time= 6.16
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.64

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1006 steps. Energy=    -385.2135385       time=       2.82
 Minus side of path:                    1154 steps. Energy=    -385.7361205       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2135385  2.3248         -382.8887169  2.8474         -385.7361205  25.364  20.813   1.833  79.100
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    151 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    176 steps, energy/image=    -170.3556612     RMS=2.057499351     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   30.65     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 315 RMS= 0.4197 Dev= 1.70% S= 32.25 time= 3.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        247
 DNEB run yielded 1 true transition state(s) time=  20.40

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     955 steps. Energy=    -385.9075249       time=       2.35
 Minus side of path:                     930 steps. Energy=    -384.0301762       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9075249  1.9602         -383.9473164 0.82860E-01     -384.0301762  18.849  18.372   5.256  27.588
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    58   59 from     0.13510E-01 to     0.14004E-01 ref=     2.1522    
 checkperc> Increasing con cutoff atoms   114  116 from     0.53798E-02 to     0.57506E-02 ref=     1.3387    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      3 missing connections, weight=     41922.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.13     5     5       11.81     3     3       26.14     1 
 

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    20
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    221 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    246 steps, energy/image=    -371.1760645     RMS=1.848188672     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   37.01     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 385 RMS= 0.0540 Dev= 1.13% S= 29.57 time= 5.14
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.52
 isnewts> transition state is the same as number        2 energy=     -382.8887169000
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1009 steps. Energy=    -385.2135385       time=       2.37
 Minus side of path:                    1177 steps. Energy=    -385.7361205       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2135385  2.3248         -382.8887169  2.8474         -385.7361205  25.395  20.839   1.820  79.658
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   119
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -380.7862440     RMS=.1877047323     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   12.79     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.3993 Dev= 0.10% S= 11.89 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.82

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     981 steps. Energy=    -385.4437110       time=       2.25
 Minus side of path:                     978 steps. Energy=    -385.2135385       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4437110 0.56731         -384.8763999 0.33714         -385.2135385  12.284  11.813   5.957  24.343
        Known (#3)                                              Known (#5)
 Connection established between members of the U 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=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    492 fraction=    0.990000 images=     4 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    517 steps, energy/image=     6105.295033     RMS=31.75212772     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   43.82     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 455 RMS= 0.5349 Dev= 1.18% S= 33.01 time= 7.48
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.08
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     62190.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.26     6     5       31.56     1 
 

 tryconnect> Interpolation for minima 2_F 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=    12
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    169 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    194 steps, energy/image=    -224.8539502     RMS=16.26947929     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   42.99     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 420 RMS= 0.1176 Dev= 2.15% S= 32.68 time= 6.18
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.31

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1161 steps. Energy=    -385.7361205       time=       4.20
 Minus side of path:                     986 steps. Energy=    -383.0471519       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7361205  2.9459         -382.7901993 0.25695         -383.0471519  32.280  31.038   1.927  75.261
        Known (#6)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    10
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    438 fraction=    0.990000 images=     4 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    463 steps, energy/image=     3836.895341     RMS=60.83400510     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   40.79     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 420 RMS= 0.1553 Dev= 1.72% S= 43.59 time= 6.43
 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=  27.93
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     32582.    
 decide> The unconnected minima in the chain and their distances are:
     2        0.87     9     4       25.32     1 
 

 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=    -379.1834401     RMS=.1609295177E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   1.635     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0133 Dev= 0.70% S= 0.87 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.91

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     982 steps. Energy=    -383.0471519       time=       3.01
 Minus side of path:                     974 steps. Energy=    -383.0206471       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0471519 0.48645E-01     -382.9985073 0.22140E-01     -383.0206471   0.884   0.873  30.759   4.714
        Known (#9)                                              Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    208 fraction=    0.990000 images=    16 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    233 steps, energy/image=    -299.6813008     RMS=1.703957085     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   44.10     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0552 Dev= 4.28% S= 36.13 time= 23.49
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   8.98

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1056 steps. Energy=    -386.6615031       time=       3.08
 Minus side of path:                     955 steps. Energy=    -384.4995505       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6615031  2.6131         -384.0484348 0.45112         -384.4995505  29.842  27.476   5.540  26.173
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     34957.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.45    11    11       27.23     1 
 

 tryconnect> Interpolation for minima 4_F and 11_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=    35
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=     1035.668460     RMS=32.78624732     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      4    11 dist=   38.59     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0833 Dev= 2.49% S= 35.62 time= 5.42
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        139
 DNEB run yielded 1 true transition state(s) time=  10.32

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     984 steps. Energy=    -384.9060936       time=       2.16
 Minus side of path:                     990 steps. Energy=    -380.7388602       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9060936  4.6323         -380.2737939 0.46507         -380.7388602  12.971  12.684   2.685  54.000
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms   119  126 from     0.29467E-01 to     0.34298E-01 ref=     4.5208    
 checkperc> Increasing con cutoff atoms   121  123 from     0.23084E-02 to     0.28777E-02 ref=     1.3740    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 11_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=    40
 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=    -368.6995993     RMS=1.089511400     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   32.12     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.2823 Dev= 1.27% S= 29.97 time= 3.56
 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=  18.19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     28089.    
 decide> The unconnected minima in the chain and their distances are:
     5       16.51    13    13       28.64     1 
 

