
 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)@comp28.ch.
                 Created on  5/28/12 at 10:35:59 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=    -386.7898562     RMS force=    0.9064236420E-06
 OPTIM> Final energy  =    -387.8251225     RMS force=    0.7507619007E-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      32.68728722    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     28730.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.59     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    16
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    307 fraction=    0.990000 images=     4 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    332 steps, energy/image=    -333.1366073     RMS=2.834927405     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   40.70     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 420 RMS= 0.1804 Dev= 3.01% S= 36.80 time= 6.80
 Following    2 images are candidates for TS:    2    8  
 Converged to TS (number of iterations):        161
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  40.01

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1018 steps. Energy=    -387.5081588       time=       2.78
 Minus side of path:                     947 steps. Energy=    -387.8896974       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5081588 0.97263         -386.5355291  1.3542         -387.8896974  12.410  11.472  10.014  14.480
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    64   65 from     0.56828E-02 to     0.74581E-02 ref=     1.5338    
 checkperc> Increasing con cutoff atoms    67   70 from     0.89094E-02 to     0.92570E-02 ref=     3.0792    
 checkperc> Increasing con cutoff atoms   119  126 from     0.31031E-01 to     0.38639E-01 ref=     4.5210    
 checkperc> Increasing con cutoff atoms   120  124 from     0.35062E-02 to     0.37919E-02 ref=     1.3813    
 checkperc> Increasing con cutoff atoms   120  126 from     0.12102E-01 to     0.24585E-01 ref=     3.1139    
 checkperc> Increasing con cutoff atoms   121  126 from     0.90328E-02 to     0.12903E-01 ref=     3.1833    
 checkperc> Increasing con cutoff atoms   123  126 from     0.24579E-01 to     0.31638E-01 ref=     4.4076    
 checkperc> Increasing con cutoff atoms   124  126 from     0.14135E-01 to     0.15282E-01 ref=     2.0489    
 checkperc> Increasing con cutoff atoms   126  128 from     0.36452E-01 to     0.41167E-01 ref=     4.7164    
 checkperc> Increasing con cutoff atoms   126  129 from     0.40764E-01 to     0.41016E-01 ref=     4.0389    
 checkperc> Increasing con cutoff atoms   130  134 from     0.30207E-01 to     0.31165E-01 ref=     2.4656    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     18674.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.68     3     3       11.91     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=    24
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    158 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    183 steps, energy/image=    -359.5126401     RMS=1.319660079     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   33.42     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 350 RMS= 0.1748 Dev= 2.87% S= 29.53 time= 4.78
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         41
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  23.27

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     913 steps. Energy=    -388.0534299       time=       2.84
 Minus side of path:                     941 steps. Energy=    -387.8251225       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0534299  3.6245         -384.4289796  3.3961         -387.8251225  18.432  18.049   1.718  84.422
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   128
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -352.8243367     RMS=15.33162653     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   17.79     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.1101 Dev= 0.23% S= 12.42 time= 1.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.18

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     884 steps. Energy=    -386.7898562       time=       2.64
 Minus side of path:                    1085 steps. Energy=    -387.5081588       time=       3.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7898562 0.23954         -386.5503142 0.95784         -387.5081588  12.546  11.910  10.897  13.306
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1451.1    
 decide> The unconnected minima in the chain and their distances are:
     5       11.31     3 
 

 tryconnect> Interpolation for minima 3_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   120
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -376.5112651     RMS=2.373278971     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   14.22     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.2322 Dev= 1.04% S= 13.00 time= 0.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   7.88

