
 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)@comp35.ch.
                 Created on  5/28/12 at 10:29:25 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -385.7689833     RMS force=    0.9612589376E-06
 OPTIM> Final energy  =    -379.9260352     RMS force=    0.8718081059E-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      47.67202525    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.10385E+06
 decide> The unconnected minima in the chain and their distances are:
     2       46.96     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=     4
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    583 fraction=    0.990000 images=     6 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    608 steps, energy/image=    -367.1239733     RMS=.7156056271     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   52.62     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 525 RMS= 0.0698 Dev= 6.42% S= 55.17 time= 9.21
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.39

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1432 steps. Energy=    -381.1278293       time=       4.75
 Minus side of path:                    1292 steps. Energy=    -385.4804592       time=       4.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1278293  1.4333         -379.6944822  5.7860         -385.4804592  58.558  48.822   1.828  79.325
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     62863.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.90     3     3       36.60     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    122 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    147 steps, energy/image=    -359.6674966     RMS=6.171621975     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   31.45     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 315 RMS= 0.0117 Dev= 0.36% S= 24.09 time= 3.17
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.98

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1050 steps. Energy=    -381.1278293       time=       3.63
 Minus side of path:                     958 steps. Energy=    -379.9260352       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1278293  1.2033         -379.9245214 0.15138E-02     -379.9260352  23.939  23.907   1.829  79.271
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     9
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    286 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    311 steps, energy/image=    -363.4789369     RMS=1.854665242     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   39.47     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.1661 Dev= 4.80% S= 41.02 time= 4.88
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   8.15

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1020 steps. Energy=    -381.1278293       time=       2.39
 Minus side of path:                    1056 steps. Energy=    -381.1466521       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1278293 0.40526         -380.7225717 0.42408         -381.1466521  30.808  28.623   1.893  76.592
        Known (#3)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     11417.    
 decide> The unconnected minima in the chain and their distances are:
     5       22.49     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=    19
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=    -257.7608020     RMS=28.91412727     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   27.99     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0625 Dev= 1.87% S= 26.56 time= 2.61
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.08

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1184 steps. Energy=    -382.9509283       time=       4.18
 Minus side of path:                    1099 steps. Energy=    -385.4052762       time=       3.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283  4.4112         -378.5397571  6.8655         -385.4052762  41.202  37.564   1.688  85.917
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    84   86 from     0.35522E-01 to     0.37157E-01 ref=     2.0803    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     5123.6    
 decide> The unconnected minima in the chain and their distances are:
     5        9.78     7     6       16.10     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=   139
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -376.4949394     RMS=.2225061221     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   11.37     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 1.4049 Dev= 1.15% S= 10.31 time= 0.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  14.78
 isnewts> transition state is the same as number        3 energy=     -380.7225717432
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1070 steps. Energy=    -381.1466521       time=       2.61
 Minus side of path:                    1011 steps. Energy=    -381.1278293       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1466521 0.42408         -380.7225717 0.40526         -381.1278293  30.808  28.624   1.893  76.580
        Known (#5)                                              Known (#3)
 Alternative path found between members of the 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=    66
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     94 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    119 steps, energy/image=    -345.7236773     RMS=15.80258876     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   21.56     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.1438 Dev= 1.98% S= 17.32 time= 1.48
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=   8.86

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1046 steps. Energy=    -382.9509283       time=       2.59
 Minus side of path:                    1100 steps. Energy=    -382.9485167       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283 0.49175         -382.4591785 0.48934         -382.9485167  37.109  34.601   1.582  91.673
        Known (#6)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    65   70 from     0.94185E-01 to     0.98344E-01 ref=     2.6336    
 checkperc> Increasing con cutoff atoms    66   69 from     0.11906E-01 to     0.12074E-01 ref=     1.9735    
 checkperc> Increasing con cutoff atoms    66   70 from     0.19536E-01 to     0.21241E-01 ref=     1.9988    
 checkperc> Increasing con cutoff atoms    67   69 from     0.48122E-01 to     0.55316E-01 ref=     2.3551    
 checkperc> Increasing con cutoff atoms    68   69 from     0.28802E-02 to     0.38559E-02 ref=    0.98030    
 checkperc> Increasing con cutoff atoms    85   87 from     0.11189E-01 to     0.12401E-01 ref=     1.0482    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     9206.3    
 decide> The unconnected minima in the chain and their distances are:
     3        9.41     8     6       16.10     1 
 

 tryconnect> Interpolation for minima 3_F and 8_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     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -366.1407934     RMS=6.036795316     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   15.60     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.1508 Dev= 1.48% S= 9.98 time= 0.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.59

