
 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 10:30:28 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=    -381.8415109     RMS force=    0.9664367083E-06
 OPTIM> Final energy  =    -377.2153963     RMS force=    0.9844289940E-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      71.48477755    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.11520E+06
 decide> The unconnected minima in the chain and their distances are:
     2       48.59     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    20
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   123
 intlbfgs> switch on true potential at step   1193 fraction=    0.990000 images=     5 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1218 steps, energy/image=    -114.8376300     RMS=10.87764049     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   53.50     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant     0.1505637004    
 Double-ended search iterations= 560 RMS= 0.1372 Dev= 8.91% S= 81.96 time= 9.62
 Following    3 images are candidates for TS:    4   11   15  
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         69
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time=  28.90

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1064 steps. Energy=    -380.9263577       time=       2.42
 Minus side of path:                    1016 steps. Energy=    -380.1934631       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9263577  5.3039         -375.6224439  4.5710         -380.1934631  22.259  11.575  20.010   7.246
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1037 steps. Energy=    -380.9263577       time=       2.45
 Minus side of path:                    1030 steps. Energy=    -382.2275456       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9263577  5.1922         -375.7341140  6.4934         -382.2275456  22.229  14.184  16.752   8.656
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     50552.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.45     3     4       17.92     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=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    328 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    353 steps, energy/image=    -327.0273521     RMS=1.025713331     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   43.75     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 455 RMS= 0.1302 Dev= 7.36% S= 52.84 time= 6.27
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):        244
 Converged to TS (number of iterations):         55
 DNEB run yielded 2 true transition state(s) time=  47.80
 isnewts> transition state is the same as number        2 energy=     -375.7341140078
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1386 steps. Energy=    -377.2153963       time=       6.06
 Minus side of path:                    1069 steps. Energy=    -379.8729766       time=       3.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2153963  1.2404         -375.9750438  3.8979         -379.8729766  51.791  48.241   1.909  75.944
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1058 steps. Energy=    -380.9263577       time=       3.50
 Minus side of path:                    1025 steps. Energy=    -382.2275456       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9263577  5.1922         -375.7341140  6.4934         -382.2275456  22.229  14.184  16.752   8.656
        Known (#3)                                              Known (#5)
 Connection established between members of the U 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=    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=    -352.1003530     RMS=10.21345519     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   24.98     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.0439 Dev= 0.74% S= 18.30 time= 1.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.78

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1026 steps. Energy=    -380.1934631       time=       3.56
 Minus side of path:                    1025 steps. Energy=    -381.8415109       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631 0.91911         -379.2743536  2.5672         -381.8415109  19.523  17.965   3.059  47.402
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     47389.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.15     5 
 

 tryconnect> Interpolation for minima 2_F and 5_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=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    284 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    309 steps, energy/image=     43.46049755     RMS=23.16359190     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   40.83     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0429 Dev= 2.80% S= 43.16 time= 5.52
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.65

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1025 steps. Energy=    -377.2153963       time=       2.44
 Minus side of path:                    1067 steps. Energy=    -381.0405983       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2153963 0.86691         -376.3484818  4.6921         -381.0405983  19.523  18.160   8.067  17.974
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     29233.    
 decide> The unconnected minima in the chain and their distances are:
     7       30.77     5 
 

 tryconnect> Interpolation for minima 5_S and 7_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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    140 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    165 steps, energy/image=     4.839035211     RMS=18.46411437     images=   4
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   39.59     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 385 RMS= 0.0676 Dev= 0.96% S= 32.81 time= 4.72
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.01

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1055 steps. Energy=    -382.1851430       time=       2.36
 Minus side of path:                    1070 steps. Energy=    -381.0405983       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1851430  1.4371         -380.7479973 0.29260         -381.0405983  32.142  30.546   3.385  42.836
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1.2938    
 decide> The unconnected minima in the chain and their distances are:
     8        1.09     5 
 

 tryconnect> Interpolation for minima 5_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=   145
 intlbfgs> Freezing    130 atoms
 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=    -378.3984489     RMS=.1210161366     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   1.675     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0286 Dev= 0.17% S= 1.09 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.88

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     998 steps. Energy=    -382.2275456       time=       3.45
 Minus side of path:                     974 steps. Energy=    -382.1851430       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.2275456 0.63064E-01     -382.1644819 0.20661E-01     -382.1851430   1.100   1.089  15.621   9.283
        Known (#5)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -381.8415109  2.5672        -379.2743536 0.91911        -380.1934631  19.523  17.965   3.059  47.402
   1     -380.1934631  4.5710        -375.6224439  5.3039        -380.9263577  22.259  11.575  20.010   7.246
   2     -380.9263577  5.1922        -375.7341140  6.4934        -382.2275456  22.229  14.184  16.752   8.656
   8     -382.2275456 0.63064E-01    -382.1644819 0.20661E-01    -382.1851430   1.100   1.089  15.621   9.283
   7     -382.1851430  1.4371        -380.7479973 0.29260        -381.0405983  32.142  30.546   3.385  42.836
   6     -381.0405983  4.6921        -376.3484818 0.86691        -377.2153963  19.523  18.160   8.067  17.974

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

 Elapsed time=                               173.84
 OPTIM> # of energy calls=                         12 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             56100 time=          59.20 %= 34.1
 OPTIM> # of energy+gradient+Hessian calls=       771 time=           3.12 %=  1.8
