
 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 10:29:20 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=    -380.1299027     RMS force=    0.9475772355E-06
 OPTIM> Final energy  =    -380.8751804     RMS force=    0.9121839454E-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      19.60291323    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2991.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.39     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=   102
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -321.0860557     RMS=22.29221262     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.29     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 280 RMS= 0.1009 Dev= 2.44% S= 16.08 time= 2.87
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        175
 DNEB run yielded 1 true transition state(s) time=  13.40

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1042 steps. Energy=    -380.1299027       time=       2.74
 Minus side of path:                    1018 steps. Energy=    -382.0891145       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1299027  2.7055         -377.4244056  4.6647         -382.0891145  39.300  32.310   2.221  65.298
        Known (#1)                                              *NEW* (Placed in 3)
 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      1 steps with      1 missing connections, weight=     5982.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.39     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=   102
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -219.4552030     RMS=35.59782106     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   23.24     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0419 Dev= 5.20% S= 22.86 time= 23.58
 Following    2 images are candidates for TS:   14   22  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=   7.34

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1039 steps. Energy=    -380.1299027       time=       2.83
 Minus side of path:                     981 steps. Energy=    -380.9771929       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1299027  1.1383         -378.9915879  1.9856         -380.9771929  20.547  14.831   2.986  48.556
        Known (#1)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    91   92 from     0.54032E-02 to     0.54286E-02 ref=    0.98121    
 checkperc> Increasing con cutoff atoms    93  106 from     0.31696E-01 to     0.33242E-01 ref=     2.4224    
 checkperc> Increasing con cutoff atoms    93  108 from     0.13632     to     0.14733     ref=     2.5112    
 checkperc> Increasing con cutoff atoms   106  107 from     0.24140E-01 to     0.25323E-01 ref=     2.2467    
 checkperc> Increasing con cutoff atoms   117  118 from     0.18831E-01 to     0.19670E-01 ref=     2.1126    
 checkperc> Increasing con cutoff atoms   119  130 from     0.58204E-01 to     0.62157E-01 ref=     2.5283    
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     981 steps. Energy=    -380.9771929       time=       3.29
 Minus side of path:                     958 steps. Energy=    -380.8990391       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9771929 0.23045         -380.7467386 0.15230         -380.8990391   4.942   4.761   7.866  18.434
        Known (#4)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms   118  120 from     0.79717E-01 to     0.80304E-01 ref=     2.6192    
 checkperc> Increasing con cutoff atoms   119  120 from     0.63200E-02 to     0.66162E-02 ref=     1.5280    
 checkperc> Increasing con cutoff atoms   119  121 from     0.39606E-01 to     0.41506E-01 ref=     2.6176    
 checkperc> Increasing con cutoff atoms   119  122 from     0.19425E-01 to     0.20389E-01 ref=     3.6332    
 checkperc> Increasing con cutoff atoms   119  123 from     0.92488E-01 to     0.95973E-01 ref=     3.3007    
 checkperc> Increasing con cutoff atoms   119  124 from     0.39631E-01 to     0.40677E-01 ref=     2.5398    
 checkperc> Increasing con cutoff atoms   119  127 from     0.40753E-01 to     0.41501E-01 ref=     4.9099    
 checkperc> Increasing con cutoff atoms   119  128 from     0.92178E-01 to     0.95349E-01 ref=     4.6418    
 checkperc> Increasing con cutoff atoms   119  129 from     0.71587E-01 to     0.72806E-01 ref=     5.2975    
 checkperc> Increasing con cutoff atoms   120  121 from     0.58204E-02 to     0.62398E-02 ref=     1.3725    
 checkperc> Increasing con cutoff atoms   120  122 from     0.57653E-02 to     0.60464E-02 ref=     2.1275    
 checkperc> Increasing con cutoff atoms   121  127 from     0.90381E-02 to     0.92776E-02 ref=     2.4048    
 checkperc> Increasing con cutoff atoms   121  128 from     0.10565E-01 to     0.10992E-01 ref=     2.3403    
 checkperc> Increasing con cutoff atoms   121  129 from     0.12553E-01 to     0.13017E-01 ref=     2.7217    
 checkperc> Increasing con cutoff atoms   122  123 from     0.69620E-02 to     0.70724E-02 ref=     2.3879    
 checkperc> Increasing con cutoff atoms   122  125 from     0.23285E-02 to     0.24045E-02 ref=     1.3365    
 checkperc> Increasing con cutoff atoms   127  128 from     0.54623E-02 to     0.55956E-02 ref=     2.4234    
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.69988    
 decide> The unconnected minima in the chain and their distances are:
     2        0.89     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=   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=    -377.0603461     RMS=.3257578029E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   2.227     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0131 Dev= 0.25% S= 0.89 time= 0.18
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.80
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1.3998    
 decide> The unconnected minima in the chain and their distances are:
     2        0.89     5 
 

 tryconnect> Interpolation for minima 2_F and 5_S 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=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -377.0589948     RMS=.1475761127     images=  14
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   2.310     Attempts, images and iterations=     1     5   175
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.0069 Dev= 0.44% S= 0.89 time= 1.14
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.65

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     955 steps. Energy=    -380.8990391       time=       2.79
 Minus side of path:                     888 steps. Energy=    -380.8751804       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.8990391 0.24234E-01     -380.8748052 0.37521E-03     -380.8751804   0.890   0.887   2.614  55.476
        Known (#5)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -380.1299027  1.1383        -378.9915879  1.9856        -380.9771929  20.547  14.831   2.986  48.556
   3     -380.9771929 0.23045        -380.7467386 0.15230        -380.8990391   4.942   4.761   7.866  18.434
   4     -380.8990391 0.24234E-01    -380.8748052 0.37522E-03    -380.8751804   0.890   0.887   2.614  55.476

 Number of TS in the path       =      3
 Number of cycles               =      4

 Elapsed time=                               101.16
 OPTIM> # of energy calls=                          8 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             36993 time=          45.68 %= 45.2
 OPTIM> # of energy+gradient+Hessian calls=       492 time=           2.19 %=  2.2