 tryconnect> Interpolation for minima 5_F and 13_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     88 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -282.3769079     RMS=26.54427101     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   27.00     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 280 RMS= 0.1058 Dev= 2.70% S= 17.48 time= 2.72
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1011 steps. Energy=    -385.3033522       time=       2.24
 Minus side of path:                     993 steps. Energy=    -380.7388602       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3033522  4.8596         -380.4437180 0.29514         -380.7388602  18.445  16.711   2.474  58.609
        *NEW* (Placed in 14)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 13_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    24
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    177 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    202 steps, energy/image=     190.7059264     RMS=21.47552421     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      1    13 dist=   42.50     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1059 Dev= 3.17% S= 47.61 time= 6.16
 Following    2 images are candidates for TS:    6   12  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  20.79
 isnewts> transition state is the same as number        9 energy=     -380.2737938662
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     995 steps. Energy=    -380.7388602       time=       2.18
 Minus side of path:                    1000 steps. Energy=    -384.9060936       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7388602 0.46507         -380.2737939  4.6323         -384.9060936  12.971  12.684   2.684  54.030
        Known (#13)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     23794.    
 decide> The unconnected minima in the chain and their distances are:
     5        1.47    14    12       28.73     1 
 

 tryconnect> Interpolation for minima 5_F 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=   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=    -381.3378110     RMS=.8716710542E-01 images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      5    14 dist=   6.588     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0160 Dev= 0.41% S= 1.47 time= 0.17
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   2.76

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     961 steps. Energy=    -385.3033522       time=       2.05
 Minus side of path:                     941 steps. Energy=    -385.2135385       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3033522 0.93119E-01     -385.2102330 0.33056E-02     -385.2135385   1.469   1.465   3.087  46.974
        Known (#14)                                             Known (#5)
 Unconnected minimum 14 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 12_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    192 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    217 steps, energy/image=    -351.7364590     RMS=2.160275701     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   34.47     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 350 RMS= 0.1778 Dev= 1.82% S= 38.96 time= 4.33
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=   8.26
 isnewts> transition state is the same as number        9 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     33407.    
 decide> The unconnected minima in the chain and their distances are:
    14       32.17     1 
 

 tryconnect> Interpolation for minima 1_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     6
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    29
 intlbfgs> Backtracking      2 steps, current active atoms=    31
 intlbfgs> Backtracking      3 steps, current active atoms=    31
 intlbfgs> Backtracking      4 steps, current active atoms=    34
 intlbfgs> Backtracking      5 steps, current active atoms=    45
 intlbfgs> Backtracking      6 steps, current active atoms=    71
 intlbfgs> Backtracking      7 steps, current active atoms=    81
 intlbfgs> Backtracking      8 steps, current active atoms=    80
 intlbfgs> Backtracking      9 steps, current active atoms=    86
 intlbfgs> Backtracking     10 steps, current active atoms=   114
 intlbfgs> Backtracking     11 steps, current active atoms=   134
 intlbfgs> switch on true potential at step   3238 fraction=    0.990000 images=     5 time=       2.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   3263 steps, energy/image=    -369.9918456     RMS=.6919948759     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      1    14 dist=   44.01     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.2359 Dev= 3.83% S= 49.34 time= 7.27
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   8.31

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1150 steps. Energy=    -388.3575902       time=       2.85
 Minus side of path:                    1025 steps. Energy=    -385.5500505       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3575902  7.5208         -380.8367877  4.7133         -385.5500505  37.544  26.913   4.371  33.177
        Known (#1)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     974 steps. Energy=    -385.4810530       time=       2.14
 Minus side of path:                     934 steps. Energy=    -385.3954270       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4810530 0.93818E-01     -385.3872346 0.81924E-02     -385.3954270   1.917   1.898   7.549  19.209
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     9.5761    
 decide> The unconnected minima in the chain and their distances are:
     3        2.12    15 
 

 tryconnect> Interpolation for minima 3_F and 15_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   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=    -381.5351270     RMS=.8575039148E-01 images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      3    15 dist=   2.699     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0233 Dev= 0.47% S= 2.13 time= 0.18
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     964 steps. Energy=    -385.5500505       time=       2.11
 Minus side of path:                     932 steps. Energy=    -385.4437110       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5500505 0.11012         -385.4399256 0.37855E-02     -385.4437110   2.132   2.121   5.964  24.311
        Known (#15)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -388.3575902  7.5208        -380.8367877  4.7133        -385.5500505  37.544  26.913   4.371  33.177
  15     -385.5500505 0.11012        -385.4399256 0.37855E-02    -385.4437110   2.132   2.121   5.964  24.311
   5     -385.4437110 0.56731        -384.8763999 0.33714        -385.2135385  12.284  11.813   5.957  24.343
   2     -385.2135385  2.3248        -382.8887169  2.8474        -385.7361205  25.364  20.813   1.833  79.100
   6     -385.7361205  2.9459        -382.7901993 0.25695        -383.0471519  32.280  31.038   1.927  75.261
   7     -383.0471519 0.48645E-01    -382.9985073 0.22140E-01    -383.0206471   0.884   0.873  30.759   4.714

 Number of TS in the path       =      6
 Number of cycles               =     10

 Elapsed time=                               373.38
 OPTIM> # of energy calls=                         36 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            134811 time=         161.71 %= 43.3
 OPTIM> # of energy+gradient+Hessian calls=      2081 time=           8.81 %=  2.4