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     923 steps. Energy=    -394.6459154       time=       2.16
 Minus side of path:                     928 steps. Energy=    -390.7695405       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6459154  6.9210         -387.7249377  3.0446         -390.7695405  11.665  11.078   9.346  15.514
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    36   38 from     0.34052E-02 to     0.38396E-02 ref=     1.4561    
 checkperc> Increasing con cutoff atoms    38   39 from     0.39406E-02 to     0.52024E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    38   40 from     0.20123E-01 to     0.29848E-01 ref=     2.5675    
 checkperc> Increasing con cutoff atoms    38   42 from     0.67666E-01 to     0.78704E-01 ref=     4.4565    
 checkperc> Increasing con cutoff atoms    41   42 from     0.14773E-02 to     0.15799E-02 ref=     1.3588    
 checkperc> Increasing con cutoff atoms    41   47 from     0.21537E-02 to     0.26822E-02 ref=     2.4055    
 checkperc> Increasing con cutoff atoms    42   43 from     0.28092E-02 to     0.28748E-02 ref=     2.3908    
 checkperc> Increasing con cutoff atoms    44   45 from     0.10193E-02 to     0.11284E-02 ref=     1.3184    
 checkperc> Increasing con cutoff atoms    44   47 from     0.62225E-02 to     0.71641E-02 ref=     3.4540    
 checkperc> Increasing con cutoff atoms    44   48 from     0.10893E-01 to     0.10965E-01 ref=     4.4865    
 checkperc> Increasing con cutoff atoms    44   49 from     0.99759E-02 to     0.10067E-01 ref=     4.4288    
 checkperc> Increasing con cutoff atoms    45   47 from     0.57186E-02 to     0.63759E-02 ref=     2.3784    
 checkperc> Increasing con cutoff atoms    45   48 from     0.82987E-02 to     0.86980E-02 ref=     4.0115    
 checkperc> Increasing con cutoff atoms    45   49 from     0.80318E-02 to     0.83326E-02 ref=     3.5769    
 checkperc> Increasing con cutoff atoms    47   48 from     0.26173E-02 to     0.29444E-02 ref=     2.4246    
 checkperc> Increasing con cutoff atoms    47   49 from     0.59375E-03 to     0.83622E-03 ref=     1.3864    
 checkperc> Increasing con cutoff atoms   101  102 from     0.37701E-01 to     0.40069E-01 ref=     2.6919    
 checkperc> Increasing con cutoff atoms   101  103 from     0.44267E-01 to     0.45221E-01 ref=     4.7041    
 checkperc> Increasing con cutoff atoms   101  104 from     0.45594E-01 to     0.48189E-01 ref=     4.0296    
 checkperc> Increasing con cutoff atoms   120  124 from     0.37919E-02 to     0.40903E-02 ref=     1.3813    
 checkperc> Increasing con cutoff atoms   131  133 from     0.18214E-01 to     0.21713E-01 ref=     3.0973    
 checkperc> Increasing con cutoff atoms   132  133 from     0.45404E-02 to     0.49203E-02 ref=    0.97906    
 checkperc> Increasing con cutoff atoms   135  137 from     0.52894E-01 to     0.97026E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms   136  137 from     0.84534E-02 to     0.10088E-01 ref=     1.5251    
 checkperc> Increasing con cutoff atoms   137  138 from     0.95575E-02 to     0.11407E-01 ref=     1.5258    
 checkperc> Increasing con cutoff atoms   137  139 from     0.50023E-01 to     0.62636E-01 ref=     2.4704    
 checkperc> Increasing con cutoff atoms   137  140 from     0.52694E-01 to     0.53689E-01 ref=     3.3825    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10584E-01 to     0.10628E-01 ref=     1.0474    
 checkperc> Increasing con cutoff atoms   120  124 from     0.40903E-02 to     0.43630E-02 ref=     1.3813    
 checkperc> Increasing con cutoff atoms   126  129 from     0.41016E-01 to     0.41020E-01 ref=     4.0389    
 checkperc> Increasing con cutoff atoms   130  134 from     0.31165E-01 to     0.31613E-01 ref=     2.4656    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2902.2    
 decide> The unconnected minima in the chain and their distances are:
     5       11.31     3 
 

