
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp29.ch.
                 Created on  5/28/12 at 10:31:31 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=    -383.3551822     RMS force=    0.9284769086E-06
 OPTIM> Final energy  =    -388.4876847     RMS force=    0.8902345791E-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      41.85635349    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     73376.    
 decide> The unconnected minima in the chain and their distances are:
     2       41.82     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=    10
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    344 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    369 steps, energy/image=    -369.4363431     RMS=1.504428369     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   42.27     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0563 Dev= 3.13% S= 49.05 time= 6.45
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   5.78

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1376 steps. Energy=    -386.5483014       time=       5.74
 Minus side of path:                    1082 steps. Energy=    -388.4876847       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5483014  8.5619         -377.9864211  10.501         -388.4876847  43.128  34.040   2.436  59.530
        *NEW* (Placed in 3)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    38   47 from     0.12210     to     0.16357     ref=     5.6409    
 checkperc> Increasing con cutoff atoms    40   43 from     0.11087E-01 to     0.11403E-01 ref=     2.5266    
 checkperc> Increasing con cutoff atoms    41   42 from     0.19249E-02 to     0.20896E-02 ref=     1.3578    
 checkperc> Increasing con cutoff atoms    43   44 from     0.58239E-02 to     0.88362E-02 ref=     3.6093    
 checkperc> Increasing con cutoff atoms    43   45 from     0.60574E-02 to     0.73563E-02 ref=     3.5256    
 checkperc> Increasing con cutoff atoms    43   48 from     0.51992E-03 to     0.64652E-03 ref=     1.3870    
 checkperc> Increasing con cutoff atoms    44   47 from     0.71068E-02 to     0.92612E-02 ref=     3.4575    
 checkperc> Increasing con cutoff atoms    44   48 from     0.95113E-02 to     0.12556E-01 ref=     4.4915    
 checkperc> Increasing con cutoff atoms    44   49 from     0.97420E-02 to     0.12444E-01 ref=     4.4335    
 checkperc> Increasing con cutoff atoms    45   48 from     0.77009E-02 to     0.96454E-02 ref=     4.0159    
 checkperc> Increasing con cutoff atoms    45   49 from     0.73921E-02 to     0.10025E-01 ref=     3.5817    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     78259.    
 decide> The unconnected minima in the chain and their distances are:
     3       42.73     1 
 

 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=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    295 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    320 steps, energy/image=    -375.5915793     RMS=1.033290746     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   43.63     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0388 Dev= 1.64% S= 47.23 time= 7.66
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   8.43

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     984 steps. Energy=    -386.0729061       time=       2.50
 Minus side of path:                     996 steps. Energy=    -386.5483014       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0729061 0.13505         -385.9378595 0.61044         -386.5483014   7.840   7.253   1.557  93.149
        *NEW* (Placed in 4)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    38   42 from     0.62465E-01 to     0.11737     ref=     4.4537    
 checkperc> Increasing con cutoff atoms    38   47 from     0.16357     to     0.26400     ref=     5.6409    
 checkperc> Increasing con cutoff atoms    39   43 from     0.48999E-01 to     0.49247E-01 ref=     3.2908    
 checkperc> Increasing con cutoff atoms    39   44 from     0.15758E-01 to     0.23091E-01 ref=     2.5328    
 checkperc> Increasing con cutoff atoms    39   45 from     0.58721E-02 to     0.10779E-01 ref=     3.6162    
 checkperc> Increasing con cutoff atoms    39   46 from     0.12296E-01 to     0.17425E-01 ref=     4.5141    
 checkperc> Increasing con cutoff atoms    40   44 from     0.10395E-02 to     0.11120E-02 ref=     1.3812    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     62125.    
 decide> The unconnected minima in the chain and their distances are:
     4       39.57     1 
 

 tryconnect> Interpolation for minima 1_S and 4_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> switch on true potential at step    269 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    294 steps, energy/image=    -211.6960776     RMS=15.13515862     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   44.05     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 455 RMS= 0.0416 Dev= 1.46% S= 43.40 time= 7.43
 Following    2 images are candidates for TS:    1    8  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         87
 DNEB run yielded 2 true transition state(s) time=  12.67

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1097 steps. Energy=    -387.1746544       time=       4.73
 Minus side of path:                     977 steps. Energy=    -383.3551822       time=       4.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1746544  3.8532         -383.3214602 0.33722E-01     -383.3551822  14.700  13.699   5.341  27.150
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     995 steps. Energy=    -385.6168522       time=       4.49
 Minus side of path:                    1059 steps. Energy=    -387.1034948       time=       4.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6168522 0.49740E-01     -385.5671127  1.5364         -387.1034948  22.422  20.342   2.452  59.133
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     7931.7    
 decide> The unconnected minima in the chain and their distances are:
     4       19.92     6     7        1.87     5 
 

 tryconnect> Interpolation for minima 4_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=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     60 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     85 steps, energy/image=    -333.8183757     RMS=20.34687610     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   23.89     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.0332 Dev= 0.86% S= 20.14 time= 2.29
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   7.89

