
 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 12:32:40 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=    -378.0026909     RMS force=    0.9297017356E-06
 OPTIM> Final energy  =    -381.6394866     RMS force=    0.9397111739E-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=     41651.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 350 RMS= 3.6612 Dev= 2.04% S= 48.61 time= 3.58
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=   9.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1025 steps. Energy=    -374.7884711       time=       2.46
 Minus side of path:                    1070 steps. Energy=    -378.4110684       time=       2.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.7884711 0.12105E-01     -374.7763662  3.6347         -378.4110684  15.792  15.173   5.632  25.746
        *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=     63005.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.95     3     3       35.71     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0731 Dev= 0.72% S= 27.66 time= 1.85
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1091 steps. Energy=    -379.0549520       time=       3.67
 Minus side of path:                    1028 steps. Energy=    -374.7884711       time=       3.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0549520  4.3576         -374.6973230 0.91148E-01     -374.7884711  16.247  15.325   8.095  17.913
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 3_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 350 RMS= 1.7167 Dev= 2.08% S= 42.47 time= 3.72
 Following    2 images are candidates for TS:    3    9  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):        239
 DNEB run yielded 2 true transition state(s) time=  34.81

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1022 steps. Energy=    -377.0239284       time=       2.68
 Minus side of path:                    1057 steps. Energy=    -379.0489564       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0239284 0.36745         -376.6564789  2.3925         -379.0489564  20.773  19.104   7.772  18.657
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1570 steps. Energy=    -379.0549520       time=       5.77
 Minus side of path:                    1058 steps. Energy=    -377.1963286       time=       3.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0549520  1.9150         -377.1399401 0.56388E-01     -377.1963286  43.824  40.865   2.380  60.937
        Known (#5)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     26490.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.41     4     5        2.68     7     6       18.04     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0266 Dev= 0.37% S= 28.53 time= 2.43
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  16.70

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1047 steps. Energy=    -378.4110684       time=       2.89
 Minus side of path:                    1075 steps. Energy=    -380.4060707       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.4110684 0.44035         -377.9707171  2.4354         -380.4060707  29.445  26.881   4.271  33.953
        Known (#4)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0356 Dev= 0.03% S= 2.68 time= 0.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.71

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1021 steps. Energy=    -379.0489564       time=       2.90
 Minus side of path:                    1005 steps. Energy=    -379.0549520       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0489564 0.52789E-01     -378.9961674 0.58785E-01     -379.0549520   2.699   2.680   6.808  21.297
        Known (#7)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2936 Dev= 0.04% S= 18.29 time= 0.92
 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=  39.46
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     12824.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.25     9     6       18.04     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.0735 Dev= 2.81% S= 15.31 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1007 steps. Energy=    -380.4060707       time=       2.64
 Minus side of path:                    1054 steps. Energy=    -380.7879935       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4060707  6.0606         -374.3454794  6.4425         -380.7879935  17.839  15.255  18.310   7.919
        Known (#9)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0172 Dev= 5.49% S= 20.05 time= 19.47
 Following    1 images are candidates for TS:   18  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  30.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     33400.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.25     9     7       31.50     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 9_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 8051 RMS= 0.0204 Dev= 4.47% S= 21.89 time= 204.32
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.05
 tryconnect> Transition state with energy      129.0900890     ignored

 tryconnect> 315-iteration DNEB run for minima 1_S and 7_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0406 Dev= 0.12% S= 34.34 time= 2.91
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.95
 isnewts> transition state is the same as number        3 energy=     -376.6564789471
 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:                    1030 steps. Energy=    -377.0239284       time=       2.35
 Minus side of path:                    1063 steps. Energy=    -379.0489564       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0239284 0.36745         -376.6564789  2.3925         -379.0489564  20.773  19.104   7.767  18.668
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     42721.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.76    10     5       33.06     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 10_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.1554 Dev= 0.77% S= 21.11 time= 1.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1021 steps. Energy=    -380.7879935       time=       3.40
 Minus side of path:                    1026 steps. Energy=    -381.6394866       time=       3.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7879935  2.8245         -377.9634823  3.6760         -381.6394866  20.996  18.777  15.471   9.372
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 5_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0616 Dev= 0.41% S= 36.59 time= 3.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.98

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1038 steps. Energy=    -377.0239284       time=       3.23
 Minus side of path:                    1026 steps. Energy=    -378.0026909       time=       3.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0239284 0.47942E-01     -376.9759866  1.0267         -378.0026909  18.561  18.080   6.209  23.351
        Known (#6)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -378.0026909  1.0267        -376.9759866 0.47942E-01    -377.0239284  18.561  18.080   6.209  23.351
   3     -377.0239284 0.36745        -376.6564789  2.3925        -379.0489564  20.773  19.104   7.772  18.657
   6     -379.0489564 0.52789E-01    -378.9961674 0.58785E-01    -379.0549520   2.699   2.680   6.808  21.297
   2     -379.0549520  4.3576        -374.6973230 0.91148E-01    -374.7884711  16.247  15.325   8.095  17.913
   1     -374.7884711 0.12105E-01    -374.7763662  3.6347        -378.4110684  15.792  15.173   5.632  25.746
   5     -378.4110684 0.44035        -377.9707171  2.4354        -380.4060707  29.445  26.881   4.271  33.953
   7     -380.4060707  6.0606        -374.3454794  6.4425        -380.7879935  17.839  15.255  18.310   7.919
   9     -380.7879935  2.8245        -377.9634823  3.6760        -381.6394866  20.996  18.777  15.471   9.372

 Number of TS in the path       =      8
 Number of cycles               =      6

 Elapsed time=                               472.59
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            262851 time=         269.35 %= 57.0
 OPTIM> # of energy+gradient+Hessian calls=      1307 time=           5.97 %=  1.3