 tryconnect> Interpolation for minima 3_S and 5_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=   120
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     61 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     86 steps, energy/image=    -379.1758195     RMS=1.140504281     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   17.68     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.3430 Dev= 7.52% S= 20.28 time= 24.61
 Following    4 images are candidates for TS:    4   11   15   18  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         34
 DNEB run yielded 4 true transition state(s) time=  18.67
 isnewts> transition state is the same as number        4 energy=     -387.7249377472
 tryconnect> Try the path again for ts      4 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     944 steps. Energy=    -387.5081588       time=       2.14
 Minus side of path:                     934 steps. Energy=    -388.0319619       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5081588 0.21811         -387.2900493 0.74191         -388.0319619   8.154   7.801   3.008  48.200
        Known (#3)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms   121  126 from     0.12903E-01 to     0.13212E-01 ref=     3.1833    
 checkperc> Increasing con cutoff atoms   126  127 from     0.34631E-01 to     0.37118E-01 ref=     2.6982    
 checkperc> Increasing con cutoff atoms   126  128 from     0.41167E-01 to     0.43936E-01 ref=     4.7164    
 checkperc> Increasing con cutoff atoms   126  129 from     0.41020E-01 to     0.47209E-01 ref=     4.0389    
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1279 steps. Energy=    -390.0709545       time=       3.72
 Minus side of path:                     937 steps. Energy=    -394.7873123       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0709545  6.2300         -383.8409736  10.946         -394.7873123  28.910  19.851   3.192  45.423
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    62   64 from     0.34766E-02 to     0.36693E-02 ref=     1.4566    
 checkperc> Increasing con cutoff atoms    62   65 from     0.34289E-01 to     0.35304E-01 ref=     2.4549    
 checkperc> Increasing con cutoff atoms   131  133 from     0.21713E-01 to     0.22282E-01 ref=     3.0973    
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     886 steps. Energy=    -394.6459154       time=       2.03
 Minus side of path:                     949 steps. Energy=    -390.0709545       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6459154  6.8559         -387.7899766  2.2810         -390.0709545  12.099   9.257   7.164  20.241
        Known (#6)                                              Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     919 steps. Energy=    -394.6459154       time=       2.14
 Minus side of path:                     929 steps. Energy=    -390.7695405       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6459154  6.9210         -387.7249377  3.0446         -390.7695405  11.665  11.078   9.350  15.507
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     547.62    
 decide> The unconnected minima in the chain and their distances are:
     5        8.17     8 
 

 tryconnect> Interpolation for minima 5_F and 8_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=   129
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -368.6254900     RMS=13.74554876     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   15.65     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.3333 Dev= 1.57% S= 9.10 time= 0.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     946 steps. Energy=    -392.5382565       time=       2.20
 Minus side of path:                     936 steps. Energy=    -388.0319619       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5382565  7.4695         -385.0687146  2.9632         -388.0319619  12.081  10.707   4.771  30.392
        *NEW* (Placed in 11)                                    Known (#8)
 checkperc> Increasing con cutoff atoms   121  126 from     0.13212E-01 to     0.13247E-01 ref=     3.1833    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1095.2    
 decide> The unconnected minima in the chain and their distances are:
     5        8.17     8 
 

 tryconnect> Interpolation for minima 5_F and 8_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=   129
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -382.9751940     RMS=.4471358698     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   11.60     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 805 RMS= 0.2072 Dev= 5.16% S= 11.05 time= 24.75
 Following    2 images are candidates for TS:   14   18  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   6.64
 isnewts> transition state is the same as number        9 energy=     -385.0687146104
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     904 steps. Energy=    -388.0534299       time=       2.01
 Minus side of path:                     938 steps. Energy=    -392.5382565       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0534299  5.2586         -382.7948410  9.7434         -392.5382565  12.173  10.933  12.919  11.224
        Known (#5)                                              Known (#11)

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     931 steps. Energy=    -392.5382565       time=       2.14
 Minus side of path:                     940 steps. Energy=    -388.0319619       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5382565  7.4695         -385.0687146  2.9632         -388.0319619  12.081  10.707   4.766  30.426
        Known (#11)                                             Known (#8)
 Alternative path found between members of the S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -386.7898562 0.23954        -386.5503142 0.95784        -387.5081588  12.546  11.910  10.897  13.306
   5     -387.5081588 0.21811        -387.2900493 0.74191        -388.0319619   8.154   7.801   3.008  48.200
   9     -388.0319619  2.9632        -385.0687146  7.4695        -392.5382565  12.081  10.707   4.771  30.392
  10     -392.5382565  9.7434        -382.7948410  5.2586        -388.0534299  12.173  10.933  12.919  11.224
   2     -388.0534299  3.6245        -384.4289796  3.3961        -387.8251225  18.432  18.049   1.718  84.422

 Number of TS in the path       =      5
 Number of cycles               =      6

 Elapsed time=                               226.97
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             86137 time=         112.81 %= 49.7
 OPTIM> # of energy+gradient+Hessian calls=      1009 time=           4.57 %=  2.0