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1176 steps. Energy=    -386.2270562       time=       3.80
 Minus side of path:                     951 steps. Energy=    -386.1180353       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2270562 0.31308         -385.9139808 0.20405         -386.1180353  16.701  16.002   3.112  46.588
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    38   42 from     0.11737     to     0.21525     ref=     4.4537    
 checkperc> Increasing con cutoff atoms    38   47 from     0.26400     to     0.37156     ref=     5.6409    
 checkperc> Increasing con cutoff atoms    39   43 from     0.49247E-01 to     0.67551E-01 ref=     3.2908    
 checkperc> Increasing con cutoff atoms    39   44 from     0.23091E-01 to     0.26378E-01 ref=     2.5328    
 checkperc> Increasing con cutoff atoms    39   47 from     0.21256E-01 to     0.28529E-01 ref=     4.9080    
 checkperc> Increasing con cutoff atoms    39   48 from     0.47355E-01 to     0.71586E-01 ref=     4.6344    
 checkperc> Increasing con cutoff atoms    39   49 from     0.37771E-01 to     0.55282E-01 ref=     5.2906    
 checkperc> Increasing con cutoff atoms    40   43 from     0.11403E-01 to     0.15815E-01 ref=     2.5266    
 checkperc> Increasing con cutoff atoms    40   44 from     0.11120E-02 to     0.16184E-02 ref=     1.3812    
 checkperc> Increasing con cutoff atoms    40   47 from     0.73516E-02 to     0.95629E-02 ref=     3.4467    
 checkperc> Increasing con cutoff atoms    40   48 from     0.12858E-01 to     0.18399E-01 ref=     3.6718    
 checkperc> Increasing con cutoff atoms    40   49 from     0.12629E-01 to     0.16456E-01 ref=     4.0238    
 checkperc> Increasing con cutoff atoms    41   42 from     0.20896E-02 to     0.36344E-02 ref=     1.3578    
 checkperc> Increasing con cutoff atoms    42   47 from     0.36405E-03 to     0.70451E-03 ref=     1.3720    
 checkperc> Increasing con cutoff atoms    42   48 from     0.29570E-02 to     0.38957E-02 ref=     2.7027    
 checkperc> Increasing con cutoff atoms    42   49 from     0.21979E-02 to     0.44727E-02 ref=     2.3310    
 checkperc> Increasing con cutoff atoms    43   44 from     0.88362E-02 to     0.13484E-01 ref=     3.6093    
 checkperc> Increasing con cutoff atoms    43   45 from     0.73563E-02 to     0.10480E-01 ref=     3.5256    
 checkperc> Increasing con cutoff atoms    44   45 from     0.14063E-02 to     0.19802E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    44   46 from     0.22885E-02 to     0.36829E-02 ref=     2.0488    
 checkperc> Increasing con cutoff atoms    44   47 from     0.92612E-02 to     0.16975E-01 ref=     3.4575    
 checkperc> Increasing con cutoff atoms    44   48 from     0.12556E-01 to     0.20993E-01 ref=     4.4915    
 checkperc> Increasing con cutoff atoms    44   49 from     0.12444E-01 to     0.21725E-01 ref=     4.4335    
 checkperc> Increasing con cutoff atoms    45   46 from     0.27750E-02 to     0.27811E-02 ref=    0.98247    
 checkperc> Increasing con cutoff atoms    45   47 from     0.75901E-02 to     0.11191E-01 ref=     2.3804    
 checkperc> Increasing con cutoff atoms    45   48 from     0.96454E-02 to     0.14746E-01 ref=     4.0159    
 checkperc> Increasing con cutoff atoms    45   49 from     0.10025E-01 to     0.15650E-01 ref=     3.5817    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_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=   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=    -383.2662359     RMS=.3323377988E-01 images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   5.665     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.0541 Dev= 3.68% S= 1.87 time= 0.17
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.73

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     989 steps. Energy=    -387.1034948       time=       2.34
 Minus side of path:                    1003 steps. Energy=    -387.1746544       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1034948 0.18851E-02     -387.1016098 0.73045E-01     -387.1746544   1.869   1.868   2.389  60.700
        Known (#7)                                              Known (#5)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     7871.1    
 decide> The unconnected minima in the chain and their distances are:
     4        2.59     9     9       19.86     6 
 

 tryconnect> Interpolation for minima 4_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=    -382.1916031     RMS=.8155378768E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   3.991     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0597 Dev= 0.84% S= 2.59 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.85

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     977 steps. Energy=    -386.1180353       time=       2.44
 Minus side of path:                     883 steps. Energy=    -386.0729061       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1180353 0.45265E-01     -386.0727702 0.13584E-03     -386.0729061   2.593   2.591   5.692  25.475
        Known (#9)                                              Known (#4)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 6_S and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -370.4366462     RMS=6.211430748     images=   4
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   25.44     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.0572 Dev= 1.08% S= 20.04 time= 2.27
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.65

