
 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)@comp28.ch.
                 Created on  5/28/12 at 13: 4:49 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=    -386.6466841     RMS force=    0.9886400717E-06
 OPTIM> Final energy  =    -391.7815997     RMS force=    0.9914255053E-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=     36837.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.27     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 315 RMS= 1.0794 Dev= 1.08% S= 33.51 time= 3.71
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.32
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     73674.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.27     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.1668 Dev= 3.33% S= 36.17 time= 24.36
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         49
 DNEB run yielded 2 true transition state(s) time=  30.31

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     998 steps. Energy=    -388.2249703       time=       2.55
 Minus side of path:                     958 steps. Energy=    -389.0277810       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2249703  1.8738         -386.3511693  2.6766         -389.0277810  39.761  34.978   5.130  28.266
        *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:                    1073 steps. Energy=    -388.2249703       time=       3.17
 Minus side of path:                    1519 steps. Energy=    -398.0991663       time=       7.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2249703  2.2474         -385.9775268  12.122         -398.0991663  48.344  41.540   5.488  26.420
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     8944.6    
 decide> The unconnected minima in the chain and their distances are:
     2       20.67     4     3        4.92     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.9971 Dev= 1.43% S= 21.26 time= 1.80
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   7.16

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     878 steps. Energy=    -389.0373355       time=       2.12
 Minus side of path:                     943 steps. Energy=    -393.7272590       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0373355 0.35859E-01     -389.0014768  4.7258         -393.7272590   8.617   8.011  10.888  13.317
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3909 Dev= 1.66% S= 5.22 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        232
 DNEB run yielded 1 true transition state(s) time=  29.14

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1336 steps. Energy=    -387.2393828       time=       5.20
 Minus side of path:                    1071 steps. Energy=    -386.6466841       time=       3.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2393828  3.1705         -384.0689293  2.5778         -386.6466841  61.704  52.206   1.720  84.297
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     9472.4    
 decide> The unconnected minima in the chain and their distances are:
     2       20.98     6     6        1.22     4     3        4.92     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 6_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.1509 Dev= 1.70% S= 21.48 time= 1.74
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.68
 isnewts> transition state is the same as number        3 energy=     -389.0014768195
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     905 steps. Energy=    -389.0373355       time=       2.15
 Minus side of path:                     972 steps. Energy=    -393.7272590       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0373355 0.35859E-01     -389.0014768  4.7258         -393.7272590   8.617   8.012  10.872  13.337
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 6.5072 Dev= 8.30% S= 1.37 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.62

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     907 steps. Energy=    -389.0373355       time=       2.74
 Minus side of path:                     905 steps. Energy=    -389.0277810       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0373355 0.26263E-01     -389.0110726 0.16708E-01     -389.0277810   1.228   1.222   4.119  35.206
        Known (#6)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 3_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 385 RMS= 0.1753 Dev= 3.94% S= 5.41 time= 5.39
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  31.28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     15257.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.61     5     3        4.92     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.0893 Dev= 0.66% S= 25.58 time= 2.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   6.55

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     860 steps. Energy=    -391.9827399       time=       1.92
 Minus side of path:                    1139 steps. Energy=    -398.7483095       time=       3.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9827399 0.11133         -391.8714114  6.8769         -398.7483095  23.302  21.903  15.543   9.329
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 735-iteration DNEB run for minima 1_S and 3_U using 21 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 735 RMS= 1.2480 Dev= 7.54% S= 6.17 time= 19.60
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.80

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     962 steps. Energy=    -387.5239466       time=       3.68
 Minus side of path:                     972 steps. Energy=    -386.6466841       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5239466  3.2505         -384.2734881  2.3732         -386.6466841   6.045   5.275  33.820   4.287
        *NEW* (Placed in 11)                                    Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     948.29    
 decide> The unconnected minima in the chain and their distances are:
     2        5.13     9    10        4.53     5     3        8.96    11 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0354 Dev= 0.02% S= 5.14 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     938 steps. Energy=    -391.9409877       time=       2.66
 Minus side of path:                     932 steps. Energy=    -391.7815997       time=       3.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9409877 0.18310         -391.7578901 0.23710E-01     -391.7815997   2.314   2.247  12.376  11.716
        *NEW* (Placed in 12)                                    Known (#2)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0726 Dev= 0.32% S= 4.55 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.65

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     756 steps. Energy=    -398.0033293       time=       1.76
 Minus side of path:                     836 steps. Energy=    -398.0991663       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.0033293 0.10660E-01     -397.9926695 0.10650         -398.0991663   1.060   1.052   7.369  19.676
        *NEW* (Placed in 13)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2494 Dev= 0.13% S= 9.21 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.58

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     955 steps. Energy=    -387.5239466       time=       2.94
 Minus side of path:                     977 steps. Energy=    -388.2249703       time=       3.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5239466  2.0691         -385.4548138  2.7702         -388.2249703   9.945   8.968  20.010   7.246
        Known (#11)                                             Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     136.91    
 decide> The unconnected minima in the chain and their distances are:
    12        3.45     9    10        4.58    13 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0131 Dev= 0.00% S= 3.45 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.32

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     858 steps. Energy=    -391.9409877       time=       2.81
 Minus side of path:                     918 steps. Energy=    -391.9827399       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9409877 0.19023E-02     -391.9390854 0.43655E-01     -391.9827399   3.488   3.446   6.407  22.631
        Known (#12)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0734 Dev= 0.19% S= 4.59 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.32

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     832 steps. Energy=    -398.0033293       time=       2.17
 Minus side of path:                     867 steps. Energy=    -398.8414606       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.0033293 0.72856E-01     -397.9304734 0.91099         -398.8414606   5.078   4.663   2.987  48.538
        Known (#13)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1.0704    
 decide> The unconnected minima in the chain and their distances are:
    10        1.02    14 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0397 Dev= 1.53% S= 1.03 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.37

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     755 steps. Energy=    -398.7483095       time=       2.04
 Minus side of path:                     809 steps. Energy=    -398.8414606       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.7483095 0.16869E-01     -398.7314401 0.11002         -398.8414606   1.026   1.023  40.058   3.620
        Known (#10)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -386.6466841  2.3732        -384.2734881  3.2505        -387.5239466   6.045   5.275  33.820   4.287
  11     -387.5239466  2.0691        -385.4548138  2.7702        -388.2249703   9.945   8.968  20.010   7.246
   2     -388.2249703  2.2474        -385.9775268  12.122        -398.0991663  48.344  41.540   5.488  26.420
  10     -398.0991663 0.10650        -397.9926695 0.10660E-01    -398.0033293   1.060   1.052   7.369  19.676
  13     -398.0033293 0.72856E-01    -397.9304734 0.91099        -398.8414606   5.078   4.663   2.987  48.538
  14     -398.8414606 0.11002        -398.7314401 0.16869E-01    -398.7483095   1.026   1.023  40.058   3.620
   7     -398.7483095  6.8769        -391.8714114 0.11133        -391.9827399  23.302  21.903  15.543   9.329
  12     -391.9827399 0.43655E-01    -391.9390854 0.19023E-02    -391.9409877   3.488   3.446   6.407  22.631
   9     -391.9409877 0.18310        -391.7578901 0.23710E-01    -391.7815997   2.314   2.247  12.376  11.716

 Number of TS in the path       =      9
 Number of cycles               =      8

 Elapsed time=                               306.23
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             93555 time=         120.41 %= 39.3
 OPTIM> # of energy+gradient+Hessian calls=      1233 time=           6.39 %=  2.1