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1053 steps. Energy=    -381.1278293       time=       2.43
 Minus side of path:                    1036 steps. Energy=    -385.9801886       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1278293 0.61464         -380.5131907  5.4670         -385.9801886  19.236  14.995   3.314  43.756
        Known (#3)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_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=    66
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    118 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    143 steps, energy/image=    -342.6009547     RMS=19.49702908     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   25.61     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1294 Dev= 4.77% S= 18.55 time= 22.08
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  13.03

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     976 steps. Energy=    -385.8727520       time=       3.35
 Minus side of path:                     961 steps. Energy=    -383.8635670       time=       4.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8727520  2.8957         -382.9770317 0.88654         -383.8635670   5.657   5.246   3.710  39.086
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    60   64 from     0.17241E-01 to     0.17517E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    84   88 from     0.41062E-01 to     0.44027E-01 ref=     2.0837    
 checkperc> Increasing con cutoff atoms    85   86 from     0.10915E-01 to     0.12503E-01 ref=     1.0469    
 checkperc> Increasing con cutoff atoms    60   64 from     0.17517E-01 to     0.28963E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   64 from     0.60548E-01 to     0.67326E-01 ref=     2.7714    
 checkperc> Increasing con cutoff atoms    62   65 from     0.34289E-01 to     0.44338E-01 ref=     2.4549    
 checkperc> Increasing con cutoff atoms    63   64 from     0.21840E-01 to     0.25467E-01 ref=     2.1097    
 checkperc> Increasing con cutoff atoms    64   74 from     0.11452     to     0.11577     ref=     2.5362    
 checkperc> Increasing con cutoff atoms    66   67 from     0.31559E-02 to     0.38899E-02 ref=     1.2299    
 checkperc> Increasing con cutoff atoms    73   75 from     0.83456E-02 to     0.86230E-02 ref=     1.4550    
 checkperc> Increasing con cutoff atoms    75   76 from     0.71053E-02 to     0.86710E-02 ref=     1.5205    
 checkperc> Increasing con cutoff atoms    75   80 from     0.35113E-01 to     0.39352E-01 ref=     3.8147    
 checkperc> Increasing con cutoff atoms    84   86 from     0.37157E-01 to     0.40484E-01 ref=     2.0803    
 checkperc> Increasing con cutoff atoms    84   87 from     0.47655E-01 to     0.55813E-01 ref=     2.0673    
 checkperc> Increasing con cutoff atoms    86   87 from     0.24496E-01 to     0.27801E-01 ref=     1.6933    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     21328.    
 decide> The unconnected minima in the chain and their distances are:
     9        9.20     8     7       27.36     1 
 

 tryconnect> Interpolation for minima 8_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=   122
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -375.5700054     RMS=4.715361597     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   15.68     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1435 Dev= 0.23% S= 9.39 time= 0.68
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  27.98

 tryconnect> Interpolation for minima 1_S 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=    12
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    209 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    234 steps, energy/image=    -368.6167320     RMS=.4020810182     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   45.71     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 455 RMS= 0.6534 Dev= 4.81% S= 32.45 time= 6.92
 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=  20.66
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     22835.    
 decide> The unconnected minima in the chain and their distances are:
     5       22.49     1 
 

 tryconnect> Interpolation for minima 1_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=    19
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    158 fraction=    0.990000 images=    15 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    183 steps, energy/image=    -301.9199312     RMS=13.59796237     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   37.42     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0398 Dev= 4.87% S= 28.58 time= 21.27
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.47

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1026 steps. Energy=    -381.1466521       time=       2.70
 Minus side of path:                    1440 steps. Energy=    -385.7689833       time=       5.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1466521  2.5726         -378.5740420  7.1949         -385.7689833  26.133  22.539   1.750  82.844
        Known (#5)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -385.7689833  7.1949        -378.5740420  2.5726        -381.1466521  26.133  22.539   1.750  82.844
   3     -381.1466521 0.42408        -380.7225717 0.40526        -381.1278293  30.808  28.623   1.893  76.592
   2     -381.1278293  1.2033        -379.9245214 0.15138E-02    -379.9260352  23.939  23.907   1.829  79.271

 Number of TS in the path       =      3
 Number of cycles               =      7

 Elapsed time=                               259.51
 OPTIM> # of energy calls=                         22 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             98832 time=         110.43 %= 42.6
 OPTIM> # of energy+gradient+Hessian calls=      1204 time=           5.37 %=  2.1
