
 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)@comp33.ch.
                 Created on  5/28/12 at 13: 1:21 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=    -385.8946338     RMS force=    0.8767091115E-06
 OPTIM> Final energy  =    -387.1446599     RMS force=    0.8309702819E-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=     11477.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.56     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.2867 Dev= 0.95% S= 25.07 time= 1.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     962 steps. Energy=    -385.9119519       time=       2.34
 Minus side of path:                     967 steps. Energy=    -385.8342506       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9119519 0.19367         -385.7182845 0.11597         -385.8342506  10.721  10.301   3.667  39.543
        *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      3 steps with      2 missing connections, weight=     7388.6    
 decide> The unconnected minima in the chain and their distances are:
     2       19.42     4     3        3.93     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4848 Dev= 0.79% S= 31.07 time= 1.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  12.34

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     931 steps. Energy=    -388.8374419       time=       3.86
 Minus side of path:                     959 steps. Energy=    -386.7456684       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8374419  2.3269         -386.5105003 0.23517         -386.7456684  11.382  10.865   5.068  28.613
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 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      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0130 Dev= 0.22% S= 3.94 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   4.46

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     983 steps. Energy=    -385.9119519       time=       3.34
 Minus side of path:                     944 steps. Energy=    -385.8946338       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9119519 0.32534E-01     -385.8794178 0.15216E-01     -385.8946338   4.108   3.935   1.886  76.885
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     9121.2    
 decide> The unconnected minima in the chain and their distances are:
     2       20.89     3 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 3_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 2.1050 Dev= 0.90% S= 23.20 time= 1.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.52

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     981 steps. Energy=    -386.8386492       time=       2.44
 Minus side of path:                     952 steps. Energy=    -385.9119519       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8386492  1.4424         -385.3962563 0.51570         -385.9119519  20.613  19.371   7.765  18.675
        *NEW* (Placed in 7)                                     Known (#3)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2097.4    
 decide> The unconnected minima in the chain and their distances are:
     2       12.80     7 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.6374 Dev= 1.09% S= 13.89 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.97

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     953 steps. Energy=    -385.9239400       time=       4.02
 Minus side of path:                    1240 steps. Energy=    -387.9694160       time=       5.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400  1.8754         -384.0485832  3.9208         -387.9694160  28.652  22.293   3.296  43.995
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4194.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.80     7 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.1246 Dev= 4.79% S= 24.99 time= 25.08
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   7.43

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1212 steps. Energy=    -389.4535132       time=       5.07
 Minus side of path:                    1422 steps. Energy=    -389.0124017       time=       6.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4535132  8.4975         -380.9559700  8.0564         -389.0124017  47.577  36.630   3.275  44.275
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     6719.8    
 decide> The unconnected minima in the chain and their distances are:
     2       14.05     8     8       15.80     7 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.0624 Dev= 0.50% S= 14.32 time= 0.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.75

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     932 steps. Energy=    -386.9056522       time=       2.96
 Minus side of path:                     965 steps. Energy=    -387.1446599       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9056522  1.2199         -385.6857351  1.4589         -387.1446599  13.355  10.920   2.497  58.059
        *NEW* (Placed in 12)                                    Known (#2)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 7_S and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3589 Dev= 0.65% S= 23.71 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        154
 DNEB run yielded 1 true transition state(s) time=  11.64

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     859 steps. Energy=    -388.4723617       time=       2.64
 Minus side of path:                     954 steps. Energy=    -390.9655206       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4723617 0.55098E-02     -388.4668519  2.4987         -390.9655206   4.222   3.909   9.369  15.477
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4387.2    
 decide> The unconnected minima in the chain and their distances are:
    12       16.37     7 
 

 tryconnect> 140-iteration DNEB run for minima 7_S and 12_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.8272 Dev= 1.89% S= 26.07 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.22
 isnewts> transition state is the same as number        5 energy=     -384.0485832275
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     942 steps. Energy=    -385.9239400       time=       2.70
 Minus side of path:                    1248 steps. Energy=    -387.9694160       time=       5.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400  1.8754         -384.0485832  3.9208         -387.9694160  28.651  22.293   3.289  44.088
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     7977.5    
 decide> The unconnected minima in the chain and their distances are:
    12       19.98     3 
 

 tryconnect> 175-iteration DNEB run for minima 3_S and 12_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4814 Dev= 1.20% S= 30.80 time= 1.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.29