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1738 steps. Energy=    -387.1746544       time=       9.98
 Minus side of path:                    1014 steps. Energy=    -385.6168522       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1746544  1.7854         -385.3892837 0.22757         -385.6168522  33.896  20.442   2.460  58.953
        Known (#5)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     10661.    
 decide> The unconnected minima in the chain and their distances are:
     8       21.98     7 
 

 tryconnect> Interpolation for minima 7_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    73
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -212.9737173     RMS=66.21634066     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   29.30     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 280 RMS= 0.0873 Dev= 0.92% S= 23.41 time= 2.86
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.03

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     990 steps. Energy=    -386.8980061       time=       2.78
 Minus side of path:                     994 steps. Energy=    -387.1034948       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8980061 0.22523E-01     -386.8754830 0.22801         -387.1034948   2.745   2.653   4.246  34.152
        *NEW* (Placed in 10)                                    Known (#7)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     9688.2    
 decide> The unconnected minima in the chain and their distances are:
     8       21.29    10 
 

 tryconnect> Interpolation for minima 8_F and 10_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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    129 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    154 steps, energy/image=     3663.142078     RMS=5867.998316     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   29.39     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0338 Dev= 1.23% S= 22.78 time= 2.94
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   7.91

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1470 steps. Energy=    -387.1746544       time=       6.71
 Minus side of path:                    1458 steps. Energy=    -390.9589422       time=       5.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1746544  1.6966         -385.4780421  5.4809         -390.9589422  43.691  33.022   3.729  38.882
        Known (#5)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    36   39 from     0.22816E-01 to     0.37681E-01 ref=     2.4628    
 checkperc> Increasing con cutoff atoms    39   50 from     0.32466E-01 to     0.42942E-01 ref=     2.5055    
 checkperc> Increasing con cutoff atoms    40   46 from     0.27229E-02 to     0.31486E-02 ref=     3.1110    
 checkperc> Increasing con cutoff atoms    41   46 from     0.22042E-02 to     0.52682E-02 ref=     3.1779    
 checkperc> Increasing con cutoff atoms    42   46 from     0.16835E-02 to     0.30145E-02 ref=     2.0734    
 checkperc> Increasing con cutoff atoms    97  102 from     0.16029E-02 to     0.17423E-02 ref=     1.3716    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3802.8    
 decide> The unconnected minima in the chain and their distances are:
     4       15.59    11 
 

 tryconnect> Interpolation for minima 4_F and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     58 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     83 steps, energy/image=    -353.7356453     RMS=11.08395086     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      4    11 dist=   22.35     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.1762 Dev= 1.18% S= 16.21 time= 1.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.50

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1039 steps. Energy=    -390.9589422       time=       3.77
 Minus side of path:                     966 steps. Energy=    -386.6151146       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9589422  4.4036         -386.5552970 0.59818E-01     -386.6151146  16.277  13.875   2.079  69.745
        Known (#11)                                             *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    39   41 from     0.25251E-01 to     0.25496E-01 ref=     2.6088    
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     875.66    
 decide> The unconnected minima in the chain and their distances are:
     3        9.56    12 
 

 tryconnect> Interpolation for minima 3_F and 12_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=   128
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -382.2037914     RMS=.1093568940     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   12.96     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.0395 Dev= 0.62% S= 9.59 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.04

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     985 steps. Energy=    -386.5483014       time=       3.43
 Minus side of path:                    1069 steps. Energy=    -386.9854348       time=       4.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5483014 0.25724         -386.2910631 0.69437         -386.9854348  16.583  14.599   7.355  19.715
        Known (#3)                                              *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    45   46 from     0.27811E-02 to     0.27970E-02 ref=    0.98247    
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     905.62    
 decide> The unconnected minima in the chain and their distances are:
    13        9.67    12 
 

 tryconnect> Interpolation for minima 12_S and 13_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=   128
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -374.5573182     RMS=5.987411120     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     12    13 dist=   16.53     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.0493 Dev= 0.77% S= 9.76 time= 0.80
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1012 steps. Energy=    -386.9854348       time=       3.11
 Minus side of path:                     969 steps. Energy=    -386.6151146       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9854348 0.42038         -386.5650512 0.50063E-01     -386.6151146   9.818   9.668   4.467  32.462
        Known (#13)                                             Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -383.3551822 0.33722E-01    -383.3214602  3.8532        -387.1746544  14.700  13.699   5.341  27.150
  10     -387.1746544  1.6966        -385.4780421  5.4809        -390.9589422  43.691  33.022   3.729  38.882
  11     -390.9589422  4.4036        -386.5552970 0.59818E-01    -386.6151146  16.277  13.875   2.079  69.745
  13     -386.6151146 0.50063E-01    -386.5650512 0.42038        -386.9854348   9.818   9.668   4.467  32.462
  12     -386.9854348 0.69437        -386.2910631 0.25724        -386.5483014  16.583  14.599   7.355  19.715
   1     -386.5483014  8.5619        -377.9864211  10.501        -388.4876847  43.128  34.040   2.436  59.530

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

 Elapsed time=                               219.46
 OPTIM> # of energy calls=                         24 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             70275 time=          89.94 %= 41.0
 OPTIM> # of energy+gradient+Hessian calls=       771 time=           3.58 %=  1.6
