
 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)@comp34.ch.
                 Created on  5/28/12 at 12:54:18 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=    -372.7978535     RMS force=    0.9228764402E-06
 OPTIM> Final energy  =    -365.2225263     RMS force=    0.9697533564E-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=     75464.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.26     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 420 RMS= 1.0978 Dev= 0.45% S= 43.50 time= 6.78
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   8.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1098 steps. Energy=    -368.5219691       time=       3.30
 Minus side of path:                    1226 steps. Energy=    -371.5873876       time=       4.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -368.5219691  4.3064         -364.2155249  7.3719         -371.5873876  33.439  20.285   3.875  37.418
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     37257.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.38     4     4       22.82     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      139.3869611    
 Double-ended search iterations= 280 RMS= 2.1659 Dev= 3.64% S= 30.26 time= 2.99
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.48

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.4493 Dev= 0.30% S= 25.76 time= 1.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        217
 DNEB run yielded 1 true transition state(s) time=  16.77

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1046 steps. Energy=    -371.2536609       time=       3.30
 Minus side of path:                    1047 steps. Energy=    -373.3047150       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -371.2536609 0.82015         -370.4335077  2.8712         -373.3047150  23.056  18.363   2.996  48.404
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     42855.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.53     5     6       20.36     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 5_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 315 RMS= 1.1034 Dev= 0.92% S= 33.37 time= 3.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        163
 DNEB run yielded 1 true transition state(s) time=  15.95

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1057 steps. Energy=    -369.4128137       time=       3.85
 Minus side of path:                     975 steps. Energy=    -368.5219691       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -369.4128137  3.6043         -365.8084666  2.7135         -368.5219691  21.518  19.190   2.421  59.892
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 6_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.0713 Dev= 0.24% S= 21.34 time= 1.85
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.47

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     906 steps. Energy=    -372.2941471       time=       2.85
 Minus side of path:                     895 steps. Energy=    -373.3047150       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.2941471 0.21488         -372.0792649  1.2255         -373.3047150  14.457  14.185  10.139  14.301
        *NEW* (Placed in 8)                                     Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     30738.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.23     7     7       20.21     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 7_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 280 RMS= 0.8311 Dev= 0.58% S= 28.56 time= 2.93
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  13.05
 isnewts> transition state is the same as number        3 energy=     -365.8084666396
 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:                     990 steps. Energy=    -368.5219691       time=       4.67
 Minus side of path:                    1029 steps. Energy=    -369.4128137       time=       4.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -368.5219691  2.7135         -365.8084666  3.6043         -369.4128137  21.518  19.190   2.418  59.972
        Known (#3)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 210 RMS= 0.4129 Dev= 0.65% S= 21.17 time= 1.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  14.32

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     986 steps. Energy=    -370.3998931       time=       2.89
 Minus side of path:                     915 steps. Energy=    -370.0548974       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -370.3998931  1.8816         -368.5182781  1.5366         -370.0548974  18.393  15.967   2.797  51.850
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     40212.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.55     3     7       20.48    10     9        3.84     8     8       14.50     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 3_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 315 RMS= 0.1171 Dev= 0.47% S= 31.81 time= 3.74
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.71

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1044 steps. Energy=    -368.5219691       time=       4.42
 Minus side of path:                    1035 steps. Energy=    -365.2225263       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -368.5219691  4.1415         -364.3804371 0.84209         -365.2225263  33.761  30.595   3.776  38.397
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 7_F and 10_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 210 RMS= 0.1240 Dev= 1.05% S= 21.53 time= 1.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   7.49

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     987 steps. Energy=    -370.0548974       time=       3.10
 Minus side of path:                    1072 steps. Energy=    -369.4128137       time=       3.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -370.0548974  1.0864         -368.9684511 0.44436         -369.4128137  23.767  20.481   2.239  64.751
        Known (#10)                                             Known (#7)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 0.5927 Dev= 6.41% S= 3.91 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   4.36

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     915 steps. Energy=    -370.3998931       time=       3.05
 Minus side of path:                     962 steps. Energy=    -372.2941471       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -370.3998931 0.11798         -370.2819178  2.0122         -372.2941471   4.061   3.839  13.270  10.927
        Known (#9)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 8_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.0698 Dev= 0.15% S= 14.59 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.71

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     874 steps. Energy=    -372.2941471       time=       2.06
 Minus side of path:                     982 steps. Energy=    -372.8428463       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.2941471 0.18100E-01     -372.2760474 0.56680         -372.8428463  13.780  13.305   2.800  51.781
        Known (#8)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     12.518    
 decide> The unconnected minima in the chain and their distances are:
    11        2.32     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0195 Dev= 0.04% S= 2.32 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     948 steps. Energy=    -372.7978535       time=       2.28
 Minus side of path:                     959 steps. Energy=    -372.8428463       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.7978535 0.81236E-02     -372.7897299 0.53116E-01     -372.8428463   2.355   2.322   2.023  71.690
        Known (#1)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -372.7978535 0.81236E-02    -372.7897299 0.53116E-01    -372.8428463   2.355   2.322   2.023  71.690
  10     -372.8428463 0.56680        -372.2760474 0.18100E-01    -372.2941471  13.780  13.305   2.800  51.781
   9     -372.2941471  2.0122        -370.2819178 0.11798        -370.3998931   4.061   3.839  13.270  10.927
   6     -370.3998931  1.8816        -368.5182781  1.5366        -370.0548974  18.393  15.967   2.797  51.850
   8     -370.0548974  1.0864        -368.9684511 0.44436        -369.4128137  23.767  20.481   2.239  64.751
   3     -369.4128137  3.6043        -365.8084666  2.7135        -368.5219691  21.518  19.190   2.421  59.892
   7     -368.5219691  4.1415        -364.3804371 0.84209        -365.2225263  33.761  30.595   3.776  38.397

 Number of TS in the path       =      7
 Number of cycles               =      6

 Elapsed time=                               221.05
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             57304 time=          77.36 %= 35.0
 OPTIM> # of energy+gradient+Hessian calls=      1305 time=           6.39 %=  2.9