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     967 steps. Energy=    -385.9239400       time=       2.36
 Minus side of path:                     915 steps. Energy=    -386.9056522       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400 0.33716         -385.5867816  1.3189         -386.9056522  11.539  11.402   3.884  37.335
        Known (#8)                                              Known (#12)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     7461.7    
 decide> The unconnected minima in the chain and their distances are:
     8       19.54     4 
 

 tryconnect> 175-iteration DNEB run for minima 4_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4246 Dev= 2.03% S= 26.63 time= 1.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  10.19

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     798 steps. Energy=    -388.0331851       time=       1.96
 Minus side of path:                     848 steps. Energy=    -388.1272167       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0331851 0.16954E-01     -388.0162315 0.11099         -388.1272167   7.700   7.673   7.393  19.614
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     7891.4    
 decide> The unconnected minima in the chain and their distances are:
     8       15.80     7 
 

 tryconnect> 805-iteration DNEB run for minima 7_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0987 Dev= 4.23% S= 45.24 time= 26.34
 Following    4 images are candidates for TS:    3    9   14   20  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         38
 DNEB run yielded 4 true transition state(s) time=  20.15
 isnewts> transition state is the same as number        5 energy=     -384.0485832274
 tryconnect> Will not repeat search for TS      4 same as TS      5

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     974 steps. Energy=    -386.8386492       time=       2.80
 Minus side of path:                     926 steps. Energy=    -386.8338563       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8386492 0.24697E-01     -386.8139522 0.19904E-01     -386.8338563   2.476   2.453   2.314  62.657
        Known (#7)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     990 steps. Energy=    -390.3109461       time=       3.28
 Minus side of path:                     955 steps. Energy=    -387.7418332       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3109461  2.6437         -387.6672768 0.74556E-01     -387.7418332  22.789  21.335   1.903  76.178
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     922 steps. Energy=    -391.2698197       time=       3.01
 Minus side of path:                     919 steps. Energy=    -390.5953135       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.2698197  4.1114         -387.1584481  3.4369         -390.5953135  21.789  13.715  10.407  13.933
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2203.2    
 decide> The unconnected minima in the chain and their distances are:
     2       13.01    17 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 17_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.8709 Dev= 0.83% S= 24.99 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        198
 DNEB run yielded 1 true transition state(s) time=  17.00
 isnewts> transition state is the same as number       13 energy=     -387.6672768090
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     975 steps. Energy=    -390.3109461       time=       4.19
 Minus side of path:                     942 steps. Energy=    -387.7418332       time=       3.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3109461  2.6437         -387.6672768 0.74556E-01     -387.7418332  22.789  21.334   1.912  75.852
        Known (#18)                                             Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 21 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2960.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78    19    19       10.99    17 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.9597 Dev= 0.37% S= 21.64 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        169
 DNEB run yielded 1 true transition state(s) time=  15.47

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     922 steps. Energy=    -385.5363080       time=       3.04
 Minus side of path:                    1502 steps. Energy=    -388.1272167       time=       7.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5363080 0.97948         -384.5568310  3.5704         -388.1272167  44.971  43.158   1.942  74.668
        *NEW* (Placed in 22)                                    Known (#16)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 17_S and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0515 Dev= 0.17% S= 11.05 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.91

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1045 steps. Energy=    -389.0133712       time=       4.01
 Minus side of path:                     957 steps. Energy=    -386.8338563       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0133712  2.1852         -386.8281926 0.56637E-02     -386.8338563  16.494  16.060   2.910  49.822
        *NEW* (Placed in 23)                                    Known (#17)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 23 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2670.5    
 decide> The unconnected minima in the chain and their distances are:
    12       12.21    19    18        9.48    23 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 1.3953 Dev= 1.01% S= 18.95 time= 0.45
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.99

 tryconnect> 70-iteration DNEB run for minima 18_U and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1482 Dev= 0.05% S= 9.53 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.90

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     929 steps. Energy=    -389.0133712       time=       3.02
 Minus side of path:                     916 steps. Energy=    -390.3109461       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0133712 0.20981E-01     -388.9923905  1.3186         -390.3109461  10.034   9.479   3.216  45.084
        Known (#23)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 23 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2123.8    
 decide> The unconnected minima in the chain and their distances are:
     8       12.85    19 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 19_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7052 Dev= 0.74% S= 17.78 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  11.94
 isnewts> transition state is the same as number       13 energy=     -387.6672768090
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 23 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     3063.0    
 decide> The unconnected minima in the chain and their distances are:
     9        7.73    20    21       13.75    23 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.1474 Dev= 0.52% S= 7.79 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.95

