
 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)@comp34.ch.
                 Created on  5/28/12 at 13: 2:33 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=    -380.0677513     RMS force=    0.9921181688E-06
 OPTIM> Final energy  =    -385.0052262     RMS force=    0.9812633651E-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=     40714.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.40     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 350 RMS= 0.4186 Dev= 1.70% S= 37.81 time= 4.90
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         89
 DNEB run yielded 2 true transition state(s) time=  12.92

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     957 steps. Energy=    -380.0677513       time=       2.35
 Minus side of path:                    1845 steps. Energy=    -391.6562364       time=      13.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0677513 0.91644E-02     -380.0585869  11.598         -391.6562364  41.448  40.887   2.737  52.977
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     950 steps. Energy=    -381.0004776       time=       3.73
 Minus side of path:                    1304 steps. Energy=    -391.1766914       time=       5.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.0004776 0.72784E-01     -380.9276941  10.249         -391.1766914  35.748  35.171   2.447  59.264
        *NEW* (Placed in 4)                                     *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      2 steps with      1 missing connections, weight=     3089.8    
 decide> The unconnected minima in the chain and their distances are:
     2       14.56     3 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.1844 Dev= 0.71% S= 15.39 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   7.83

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     998 steps. Energy=    -385.5492809       time=       3.57
 Minus side of path:                     979 steps. Energy=    -389.0531689       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5492809  1.2060         -384.3432929  4.7099         -389.0531689  15.481  14.664  13.416  10.808
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2612.4    
 decide> The unconnected minima in the chain and their distances are:
     2       10.71     6     7       11.14     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0303 Dev= 0.09% S= 10.73 time= 0.46
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.44

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     934 steps. Energy=    -385.0052262       time=       2.88
 Minus side of path:                     988 steps. Energy=    -385.5492809       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0052262 0.21186E-01     -384.9840403 0.56524         -385.5492809  11.212  10.716   2.231  64.987
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 7_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 1.7875 Dev= 0.82% S= 11.77 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   6.52

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     969 steps. Energy=    -392.3683405       time=       3.08
 Minus side of path:                     995 steps. Energy=    -391.7748680       time=       3.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3683405  2.7746         -389.5937803  2.1811         -391.7748680  13.594  12.666   2.715  53.400
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2290.9    
 decide> The unconnected minima in the chain and their distances are:
     6       13.18     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3025 Dev= 0.48% S= 14.01 time= 0.45
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.98
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2661.5    
 decide> The unconnected minima in the chain and their distances are:
     7        5.43     8     8       13.58     3 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.7582 Dev= 2.31% S= 5.79 time= 0.20
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.83

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     874 steps. Energy=    -389.3558108       time=       2.79
 Minus side of path:                     903 steps. Energy=    -389.0531689       time=       3.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3558108 0.31850         -389.0373146 0.15854E-01     -389.0531689   9.672   9.440   3.159  45.906
        *NEW* (Placed in 10)                                    Known (#7)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.1905 Dev= 0.83% S= 14.12 time= 0.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   5.42

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1022 steps. Energy=    -391.7748680       time=       4.55
 Minus side of path:                     990 steps. Energy=    -391.6562364       time=       4.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7748680  2.1829         -389.5919319  2.0643         -391.6562364  17.290  16.344   2.504  57.915
        Known (#9)                                              Known (#3)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     113.62    
 decide> The unconnected minima in the chain and their distances are:
    10        4.84     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.4490 Dev= 2.32% S= 5.31 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   7.39
 isnewts> transition state is the same as number        6 energy=     -389.0373146092
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     897 steps. Energy=    -389.0531689       time=       3.20
 Minus side of path:                     886 steps. Energy=    -389.3558108       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0531689 0.15854E-01     -389.0373146 0.31850         -389.3558108   9.672   9.440   3.160  45.884
        Known (#7)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     227.24    
 decide> The unconnected minima in the chain and their distances are:
    10        4.84     9 
 

 tryconnect> 385-iteration DNEB run for minima 9_S and 10_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 385 RMS= 0.8345 Dev= 4.79% S= 8.75 time= 6.03
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   8.41

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1090 steps. Energy=    -392.3683405       time=       3.24
 Minus side of path:                     957 steps. Energy=    -391.7748680       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3683405  2.4923         -389.8760295  1.8988         -391.7748680  14.957  12.665   2.682  54.065
        Known (#8)                                              Known (#9)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     928 steps. Energy=    -389.3558108       time=       2.44
 Minus side of path:                    1044 steps. Energy=    -392.3683405       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3558108  2.8196         -386.5362249  5.8321         -392.3683405  15.691  11.519   2.874  50.454
        Known (#10)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -380.0677513 0.91644E-02    -380.0585869  11.598        -391.6562364  41.448  40.887   2.737  52.977
   7     -391.6562364  2.0643        -389.5919319  2.1829        -391.7748680  17.290  16.344   2.504  57.915
   5     -391.7748680  2.1811        -389.5937803  2.7746        -392.3683405  13.594  12.666   2.715  53.400
  10     -392.3683405  5.8321        -386.5362249  2.8196        -389.3558108  15.691  11.519   2.874  50.454
   6     -389.3558108 0.31850        -389.0373146 0.15854E-01    -389.0531689   9.672   9.440   3.159  45.906
   3     -389.0531689  4.7099        -384.3432929  1.2060        -385.5492809  15.481  14.664  13.416  10.808
   4     -385.5492809 0.56524        -384.9840403 0.21186E-01    -385.0052262  11.212  10.716   2.231  64.987

 Number of TS in the path       =      7
 Number of cycles               =      7

 Elapsed time=                               168.78
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             42076 time=          59.04 %= 35.0
 OPTIM> # of energy+gradient+Hessian calls=       651 time=           3.45 %=  2.0
