
 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)@comp30.ch.
                 Created on  5/28/12 at 10:31: 9 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=    -391.7907797     RMS force=    0.9529002328E-06
 OPTIM> Final energy  =    -391.2046100     RMS force=    0.8740176579E-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      56.08125776    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3357.7    
 decide> The unconnected minima in the chain and their distances are:
     2       14.92     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=   103
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    113 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    138 steps, energy/image=    -233.3927708     RMS=22.03613067     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   23.64     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.1720 Dev= 2.10% S= 20.02 time= 2.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.62

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     915 steps. Energy=    -391.7338274       time=       2.17
 Minus side of path:                     964 steps. Energy=    -391.1902169       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7338274  4.7293         -387.0044979  4.1857         -391.1902169  20.620  13.767   9.016  16.082
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    11   14 from     0.27569E-01 to     0.28545E-01 ref=     2.4563    
 checkperc> Increasing con cutoff atoms   106  107 from     0.26399E-01 to     0.27840E-01 ref=     2.2510    
 checkperc> Increasing con cutoff atoms   120  121 from     0.60051E-02 to     0.61699E-02 ref=     1.3731    
 checkperc> Increasing con cutoff atoms   121  123 from     0.27058E-02 to     0.28035E-02 ref=     1.3746    
 checkperc> Increasing con cutoff atoms   121  128 from     0.82934E-02 to     0.94862E-02 ref=     2.3409    
 checkperc> Increasing con cutoff atoms     1    3 from     0.38780E-02 to     0.39121E-02 ref=     1.0524    
 checkperc> Increasing con cutoff atoms     1    4 from     0.24062E-01 to     0.24610E-01 ref=     1.7418    
 checkperc> Increasing con cutoff atoms     1    5 from     0.43016E-01 to     0.43164E-01 ref=     1.9477    
 checkperc> Increasing con cutoff atoms     1    6 from     0.32168E-01 to     0.33500E-01 ref=     2.1635    
 checkperc> Increasing con cutoff atoms     2    5 from     0.64589E-01 to     0.64670E-01 ref=     2.0118    
 checkperc> Increasing con cutoff atoms     3    4 from     0.81090E-02 to     0.81551E-02 ref=     1.0418    
 checkperc> Increasing con cutoff atoms     9   12 from     0.21073E-01 to     0.21597E-01 ref=     1.9898    
 checkperc> Increasing con cutoff atoms    11   12 from     0.32189E-02 to     0.32584E-02 ref=    0.98055    
 checkperc> Increasing con cutoff atoms    11   14 from     0.28545E-01 to     0.28630E-01 ref=     2.4563    
 checkperc> Increasing con cutoff atoms    13   26 from     0.22207E-01 to     0.22278E-01 ref=     2.4186    
 checkperc> Increasing con cutoff atoms    15   22 from     0.12040E-01 to     0.12536E-01 ref=     3.4418    
 checkperc> Increasing con cutoff atoms    16   18 from     0.23611E-02 to     0.26407E-02 ref=     1.3736    
 checkperc> Increasing con cutoff atoms    17   23 from     0.59518E-02 to     0.62343E-02 ref=     2.7039    
 checkperc> Increasing con cutoff atoms    18   23 from     0.15056E-02 to     0.15776E-02 ref=     1.3860    
 checkperc> Increasing con cutoff atoms    18   24 from     0.35405E-02 to     0.43532E-02 ref=     2.4263    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     45.848    
 decide> The unconnected minima in the chain and their distances are:
     2        0.86     4     3        3.56     1 
 

 tryconnect> Interpolation for minima 2_F 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=   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=    -387.2800731     RMS=.5159462265E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   4.233     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 0.7303 Dev= 43.51% S= 0.91 time= 0.21
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     855 steps. Energy=    -391.1609202       time=       2.64
 Minus side of path:                     887 steps. Energy=    -391.1902169       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1609202 0.71457E-01     -391.0894629 0.10075         -391.1902169   4.190   4.151   3.810  38.055
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms     3    4 from     0.81551E-02 to     0.84219E-02 ref=     1.0418    
 checkperc> Increasing con cutoff atoms     4    5 from     0.13922E-01 to     0.16271E-01 ref=     2.0888    
 checkperc> Increasing con cutoff atoms     9   12 from     0.21597E-01 to     0.22357E-01 ref=     1.9898    
 checkperc> Increasing con cutoff atoms    11   12 from     0.32584E-02 to     0.35228E-02 ref=    0.98055    
 checkperc> Increasing con cutoff atoms    13   28 from     0.11943     to     0.11981     ref=     2.4983    
 checkperc> Increasing con cutoff atoms    25   27 from     0.45144E-02 to     0.45376E-02 ref=     1.3315    
 checkperc> Increasing con cutoff atoms    98  103 from     0.16672E-02 to     0.25019E-02 ref=     1.3863    
 checkperc> Increasing con cutoff atoms   102  104 from     0.17297E-02 to     0.26149E-02 ref=     1.3858    
 checkperc> Increasing con cutoff atoms   116  130 from     0.99179E-01 to     0.11718     ref=     2.5363    
 checkperc> Increasing con cutoff atoms   130  134 from     0.30207E-01 to     0.30308E-01 ref=     2.4656    
 checkperc> Increasing con cutoff atoms   132  145 from     0.11879     to     0.16982     ref=     3.4928    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   144
 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=    -387.7826460     RMS=.8282220457E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   10.97     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.0337 Dev= 0.20% S= 3.56 time= 0.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.44

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     901 steps. Energy=    -391.7338274       time=       3.44
 Minus side of path:                     924 steps. Energy=    -391.7907797       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7338274 0.14347E-01     -391.7194809 0.71299E-01     -391.7907797   3.610   3.559   5.490  26.411
        Known (#3)                                              Known (#1)
 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=     1.2587    
 decide> The unconnected minima in the chain and their distances are:
     2        0.86     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -387.2809273     RMS=.2090235946E-01 images=  14
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   4.575     Attempts, images and iterations=     1    10   350
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 350 RMS= 0.0059 Dev= 1.92% S= 0.87 time= 5.04
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.32

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     804 steps. Energy=    -391.1902169       time=       1.92
 Minus side of path:                     839 steps. Energy=    -391.2046100       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1902169 0.16944E-02     -391.1885226 0.16087E-01     -391.2046100   0.864   0.856   3.052  47.503
        Known (#4)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -391.7907797 0.71299E-01    -391.7194809 0.14347E-01    -391.7338274   3.610   3.559   5.490  26.411
   1     -391.7338274  4.7293        -387.0044979  4.1857        -391.1902169  20.620  13.767   9.016  16.082
   4     -391.1902169 0.16944E-02    -391.1885226 0.16087E-01    -391.2046100   0.864   0.856   3.052  47.503

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

 Elapsed time=                                44.76
 OPTIM> # of energy calls=                          8 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             16788 time=          23.73 %= 53.0
 OPTIM> # of energy+gradient+Hessian calls=       105 time=           0.46 %=  1.0
