
 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> 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)@comp32.ch.
                 Created on  5/28/12 at 13: 0:10 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
 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> 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=    -377.6390132     RMS force=    0.9868132303E-06
 OPTIM> Final energy  =    -381.3066617     RMS force=    0.9731877753E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     68097.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.84     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 420 RMS= 0.1528 Dev= 0.47% S= 49.55 time= 5.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.83

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1024 steps. Energy=    -378.2543928       time=       2.85
 Minus side of path:                    1008 steps. Energy=    -377.6392480       time=       3.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.2543928  2.9599         -375.2944682  2.3448         -377.6392480   9.455   7.937  17.680   8.201
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     68556.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.93     4     4        2.13     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 4_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 420 RMS= 0.1900 Dev= 0.49% S= 49.52 time= 5.50
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   7.27
 isnewts> transition state is the same as number        1 energy=     -375.2944682348
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     996 steps. Energy=    -377.6392480       time=       3.71
 Minus side of path:                     988 steps. Energy=    -378.2543928       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6392480  2.3448         -375.2944682  2.9599         -378.2543928   9.455   7.938  17.642   8.219
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0290 Dev= 0.43% S= 2.13 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.93

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1016 steps. Energy=    -377.6390132       time=       2.39
 Minus side of path:                     983 steps. Energy=    -377.6392480       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6390132 0.52994E-01     -377.5860191 0.53229E-01     -377.6392480   2.264   2.126   9.780  14.826
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     78563.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.83     3 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 3_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 420 RMS= 0.1577 Dev= 0.54% S= 51.15 time= 5.48
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  12.01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1116 steps. Energy=    -379.0771301       time=       3.77
 Minus side of path:                    1166 steps. Energy=    -378.2543928       time=       4.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0771301  2.5381         -376.5390568  1.7153         -378.2543928  43.216  34.340   1.870  77.554
        *NEW* (Placed in 5)                                     Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     77597.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.65     5 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 5_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 420 RMS= 0.1219 Dev= 0.47% S= 49.05 time= 5.64
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=   9.84

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1197 steps. Energy=    -381.3066617       time=       4.25
 Minus side of path:                    1209 steps. Energy=    -379.0771301       time=       4.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3066617  5.4294         -375.8772416  3.1999         -379.0771301  53.090  43.435   3.029  47.866
        Known (#2)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -377.6390132 0.52994E-01    -377.5860191 0.53229E-01    -377.6392480   2.264   2.126   9.780  14.826
   1     -377.6392480  2.3448        -375.2944682  2.9599        -378.2543928   9.455   7.937  17.680   8.201
   4     -378.2543928  1.7153        -376.5390568  2.5381        -379.0771301  43.216  34.340   1.870  77.554
   5     -379.0771301  3.1999        -375.8772416  5.4294        -381.3066617  53.090  43.435   3.029  47.866

 Number of TS in the path       =      4
 Number of cycles               =      4

 Elapsed time=                                95.24
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             36456 time=          38.94 %= 40.9
 OPTIM> # of energy+gradient+Hessian calls=       360 time=           1.62 %=  1.7
