
 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)@comp32.ch.
                 Created on  5/28/12 at 10:29:58 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=    -381.4115420     RMS force=    0.9091137211E-06
 OPTIM> Final energy  =    -384.3809262     RMS force=    0.9953443816E-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      60.40509493    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.20642E+06
 decide> The unconnected minima in the chain and their distances are:
     2       59.04     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=     5
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1059 fraction=    0.990000 images=     6 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1084 steps, energy/image=    -348.2339525     RMS=1.145019236     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   61.58     Attempts, images and iterations=     0    18   630
 lbfgs> Final DNEB force constant     0.4234464577E-01
 Double-ended search iterations= 630 RMS= 0.0401 Dev= 6.61% S= 71.27 time= 12.70
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   8.12

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    2088 steps. Energy=    -387.0916773       time=      13.11
 Minus side of path:                    1038 steps. Energy=    -380.6105130       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0916773  6.8561         -380.2355596 0.37495         -380.6105130  53.301  45.573   1.772  81.821
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    62   71 from     0.73976E-01 to     0.73990E-01 ref=     2.4481    
 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=    0.16320E+06
 decide> The unconnected minima in the chain and their distances are:
     2       54.04     4     4       16.97     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=     3
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    532 fraction=    0.990000 images=     5 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    557 steps, energy/image=     46.53971170     RMS=40.02351356     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   55.02     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant     0.4234464577E-01
 Double-ended search iterations= 560 RMS= 0.0644 Dev= 3.11% S= 60.64 time= 10.14
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.87

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1043 steps. Energy=    -380.6818344       time=       2.99
 Minus side of path:                    1075 steps. Energy=    -380.6105130       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6818344 0.39374         -380.2880910 0.32242         -380.6105130  26.521  25.960   2.048  70.804
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     71 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     96 steps, energy/image=    -364.4590713     RMS=9.157652171     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   22.56     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 2.6273 Dev= 1.29% S= 17.22 time= 1.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.96

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1006 steps. Energy=    -380.6105130       time=       3.07
 Minus side of path:                    1048 steps. Energy=    -381.2770161       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6105130 0.39898E-01     -380.5706150 0.70640         -381.2770161  21.688  21.547   1.864  77.791
        Known (#4)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     60089.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.87     5     4       16.97     1 
 

 tryconnect> Interpolation for minima 2_F and 5_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=     3
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    279 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    304 steps, energy/image=    -368.9504506     RMS=.9782719128     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   38.90     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0261 Dev= 0.74% S= 38.58 time= 5.19
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.41

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     982 steps. Energy=    -380.6818344       time=       2.54
 Minus side of path:                    1137 steps. Energy=    -384.3395678       time=       3.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6818344 0.20372E-01     -380.6614622  3.6781         -384.3395678  36.353  35.679   1.640  88.434
        Known (#5)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U 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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     71 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     96 steps, energy/image=    -344.1036776     RMS=12.37939170     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   29.48     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0207 Dev= 6.67% S= 20.13 time= 19.99
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   4.74
 isnewts> transition state is the same as number        3 energy=     -380.5706150298
 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:                     996 steps. Energy=    -380.6105130       time=       2.62
 Minus side of path:                    1034 steps. Energy=    -381.2770161       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6105130 0.39898E-01     -380.5706150 0.70640         -381.2770161  21.688  21.547   1.864  77.785
        Known (#4)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     11537.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.67     7     6       22.54     1 
 

 tryconnect> Interpolation for minima 2_F and 7_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=    -380.4962458     RMS=.6326093416E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   8.238     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0319 Dev= 0.29% S= 3.67 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.62

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     957 steps. Energy=    -384.3809262       time=       3.39
 Minus side of path:                     941 steps. Energy=    -384.3395678       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3809262 0.58968E-01     -384.3219585 0.17609E-01     -384.3395678   3.686   3.668   1.703  85.121
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 1_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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    129 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    154 steps, energy/image=    -372.9647815     RMS=.7583784078     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   27.74     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 280 RMS= 0.0355 Dev= 0.55% S= 23.01 time= 2.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.06

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1046 steps. Energy=    -381.4115420       time=       2.67
 Minus side of path:                    1024 steps. Energy=    -381.3057367       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.4115420 0.42056         -380.9909805 0.31476         -381.3057367  24.114  22.175   2.648  54.749
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.94709    
 decide> The unconnected minima in the chain and their distances are:
     6        0.98     8 
 

 tryconnect> Interpolation for minima 6_F and 8_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=   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=    -377.4609490     RMS=.1252078025E-01 images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   1.318     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0175 Dev= 0.37% S= 0.98 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.47

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     990 steps. Energy=    -381.3057367       time=       3.04
 Minus side of path:                    1001 steps. Energy=    -381.2770161       time=       3.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3057367 0.47928E-01     -381.2578087 0.19207E-01     -381.2770161   1.034   0.981  12.024  12.059
        Known (#8)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -381.4115420 0.42056        -380.9909805 0.31476        -381.3057367  24.114  22.175   2.648  54.749
   8     -381.3057367 0.47928E-01    -381.2578087 0.19207E-01    -381.2770161   1.034   0.981  12.024  12.059
   3     -381.2770161 0.70640        -380.5706150 0.39898E-01    -380.6105130  21.688  21.547   1.864  77.791
   2     -380.6105130 0.32242        -380.2880910 0.39374        -380.6818344  26.521  25.960   2.048  70.804
   4     -380.6818344 0.20372E-01    -380.6614622  3.6781        -384.3395678  36.353  35.679   1.640  88.434
   6     -384.3395678 0.17609E-01    -384.3219585 0.58968E-01    -384.3809262   3.686   3.668   1.703  85.121

 Number of TS in the path       =      6
 Number of cycles               =      5

 Elapsed time=                               158.55
 OPTIM> # of energy calls=                         16 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             73673 time=          78.80 %= 49.7
 OPTIM> # of energy+gradient+Hessian calls=       391 time=           1.62 %=  1.0
