
 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> Constraint potential parameters read from file congeom.dat
 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)@comp33.ch.
                 Created on  5/28/12 at 10:34:42 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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=    -386.8811822     RMS force=    0.9010287363E-06
 OPTIM> Final energy  =    -383.8347763     RMS force=    0.9097963389E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      64.35060853    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.21599E+06
 decide> The unconnected minima in the chain and their distances are:
     2       59.93     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    977 fraction=    0.990000 images=     7 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1002 steps, energy/image=    -257.0690114     RMS=1.844788016     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   65.80     Attempts, images and iterations=     0    19   665
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 665 RMS= 0.0919 Dev= 6.45% S= 66.98 time= 15.23
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        189
 DNEB run yielded 1 true transition state(s) time=  15.13

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1121 steps. Energy=    -385.2113885       time=       2.80
 Minus side of path:                    1038 steps. Energy=    -383.7366609       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2113885  1.5661         -383.6452621 0.91399E-01     -383.7366609  31.078  27.866   2.199  65.953
        *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=    0.21349E+06
 decide> The unconnected minima in the chain and their distances are:
     2        1.04     4     4       59.70     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -379.9924309     RMS=.2443929617E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   1.818     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0210 Dev= 0.71% S= 1.05 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.35

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1015 steps. Energy=    -383.7366609       time=       3.03
 Minus side of path:                    1002 steps. Energy=    -383.8347763       time=       3.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7366609 0.14941E-01     -383.7217202 0.11306         -383.8347763   1.048   1.045  38.530   3.763
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1323 fraction=    0.990000 images=     7 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1348 steps, energy/image=    -339.1589067     RMS=.8890657765     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   63.94     Attempts, images and iterations=     0    19   665
 lbfgs> Final DNEB force constant     0.4032823407E-01
 Double-ended search iterations= 665 RMS= 0.0363 Dev= 5.97% S= 71.32 time= 15.03
 Following    2 images are candidates for TS:    8   14  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         42
 DNEB run yielded 2 true transition state(s) time=  12.99

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1305 steps. Energy=    -386.8811822       time=       4.53
 Minus side of path:                    1029 steps. Energy=    -385.2241429       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8811822  1.7857         -385.0955298 0.12861         -385.2241429  39.462  33.040   2.031  71.410
        Known (#1)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    43   48 from     0.51992E-03 to     0.65135E-03 ref=     1.3870    
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1019 steps. Energy=    -383.0612560       time=       3.36
 Minus side of path:                    1155 steps. Energy=    -383.7366609       time=       4.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0612560 0.19922         -382.8620343 0.87463         -383.7366609  40.766  39.127   2.705  53.600
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     44514.    
 decide> The unconnected minima in the chain and their distances are:
     4       35.40     5 
 

 tryconnect> Interpolation for minima 4_F and 5_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    141 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    166 steps, energy/image=    -374.2677507     RMS=.7300614281     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   40.46     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.2981058282    
 Double-ended search iterations= 420 RMS= 0.0510 Dev= 2.57% S= 37.51 time= 5.83
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   5.56
 isnewts> transition state is the same as number        4 energy=     -382.8620342745
 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:                    1132 steps. Energy=    -383.7366609       time=       3.88
 Minus side of path:                    1022 steps. Energy=    -383.0612560       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7366609 0.87463         -382.8620343 0.19922         -383.0612560  40.772  39.132   2.700  53.703
        Known (#4)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     45441.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.65     5 
 

 tryconnect> Interpolation for minima 2_F and 5_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    15
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    170 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    195 steps, energy/image=    -375.8122984     RMS=.5496978860     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   39.32     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0683 Dev= 2.48% S= 38.05 time= 4.91
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   8.88

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1028 steps. Energy=    -383.1130508       time=       2.30
 Minus side of path:                    1160 steps. Energy=    -383.8347763       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1130508 0.15396         -382.9590865 0.87569         -383.8347763  40.200  38.629   2.729  53.131
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     48589.    
 decide> The unconnected minima in the chain and their distances are:
     6       36.45     5 
 

 tryconnect> Interpolation for minima 5_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    283 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    308 steps, energy/image=    -371.4178727     RMS=.7180499775     images=   4
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   40.40     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0512 Dev= 0.89% S= 38.13 time= 5.97
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1090 steps. Energy=    -385.2241429       time=       2.66
 Minus side of path:                    1052 steps. Energy=    -383.0612560       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2241429  2.4308         -382.7932931 0.26796         -383.0612560  38.747  36.501   2.273  63.787
        Known (#5)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -386.8811822  1.7857        -385.0955298 0.12861        -385.2241429  39.462  33.040   2.031  71.410
   7     -385.2241429  2.4308        -382.7932931 0.26796        -383.0612560  38.747  36.501   2.273  63.787
   4     -383.0612560 0.19922        -382.8620343 0.87463        -383.7366609  40.766  39.127   2.705  53.600
   2     -383.7366609 0.14941E-01    -383.7217202 0.11306        -383.8347763   1.048   1.045  38.530   3.763

 Number of TS in the path       =      4
 Number of cycles               =      5

 Elapsed time=                               144.85
 OPTIM> # of energy calls=                         12 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             64129 time=          72.37 %= 50.0
 OPTIM> # of energy+gradient+Hessian calls=       418 time=           1.88 %=  1.3
