
 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)@comp20.ch.
                 Created on  5/28/12 at 13:13: 6 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -386.7898562     RMS force=    0.9064236420E-06
 OPTIM> Final energy  =    -387.8251225     RMS force=    0.7507619007E-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=     28638.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.59     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1747 Dev= 4.47% S= 38.10 time= 3.87
 Following    4 images are candidates for TS:    1    3    5    7  
 Converged to TS (number of iterations):        122
 Converged to TS (number of iterations):         69
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         58
 DNEB run yielded 4 true transition state(s) time=  28.97

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1114 steps. Energy=    -388.4596395       time=       3.31
 Minus side of path:                     920 steps. Energy=    -387.5081588       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4596395  1.4423         -387.0173543 0.49080         -387.5081588  26.327  24.381   1.821  79.641
        *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:                     950 steps. Energy=    -387.5081588       time=       2.24
 Minus side of path:                     948 steps. Energy=    -388.0319619       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5081588 0.21811         -387.2900493 0.74191         -388.0319619   8.154   7.801   3.008  48.204
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     940 steps. Energy=    -388.0319619       time=       2.19
 Minus side of path:                     919 steps. Energy=    -390.1259716       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0319619  2.2190         -385.8129629  4.3130         -390.1259716  18.679  17.685   3.500  41.428
        Known (#5)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     907 steps. Energy=    -387.8299444       time=       2.07
 Minus side of path:                     878 steps. Energy=    -387.8251225       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8299444 0.32708E-01     -387.7972365 0.27886E-01     -387.8251225   1.510   1.504   3.113  46.573
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     6122.2    
 decide> The unconnected minima in the chain and their distances are:
     2       16.43     6     4       11.91     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 6_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.4544 Dev= 0.34% S= 16.95 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.95

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     917 steps. Energy=    -388.0534299       time=       2.08
 Minus side of path:                     959 steps. Energy=    -387.8251225       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0534299  3.6245         -384.4289796  3.3961         -387.8251225  18.432  18.049   1.718  84.416
        *NEW* (Placed in 8)                                     Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1131 Dev= 0.26% S= 12.35 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.21
 isnewts> transition state is the same as number        2 energy=     -387.2900492630
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     946 steps. Energy=    -388.0319619       time=       2.19
 Minus side of path:                     935 steps. Energy=    -387.5081588       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0319619 0.74191         -387.2900493 0.21811         -387.5081588   8.154   7.801   3.008  48.203
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3785.2    
 decide> The unconnected minima in the chain and their distances are:
     8        8.17     5     5       14.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 8_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4684 Dev= 0.78% S= 8.86 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.14

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1133 steps. Energy=    -390.7695405       time=       3.10
 Minus side of path:                     884 steps. Energy=    -388.0534299       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7695405  3.2631         -387.5063963 0.54703         -388.0534299  23.563  19.320   2.344  61.855
        *NEW* (Placed in 9)                                     Known (#8)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2142 Dev= 0.95% S= 16.26 time= 0.78
 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=  18.16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4158.8    
 decide> The unconnected minima in the chain and their distances are:
     9       16.08     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 9_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3724 Dev= 0.71% S= 18.59 time= 0.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   7.37
 isnewts> transition state is the same as number        1 energy=     -387.0173542932
 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:                    1087 steps. Energy=    -388.4596395       time=       2.84
 Minus side of path:                     924 steps. Energy=    -387.5081588       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4596395  1.4423         -387.0173543 0.49080         -387.5081588  26.327  24.381   1.820  79.661
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     4467.7    
 decide> The unconnected minima in the chain and their distances are:
     8        8.17     5     4       11.91     1 
 

 tryconnect> 630-iteration DNEB run for minima 5_U and 8_F using 18 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 630 RMS= 0.0609 Dev= 5.36% S= 16.11 time= 15.20
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   5.75

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     973 steps. Energy=    -392.5382565       time=       2.38
 Minus side of path:                     922 steps. Energy=    -388.0319619       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5382565  7.4695         -385.0687146  2.9632         -388.0319619  12.081  10.707   4.762  30.449
        *NEW* (Placed in 10)                                    Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     949 steps. Energy=    -392.5382565       time=       2.22
 Minus side of path:                     905 steps. Energy=    -388.0534299       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5382565  9.7434         -382.7948410  5.2586         -388.0534299  12.173  10.933  12.922  11.221
        Known (#10)                                             Known (#8)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 805 RMS= 0.0072 Dev= 3.94% S= 15.16 time= 24.71
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.89

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     887 steps. Energy=    -386.7898561       time=       1.95
 Minus side of path:                    1080 steps. Energy=    -387.5081588       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7898561 0.23954         -386.5503142 0.95784         -387.5081588  12.547  11.910  10.900  13.303
        Known (#1)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -386.7898562 0.23954        -386.5503142 0.95784        -387.5081588  12.547  11.910  10.900  13.303
   2     -387.5081588 0.21811        -387.2900493 0.74191        -388.0319619   8.154   7.801   3.008  48.204
   9     -388.0319619  2.9632        -385.0687146  7.4695        -392.5382565  12.081  10.707   4.762  30.449
  10     -392.5382565  9.7434        -382.7948410  5.2586        -388.0534299  12.173  10.933  12.922  11.221
   5     -388.0534299  3.6245        -384.4289796  3.3961        -387.8251225  18.432  18.049   1.718  84.416

 Number of TS in the path       =      5
 Number of cycles               =      5

 Elapsed time=                               176.86
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             68545 time=          89.12 %= 50.4
 OPTIM> # of energy+gradient+Hessian calls=       877 time=           3.89 %=  2.2
