
 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)@comp25.ch.
                 Created on  5/28/12 at 12:55: 5 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=    -386.9950363     RMS force=    0.9442932671E-06
 OPTIM> Final energy  =    -394.0946509     RMS force=    0.8441807438E-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=     77222.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.58     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 669 RMS= 8.3877 Dev= 0.39% S= 43.17 time= 10.83
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.98

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     962 steps. Energy=    -387.9802948       time=       2.49
 Minus side of path:                     949 steps. Energy=    -391.0049945       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9802948  3.0627         -384.9175871  6.0874         -391.0049945  11.898   8.872   4.172  34.752
        *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      3 steps with      2 missing connections, weight=     53112.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.95     4     3       37.47     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.5008 Dev= 0.29% S= 8.11 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.17

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     927 steps. Energy=    -394.0946509       time=       3.38
 Minus side of path:                     942 steps. Energy=    -391.0049945       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0946509  3.1910         -390.9036795 0.10131         -391.0049945   8.893   7.948   5.708  25.403
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 3_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 663 RMS= 27.5978 Dev= 0.71% S= 37.91 time= 9.93
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   7.32

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     953 steps. Energy=    -391.4223786       time=       3.24
 Minus side of path:                     931 steps. Energy=    -394.0946509       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4223786  7.0899         -384.3325023  9.7621         -394.0946509  21.377   6.751   6.854  21.157
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     58946.    
 decide> The unconnected minima in the chain and their distances are:
     5       38.92     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 5_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 837 RMS= 3.6839 Dev= 0.12% S= 39.67 time= 13.13
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        188
 DNEB run yielded 1 true transition state(s) time=  17.44

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1005 steps. Energy=    -386.9950363       time=       2.71
 Minus side of path:                    1364 steps. Energy=    -387.8109483       time=       4.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9950363  3.4544         -383.5405963  4.2704         -387.8109483  52.438  48.124   2.786  52.052
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4123.4    
 decide> The unconnected minima in the chain and their distances are:
     4       16.04     6 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 6_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.3304 Dev= 0.39% S= 16.37 time= 0.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   7.38

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     959 steps. Energy=    -386.8171364       time=       2.30
 Minus side of path:                    1012 steps. Energy=    -390.3633589       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8171364 0.77790E-01     -386.7393460  3.6240         -390.3633589  13.454  11.838   3.656  39.658
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4124.5    
 decide> The unconnected minima in the chain and their distances are:
     2        5.69     8     8       15.79     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.0907 Dev= 2.89% S= 6.70 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.78

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     923 steps. Energy=    -390.3633589       time=       2.12
 Minus side of path:                     905 steps. Energy=    -394.3499605       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3633589  3.0565         -387.3068460  7.0431         -394.3499605   5.317   3.397   3.444  42.098
        Known (#8)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 6_S and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.3302 Dev= 0.87% S= 16.06 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.06

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     960 steps. Energy=    -390.3633589       time=       2.24
 Minus side of path:                     970 steps. Energy=    -391.4223786       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3633589  4.5842         -385.7791563  5.6432         -391.4223786  15.489  10.192   4.165  34.811
        Known (#8)                                              Known (#5)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4001.9    
 decide> The unconnected minima in the chain and their distances are:
     9       15.88     6 
 

 tryconnect> 140-iteration DNEB run for minima 6_S and 9_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.3819 Dev= 1.10% S= 16.30 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.01
 isnewts> transition state is the same as number        7 energy=     -385.7791562923
 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:                     956 steps. Energy=    -390.3633589       time=       2.19
 Minus side of path:                     983 steps. Energy=    -391.4223786       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3633589  4.5842         -385.7791563  5.6432         -391.4223786  15.489  10.193   4.155  34.897
        Known (#8)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4365.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.34     6 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 6_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.5692 Dev= 0.84% S= 16.71 time= 0.74
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.64
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4753.8    
 decide> The unconnected minima in the chain and their distances are:
     7       16.81     6 
 

 tryconnect> 175-iteration DNEB run for minima 6_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.4953 Dev= 0.55% S= 17.14 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.36

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1043 steps. Energy=    -391.4223786       time=       2.54
 Minus side of path:                     969 steps. Energy=    -390.3633589       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4223786  5.5467         -385.8756638  4.4877         -390.3633589  20.703  10.193   4.158  34.873
        Known (#5)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5920.0    
 decide> The unconnected minima in the chain and their distances are:
     5       18.09     6 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 6_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 175 RMS= 0.1905 Dev= 0.26% S= 18.25 time= 1.16
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     990 steps. Energy=    -391.4223786       time=       2.33
 Minus side of path:                     900 steps. Energy=    -387.8109483       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4223786  3.7058         -387.7165530 0.94395E-01     -387.8109483  18.683  18.091   2.737  52.981
        Known (#5)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -386.9950363  3.4544        -383.5405963  4.2704        -387.8109483  52.438  48.124   2.786  52.052
  10     -387.8109483 0.94395E-01    -387.7165530  3.7058        -391.4223786  18.683  18.091   2.737  52.981
   3     -391.4223786  7.0899        -384.3325023  9.7621        -394.0946509  21.377   6.751   6.854  21.157

 Number of TS in the path       =      3
 Number of cycles               =      9

 Elapsed time=                               176.21
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             61655 time=          81.34 %= 46.2
 OPTIM> # of energy+gradient+Hessian calls=       810 time=           3.52 %=  2.0