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     874 steps. Energy=    -389.4532379       time=       2.74
 Minus side of path:                     871 steps. Energy=    -388.1272167       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4532379  1.5321         -387.9211179 0.20610         -388.1272167   4.953   4.486   9.339  15.526
        *NEW* (Placed in 24)                                    Known (#16)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 21_U and 23_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5782 Dev= 0.09% S= 13.89 time= 0.84
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.12

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     939 steps. Energy=    -390.3109461       time=       2.35
 Minus side of path:                     883 steps. Energy=    -390.5953135       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3109461  1.8941         -388.4168468  2.1785         -390.5953135  15.415  14.155   2.172  66.771
        Known (#18)                                             Known (#21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 24 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     304.03    
 decide> The unconnected minima in the chain and their distances are:
     9        1.73    16    24        6.69    20 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.0970 Dev= 10.22% S= 1.83 time= 0.20
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.33
 isnewts> transition state is the same as number       11 energy=     -388.0162315248
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     820 steps. Energy=    -388.0331851       time=       2.48
 Minus side of path:                     799 steps. Energy=    -388.1272167       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0331851 0.16954E-01     -388.0162315 0.11099         -388.1272167   7.700   7.673   7.396  19.605
        Known (#15)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 20_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0844 Dev= 0.32% S= 6.72 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     847 steps. Energy=    -391.2698197       time=       2.09
 Minus side of path:                     852 steps. Energy=    -389.4532379       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.2698197  2.3000         -388.9698001 0.48344         -389.4532379   7.128   6.686   5.305  27.333
        Known (#20)                                             Known (#24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     10.318    
 decide> The unconnected minima in the chain and their distances are:
     9        1.73    16 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 16_S using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.0167 Dev= 0.72% S= 1.75 time= 0.45
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   3.04

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     839 steps. Energy=    -388.1272167       time=       2.59
 Minus side of path:                     832 steps. Energy=    -387.9694160       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167 0.16290         -387.9643200 0.50960E-02     -387.9694160   1.731   1.728   4.857  29.854
        Known (#16)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -385.8946338 0.15216E-01    -385.8794178 0.32534E-01    -385.9119519   4.108   3.935   1.886  76.885
   4     -385.9119519 0.51570        -385.3962563  1.4424        -386.8386492  20.613  19.371   7.765  18.675
  12     -386.8386492 0.24697E-01    -386.8139522 0.19904E-01    -386.8338563   2.476   2.453   2.314  62.657
  17     -386.8338563 0.56637E-02    -386.8281926  2.1852        -389.0133712  16.494  16.060   2.910  49.822
  18     -389.0133712 0.20981E-01    -388.9923905  1.3186        -390.3109461  10.034   9.479   3.216  45.084
  20     -390.3109461  1.8941        -388.4168468  2.1785        -390.5953135  15.415  14.155   2.172  66.771
  14     -390.5953135  3.4369        -387.1584481  4.1114        -391.2698197  21.789  13.715  10.407  13.933
  22     -391.2698197  2.3000        -388.9698001 0.48344        -389.4532379   7.128   6.686   5.305  27.333
  19     -389.4532379  1.5321        -387.9211179 0.20610        -388.1272167   4.953   4.486   9.339  15.526
  23     -388.1272167 0.16290        -387.9643200 0.50960E-02    -387.9694160   1.731   1.728   4.857  29.854
   5     -387.9694160  3.9208        -384.0485832  1.8754        -385.9239400  28.652  22.293   3.296  43.995
  10     -385.9239400 0.33716        -385.5867816  1.3189        -386.9056522  11.539  11.402   3.884  37.335
   7     -386.9056522  1.2199        -385.6857351  1.4589        -387.1446599  13.355  10.920   2.497  58.059

 Number of TS in the path       =     13
 Number of cycles               =     17

 Elapsed time=                               413.70
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            119278 time=         164.14 %= 39.7
 OPTIM> # of energy+gradient+Hessian calls=      2110 time=          10.40 %=  2.5
