
 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)@comp23.ch.
                 Created on  5/28/12 at 13: 5: 1 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=    -389.1268325     RMS force=    0.9524973494E-06
 OPTIM> Final energy  =    -393.7903615     RMS force=    0.8939806970E-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=     18744.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 245 RMS= 0.9315 Dev= 0.78% S= 27.41 time= 2.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.45

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     925 steps. Energy=    -388.9251328       time=       2.37
 Minus side of path:                     904 steps. Energy=    -389.1268325       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9251328 0.14893         -388.7762058 0.35063         -389.1268325   3.316   3.180   6.803  21.313
        *NEW* (Placed in 3)                                     Known (#1)
 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=     15568.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.97     3 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 3_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 245 RMS= 0.3285 Dev= 0.61% S= 25.85 time= 2.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   9.22

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     883 steps. Energy=    -392.1280303       time=       2.50
 Minus side of path:                     952 steps. Energy=    -392.6910093       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1280303 0.31097         -391.8170643 0.87395         -392.6910093   3.677   3.446   8.009  18.105
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     22074.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.51     4     4       22.01     3 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 1.5120 Dev= 0.45% S= 22.94 time= 1.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.89

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1058 steps. Energy=    -393.7533410       time=       4.22
 Minus side of path:                     946 steps. Energy=    -394.0488006       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7533410 0.97852         -392.7748255  1.2740         -394.0488006  10.540   9.374   4.503  32.199
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 3_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 210 RMS= 0.2146 Dev= 0.23% S= 22.74 time= 1.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   6.06

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1071 steps. Energy=    -392.1280303       time=       4.54
 Minus side of path:                     926 steps. Energy=    -388.9251328       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1280303  5.6021         -386.5259641  2.3992         -388.9251328  25.573  22.032   4.030  35.980
        Known (#4)                                              Known (#3)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     4316.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.68     7     7       13.96     5 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 5.5954 Dev= 15.68% S= 18.82 time= 0.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.73

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     931 steps. Energy=    -394.0488006       time=       3.07
 Minus side of path:                     891 steps. Energy=    -393.8368296       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0488006 0.21232         -393.8364773 0.35233E-03     -393.8368296   1.721   1.716   2.805  51.700
        Known (#7)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 5_S and 7_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.0683 Dev= 0.86% S= 14.09 time= 0.79
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     935 steps. Energy=    -392.6910093       time=       2.87
 Minus side of path:                     960 steps. Energy=    -393.4402301       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6910093 0.52966         -392.1613484  1.2789         -393.4402301   5.499   5.311  14.316  10.129
        Known (#5)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     4085.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.00     8     7       14.02     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 107 RMS= 7.5344 Dev= 7.40% S= 24.32 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.61

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     929 steps. Energy=    -393.8368296       time=       3.35
 Minus side of path:                     891 steps. Energy=    -393.7895183       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8368296 0.86306E-01     -393.7505234 0.38995E-01     -393.7895183   8.683   8.365   4.397  32.979
        Known (#8)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_S and 7_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.1504 Dev= 0.41% S= 14.25 time= 0.82
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.59

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     915 steps. Energy=    -392.6910093       time=       2.99
 Minus side of path:                     972 steps. Energy=    -392.7824785       time=       4.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6910093 0.76046E-02     -392.6834047 0.99074E-01     -392.7824785   4.247   4.170  21.512   6.740
        Known (#5)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2015.1    
 decide> The unconnected minima in the chain and their distances are:
     2        3.48    10     6       12.54    11 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0134 Dev= 0.10% S= 3.48 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     892 steps. Energy=    -393.7903615       time=       3.05
 Minus side of path:                     899 steps. Energy=    -393.7895183       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7903615 0.36557E-01     -393.7538042 0.35714E-01     -393.7895183   3.548   3.480   2.242  64.680
        Known (#2)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 6_F and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 0.1402 Dev= 0.43% S= 12.57 time= 0.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     955 steps. Energy=    -393.7533410       time=       2.66
 Minus side of path:                     877 steps. Energy=    -392.7824785       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7533410 0.97395         -392.7793863 0.30922E-02     -392.7824785  12.711  12.544   3.027  47.897
        Known (#6)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -389.1268325 0.35063        -388.7762058 0.14893        -388.9251328   3.316   3.180   6.803  21.313
   4     -388.9251328  2.3992        -386.5259641  5.6021        -392.1280303  25.573  22.032   4.030  35.980
   2     -392.1280303 0.31097        -391.8170643 0.87395        -392.6910093   3.677   3.446   8.009  18.105
   8     -392.6910093 0.76046E-02    -392.6834047 0.99074E-01    -392.7824785   4.247   4.170  21.512   6.740
  10     -392.7824785 0.30922E-02    -392.7793863 0.97395        -393.7533410  12.711  12.544   3.027  47.897
   3     -393.7533410 0.97852        -392.7748255  1.2740        -394.0488006  10.540   9.374   4.503  32.199
   5     -394.0488006 0.21232        -393.8364773 0.35233E-03    -393.8368296   1.721   1.716   2.805  51.700
   7     -393.8368296 0.86306E-01    -393.7505234 0.38995E-01    -393.7895183   8.683   8.365   4.397  32.979
   9     -393.7895183 0.35714E-01    -393.7538042 0.36557E-01    -393.7903615   3.548   3.480   2.242  64.680

 Number of TS in the path       =      9
 Number of cycles               =      6

 Elapsed time=                               129.46
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             36805 time=          51.98 %= 40.2
 OPTIM> # of energy+gradient+Hessian calls=       433 time=           2.30 %=  1.8
