
 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 10:37:16 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=    -388.4790933     RMS force=    0.9416822952E-06
 OPTIM> Final energy  =    -392.8675174     RMS force=    0.9693498333E-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      11.28054383    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1421.2    
 decide> The unconnected minima in the chain and their distances are:
     2       11.23     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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -383.4674605     RMS=.5422407268     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   13.89     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.2063 Dev= 0.39% S= 12.20 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        182
 DNEB run yielded 1 true transition state(s) time=  16.19

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     957 steps. Energy=    -390.8378663       time=       2.29
 Minus side of path:                    1059 steps. Energy=    -388.4790933       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8378663  4.9700         -385.8679106  2.6112         -388.4790933  22.669  18.974   6.528  22.211
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    14   25 from     0.38240E-01 to     0.39025E-01 ref=     2.5159    
 checkperc> Increasing con cutoff atoms    17   19 from     0.37473E-02 to     0.40810E-02 ref=     2.1524    
 checkperc> Increasing con cutoff atoms    78   81 from     0.41641E-01 to     0.42645E-01 ref=     2.4530    
 checkperc> Increasing con cutoff atoms    78   89 from     0.10744     to     0.11272     ref=     2.4539    
 checkperc> Increasing con cutoff atoms    80   91 from     0.40236E-01 to     0.55886E-01 ref=     2.4324    
 checkperc> Increasing con cutoff atoms    80   92 from     0.90653E-01 to     0.13588     ref=     2.5271    
 checkperc> Increasing con cutoff atoms   122  127 from     0.11484E-02 to     0.12619E-02 ref=     1.3717    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2678.3    
 decide> The unconnected minima in the chain and their distances are:
     2       13.87     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    94
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    109 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    134 steps, energy/image=    -287.3140273     RMS=28.38025898     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   20.13     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 210 RMS= 0.2028 Dev= 0.93% S= 15.37 time= 1.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.58

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1062 steps. Energy=    -392.8675174       time=       3.72
 Minus side of path:                     934 steps. Energy=    -392.8256387       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.8675174  2.8201         -390.0473754  2.7783         -392.8256387  17.652  15.769   5.352  27.091
        Known (#2)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    14   25 from     0.39025E-01 to     0.39208E-01 ref=     2.5159    
 checkperc> Increasing con cutoff atoms    77   79 from     0.27098E-01 to     0.29760E-01 ref=     3.1030    
 checkperc> Increasing con cutoff atoms    78   89 from     0.11272     to     0.12929     ref=     2.4539    
 checkperc> Increasing con cutoff atoms    79   80 from     0.20952E-01 to     0.21874E-01 ref=     2.1092    
 checkperc> Increasing con cutoff atoms    80   93 from     0.34490E-01 to     0.34922E-01 ref=     3.8163    
 checkperc> Increasing con cutoff atoms    89   92 from     0.20698E-01 to     0.21112E-01 ref=     1.9973    
 checkperc> Increasing con cutoff atoms   120  122 from     0.58527E-02 to     0.62715E-02 ref=     2.1278    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     402.32    
 decide> The unconnected minima in the chain and their distances are:
     4        7.37     3 
 

 tryconnect> Interpolation for minima 3_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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -384.8718648     RMS=1.648632581     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   10.93     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 3.4669 Dev= 2.41% S= 8.07 time= 0.45
 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=  19.26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     804.64    
 decide> The unconnected minima in the chain and their distances are:
     4        7.37     3 
 

 tryconnect> Interpolation for minima 3_S and 4_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -385.2843018     RMS=.8752583035     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   15.10     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0136 Dev= 3.70% S= 11.18 time= 24.91
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.67

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     927 steps. Energy=    -390.8365006       time=       2.08
 Minus side of path:                     939 steps. Energy=    -392.8256387       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8365006  7.0035         -383.8330489  8.9926         -392.8256387   9.746   7.412  14.830   9.778
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    17   19 from     0.40810E-02 to     0.41210E-02 ref=     2.1524    
 checkperc> Increasing con cutoff atoms    78   81 from     0.42645E-01 to     0.42767E-01 ref=     2.4530    
 checkperc> Increasing con cutoff atoms    80   91 from     0.55886E-01 to     0.55948E-01 ref=     2.4324    
 checkperc> Increasing con cutoff atoms    80   92 from     0.13588     to     0.13605     ref=     2.5271    
 checkperc> Increasing con cutoff atoms   122  127 from     0.12619E-02 to     0.12670E-02 ref=     1.3717    
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.92265E-01
 decide> The unconnected minima in the chain and their distances are:
     5        0.45     3 
 

 tryconnect> Interpolation for minima 3_S and 5_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=   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=    -386.9272257     RMS=.2228269102E-01 images=   2
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   1.303     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.0106 Dev= 2.26% S= 0.45 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.20

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     863 steps. Energy=    -390.8378663       time=       1.86
 Minus side of path:                     815 steps. Energy=    -390.8365006       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8378663 0.29082E-02     -390.8349581 0.15425E-02     -390.8365006   0.476   0.451   7.422  19.537
        Known (#3)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -388.4790933  2.6112        -385.8679106  4.9700        -390.8378663  22.669  18.974   6.528  22.211
   4     -390.8378663 0.29082E-02    -390.8349581 0.15425E-02    -390.8365006   0.476   0.451   7.422  19.537
   3     -390.8365006  7.0035        -383.8330489  8.9926        -392.8256387   9.746   7.412  14.830   9.778
   2     -392.8256387  2.7783        -390.0473754  2.8201        -392.8675174  17.652  15.769   5.352  27.091

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

 Elapsed time=                                93.98
 OPTIM> # of energy calls=                         10 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             34876 time=          45.27 %= 48.2
 OPTIM> # of energy+gradient+Hessian calls=       499 time=           2.46 %=  2.6
