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

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp34.ch.
                 Created on  5/28/12 at 10:31:11 by user: wales       

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

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

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

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

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

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -388.1160328     RMS force=    0.9368442178E-06
 OPTIM> Final energy  =    -387.4135552     RMS force=    0.8265137008E-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      26.51107892    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     17616.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.99     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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    192 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    217 steps, energy/image=    -361.1999750     RMS=2.612916569     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   31.17     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0647 Dev= 4.21% S= 30.18 time= 3.87
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         82
 Converged to TS (number of iterations):        101
 DNEB run yielded 2 true transition state(s) time=  16.00

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1032 steps. Energy=    -389.2872173       time=       2.74
 Minus side of path:                     921 steps. Energy=    -387.1183587       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2872173  2.3358         -386.9513923 0.16697         -387.1183587  14.726  13.373   9.553  15.179
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    64   66 from     0.31456E-01 to     0.31651E-01 ref=     2.5687    
 checkperc> Increasing con cutoff atoms    91   93 from     0.63563E-02 to     0.63707E-02 ref=     1.4564    
 checkperc> Increasing con cutoff atoms   119  126 from     0.31031E-01 to     0.31071E-01 ref=     4.5210    
 checkperc> Increasing con cutoff atoms   121  128 from     0.82934E-02 to     0.87916E-02 ref=     2.3409    
 checkperc> Increasing con cutoff atoms   123  126 from     0.24579E-01 to     0.27050E-01 ref=     4.4076    
 checkperc> Increasing con cutoff atoms   126  127 from     0.34631E-01 to     0.36479E-01 ref=     2.6982    
 checkperc> Increasing con cutoff atoms   126  129 from     0.40764E-01 to     0.42509E-01 ref=     4.0389    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10584E-01 to     0.10826E-01 ref=     1.0474    
 checkperc> Increasing con cutoff atoms   109  116 from     0.54721E-01 to     0.56080E-01 ref=     2.4525    
 checkperc> Increasing con cutoff atoms   109  118 from     0.52595E-01 to     0.52844E-01 ref=     3.8494    
 checkperc> Increasing con cutoff atoms   114  116 from     0.59669E-02 to     0.63887E-02 ref=     1.3394    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1078 steps. Energy=    -387.4135552       time=       2.75
 Minus side of path:                     972 steps. Energy=    -387.9306687       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4135552 0.56330         -386.8502578  1.0804         -387.9306687  26.577  25.018   2.601  55.745
        Known (#2)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    60   64 from     0.17241E-01 to     0.17286E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   64 from     0.60548E-01 to     0.60687E-01 ref=     2.7714    
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3747.6    
 decide> The unconnected minima in the chain and their distances are:
     5       15.52     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=    94
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -380.6094324     RMS=.9358532081     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   17.53     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2796 Dev= 1.31% S= 16.56 time= 1.21
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.82
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     5782.8    
 decide> The unconnected minima in the chain and their distances are:
     2       14.39     3     4       14.07     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=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -254.3445594     RMS=29.91618564     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   21.75     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.1835 Dev= 1.50% S= 15.23 time= 1.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.50

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     906 steps. Energy=    -387.4135552       time=       2.95
 Minus side of path:                     927 steps. Energy=    -387.3860533       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4135552 0.76053E-01     -387.3375019 0.48551E-01     -387.3860533   1.868   1.534   3.561  40.720
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -346.6182739     RMS=16.33808451     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   19.83     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.0491 Dev= 0.09% S= 14.26 time= 1.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     924 steps. Energy=    -387.0121805       time=       2.71
 Minus side of path:                     930 steps. Energy=    -387.1183587       time=       2.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0121805 0.64138E-02     -387.0057666 0.11259         -387.1183587   4.122   4.024  34.107   4.251
        *NEW* (Placed in 7)                                     Known (#4)
 checkperc> Increasing con cutoff atoms   109  116 from     0.56080E-01 to     0.56163E-01 ref=     2.4525    
 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=     4342.3    
 decide> The unconnected minima in the chain and their distances are:
     6       13.79     3     7       11.95     1 
 

 tryconnect> Interpolation for minima 3_U and 6_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     71 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     96 steps, energy/image=    -381.9847992     RMS=.6481491494     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   18.85     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.3284 Dev= 0.52% S= 14.24 time= 1.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.85

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     909 steps. Energy=    -388.1071294       time=       3.00
 Minus side of path:                     913 steps. Energy=    -387.3860533       time=       2.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1071294 0.85034         -387.2567862 0.12927         -387.3860533  13.566  12.730   2.376  61.015
        *NEW* (Placed in 8)                                     Known (#6)
 checkperc> Increasing con cutoff atoms   121  128 from     0.87916E-02 to     0.88016E-02 ref=     2.3409    
 checkperc> Increasing con cutoff atoms   123  126 from     0.27050E-01 to     0.27131E-01 ref=     4.4076    
 checkperc> Increasing con cutoff atoms   126  127 from     0.36479E-01 to     0.36549E-01 ref=     2.6982    
 checkperc> Increasing con cutoff atoms   126  129 from     0.42509E-01 to     0.42607E-01 ref=     4.0389    
 Unconnected minimum 8 found its way to F set.

 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=    93
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -350.3317327     RMS=12.45122945     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   20.41     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.0341 Dev= 0.56% S= 12.03 time= 1.74
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.96

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     906 steps. Energy=    -387.0121805       time=       2.91
 Minus side of path:                     906 steps. Energy=    -388.1160328       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0121805 0.25905E-01     -386.9862753  1.1298         -388.1160328  12.034  11.953   1.938  74.817
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     128.45    
 decide> The unconnected minima in the chain and their distances are:
     8        5.04     3 
 

 tryconnect> Interpolation for minima 3_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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -384.7950320     RMS=.3870066738     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   6.340     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.9651 Dev= 0.63% S= 5.50 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.53

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     895 steps. Energy=    -389.2872173       time=       2.70
 Minus side of path:                     908 steps. Energy=    -388.1071294       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2872173  3.5342         -385.7529810  2.3541         -388.1071294   5.813   5.042  39.033   3.715
        Known (#3)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -388.1160328  1.1298        -386.9862753 0.25905E-01    -387.0121805  12.034  11.953   1.938  74.817
   4     -387.0121805 0.64138E-02    -387.0057666 0.11259        -387.1183587   4.122   4.024  34.107   4.251
   1     -387.1183587 0.16697        -386.9513923  2.3358        -389.2872173  14.726  13.373   9.553  15.179
   7     -389.2872173  3.5342        -385.7529810  2.3541        -388.1071294   5.813   5.042  39.033   3.715
   5     -388.1071294 0.85034        -387.2567862 0.12927        -387.3860533  13.566  12.730   2.376  61.015
   3     -387.3860533 0.48551E-01    -387.3375019 0.76053E-01    -387.4135552   1.868   1.534   3.561  40.720

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

 Elapsed time=                               113.65
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             30580 time=          41.17 %= 36.2
 OPTIM> # of energy+gradient+Hessian calls=       605 time=           3.01 %=  2.7
