
 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> 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)@comp29.ch.
                 Created on  5/28/12 at 12:32: 5 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
 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> 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=    -384.3978465     RMS force=    0.8441701754E-06
 OPTIM> Final energy  =    -382.6655446     RMS force=    0.9318835262E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.23345E+06
 decide> The unconnected minima in the chain and their distances are:
     2       61.57     1 
 

 tryconnect> 630-iteration DNEB run for minima 1_S and 2_F using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2138692356E-01
 Double-ended search iterations= 630 RMS= 0.0218 Dev= 4.92% S= 72.29 time= 13.25
 Following    2 images are candidates for TS:    8   13  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   7.27

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1403 steps. Energy=    -384.3022285       time=       4.17
 Minus side of path:                     988 steps. Energy=    -382.1880824       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3022285  3.5448         -380.7574315  1.4307         -382.1880824  32.827  30.710   1.621  89.440
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1045 steps. Energy=    -382.6655446       time=       2.31
 Minus side of path:                     998 steps. Energy=    -382.4420402       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6655446 0.44625         -382.2192905 0.22275         -382.4420402  29.603  29.168   1.916  75.697
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     6430.5    
 decide> The unconnected minima in the chain and their distances are:
     5       18.59     4     3        1.02     1 
 

 tryconnect> 175-iteration DNEB run for minima 4_U and 5_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0332 Dev= 0.03% S= 18.83 time= 1.03
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   5.32

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     989 steps. Energy=    -382.4687884       time=       3.27
 Minus side of path:                     986 steps. Energy=    -382.5637526       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4687884 0.16216E-01     -382.4525726 0.11118         -382.5637526   1.024   1.021  39.425   3.678
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0431 Dev= 0.30% S= 1.03 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.77

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     969 steps. Energy=    -384.3978465       time=       2.63
 Minus side of path:                     943 steps. Energy=    -384.3022285       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3978465 0.11156         -384.2862892 0.15939E-01     -384.3022285   1.026   1.023  39.792   3.644
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     7656.9    
 decide> The unconnected minima in the chain and their distances are:
     5       11.44     7     7       18.33     4 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1011 Dev= 0.01% S= 11.48 time= 0.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.76

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1018 steps. Energy=    -382.6442544       time=       2.33
 Minus side of path:                     998 steps. Energy=    -382.4420402       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6442544 0.21985         -382.4244077 0.17632E-01     -382.4420402   3.312   3.286   3.055  47.470
        *NEW* (Placed in 8)                                     Known (#5)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0392 Dev= 0.03% S= 18.43 time= 1.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.70

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     968 steps. Energy=    -382.6442544       time=       2.41
 Minus side of path:                     980 steps. Energy=    -382.5504282       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6442544 0.11049         -382.5337671 0.16661E-01     -382.5504282   1.028   1.025  39.083   3.710
        Known (#8)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     7268.0    
 decide> The unconnected minima in the chain and their distances are:
     8        9.41     6     6       18.60     4 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0945 Dev= 0.01% S= 9.42 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.62
 isnewts> transition state is the same as number        6 energy=     -382.5337671121
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     985 steps. Energy=    -382.6442544       time=       2.39
 Minus side of path:                     973 steps. Energy=    -382.5504282       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6442544 0.11049         -382.5337671 0.16661E-01     -382.5504282   1.028   1.025  39.079   3.710
        Known (#8)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0307 Dev= 0.01% S= 18.69 time= 1.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1174 steps. Energy=    -382.5504282       time=       3.18
 Minus side of path:                     958 steps. Energy=    -382.1880824       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.5504282 0.51825         -382.0321759 0.15591         -382.1880824  20.628  19.736   1.866  77.709
        Known (#9)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -384.3978465 0.11156        -384.2862892 0.15939E-01    -384.3022285   1.026   1.023  39.792   3.644
   1     -384.3022285  3.5448        -380.7574315  1.4307        -382.1880824  32.827  30.710   1.621  89.440
   8     -382.1880824 0.15591        -382.0321759 0.51825        -382.5504282  20.628  19.736   1.866  77.709
   6     -382.5504282 0.16661E-01    -382.5337671 0.11049        -382.6442544   1.028   1.025  39.083   3.710
   5     -382.6442544 0.21985        -382.4244077 0.17632E-01    -382.4420402   3.312   3.286   3.055  47.470
   2     -382.4420402 0.22275        -382.2192905 0.44625        -382.6655446  29.603  29.168   1.916  75.697

 Number of TS in the path       =      6
 Number of cycles               =      4

 Elapsed time=                                93.24
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             39299 time=          44.24 %= 47.4
 OPTIM> # of energy+gradient+Hessian calls=       227 time=           0.97 %=  1.0
