
 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)@comp30.ch.
                 Created on  5/28/12 at 10:31:30 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=    -384.7663572     RMS force=    0.9884221069E-06
 OPTIM> Final energy  =    -388.4533193     RMS force=    0.9003213522E-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      29.03220735    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     24313.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.94     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=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    128 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    153 steps, energy/image=    -377.9912876     RMS=.6226040565     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   30.92     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1692 Dev= 4.11% S= 32.21 time= 4.11
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     951 steps. Energy=    -384.7663572       time=       2.44
 Minus side of path:                     946 steps. Energy=    -385.4505590       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7663572 0.71980E-01     -384.6943775 0.75618         -385.4505590   4.635   4.353   9.095  15.942
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms   130  131 from     0.26374E-02 to     0.30553E-02 ref=     1.2325    
 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=     23122.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.46     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=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    124 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    149 steps, energy/image=    -378.6805677     RMS=1.559415544     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   30.35     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0583 Dev= 1.82% S= 31.78 time= 3.85
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.41

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     954 steps. Energy=    -385.4398123       time=       2.70
 Minus side of path:                     935 steps. Energy=    -386.4501057       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4398123 0.18647         -385.2533423  1.1968         -386.4501057  12.386  12.228   2.039  71.118
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    15   21 from     0.10009E-01 to     0.12595E-01 ref=     3.1116    
 checkperc> Increasing con cutoff atoms    16   21 from     0.13111E-01 to     0.13123E-01 ref=     3.1846    
 checkperc> Increasing con cutoff atoms    18   21 from     0.17138E-01 to     0.22462E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    21   22 from     0.27715E-01 to     0.31382E-01 ref=     2.6996    
 checkperc> Increasing con cutoff atoms    21   23 from     0.25999E-01 to     0.30189E-01 ref=     4.7110    
 checkperc> Increasing con cutoff atoms    21   24 from     0.29462E-01 to     0.33645E-01 ref=     4.0344    
 checkperc> Increasing con cutoff atoms    60   64 from     0.17241E-01 to     0.19135E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms   131  134 from     0.63963E-01 to     0.65529E-01 ref=     2.7969    
 checkperc> Increasing con cutoff atoms   132  145 from     0.11879     to     0.14935     ref=     3.4928    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     21591.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.81     5     4        2.02     3 
 

 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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    104 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    129 steps, energy/image=    -379.8034321     RMS=.4922318358     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   30.12     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0783 Dev= 3.68% S= 31.08 time= 3.85
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   6.98

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     961 steps. Energy=    -386.4501057       time=       2.40
 Minus side of path:                     932 steps. Energy=    -385.6965017       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4501057  1.1828         -385.2673244 0.42918         -385.6965017  18.069  17.381   9.071  15.985
        Known (#5)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    14   22 from     0.21813E-01 to     0.25841E-01 ref=     4.8960    
 checkperc> Increasing con cutoff atoms    14   23 from     0.46844E-01 to     0.51572E-01 ref=     4.6010    
 checkperc> Increasing con cutoff atoms    14   24 from     0.35541E-01 to     0.45704E-01 ref=     5.2679    
 checkperc> Increasing con cutoff atoms    54   56 from     0.70431E-01 to     0.78936E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    60   64 from     0.19135E-01 to     0.21015E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   64 from     0.60548E-01 to     0.69627E-01 ref=     2.7714    
 checkperc> Increasing con cutoff atoms    62   63 from     0.49763E-02 to     0.50859E-02 ref=    0.98236    
 checkperc> Increasing con cutoff atoms   144  145 from     0.69779E-02 to     0.76167E-02 ref=     2.1630    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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=   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=    -381.5726389     RMS=.6351615548E-01 images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   5.282     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0104 Dev= 0.24% S= 2.02 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.03

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     925 steps. Energy=    -385.4505590       time=       2.53
 Minus side of path:                     942 steps. Energy=    -385.4398123       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4505590 0.18651E-01     -385.4319080 0.79042E-02     -385.4398123   2.027   2.021   2.869  50.539
        Known (#3)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     7418.9    
 decide> The unconnected minima in the chain and their distances are:
     2       19.48     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -353.7668728     RMS=13.05406011     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   25.21     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.4105 Dev= 1.35% S= 20.41 time= 2.43
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.57

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     934 steps. Energy=    -385.6965017       time=       2.48
 Minus side of path:                     956 steps. Energy=    -387.4720427       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6965017  1.0313         -384.6651629  2.8069         -387.4720427  20.187  18.142   2.552  56.828
        Known (#6)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   144  145 from     0.76167E-02 to     0.76259E-02 ref=     2.1630    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     150.83    
 decide> The unconnected minima in the chain and their distances are:
     2        5.32     7 
 

 tryconnect> Interpolation for minima 2_F and 7_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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -382.2621000     RMS=.6630990622     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   8.099     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.6277 Dev= 2.02% S= 5.73 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.22

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     910 steps. Energy=    -387.4720427       time=       2.82
 Minus side of path:                     952 steps. Energy=    -388.4533193       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4720427  2.2604         -385.2116749  3.2416         -388.4533193   6.123   5.319  38.563   3.760
        Known (#7)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -384.7663572 0.71980E-01    -384.6943775 0.75618        -385.4505590   4.635   4.353   9.095  15.942
   4     -385.4505590 0.18651E-01    -385.4319080 0.79042E-02    -385.4398123   2.027   2.021   2.869  50.539
   2     -385.4398123 0.18647        -385.2533423  1.1968        -386.4501057  12.386  12.228   2.039  71.118
   3     -386.4501057  1.1828        -385.2673244 0.42918        -385.6965017  18.069  17.381   9.071  15.985
   5     -385.6965017  1.0313        -384.6651629  2.8069        -387.4720427  20.187  18.142   2.552  56.828
   6     -387.4720427  2.2604        -385.2116749  3.2416        -388.4533193   6.123   5.319  38.563   3.760

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

 Elapsed time=                                75.37
 OPTIM> # of energy calls=                         12 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             28097 time=          37.65 %= 50.0
 OPTIM> # of energy+gradient+Hessian calls=       233 time=           1.09 %=  1.4
