
 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)@comp27.ch.
                 Created on  5/28/12 at 13:12:51 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.7988 Dev= 1.31% S= 25.53 time= 1.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   8.98

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     962 steps. Energy=    -385.9119519       time=       3.03
 Minus side of path:                     955 steps. Energy=    -385.8946338       time=       2.23

         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  76.884
        *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=     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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.2428 Dev= 1.03% S= 23.46 time= 1.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   6.51

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     959 steps. Energy=    -385.9119519       time=       2.33
 Minus side of path:                     994 steps. Energy=    -386.8386492       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9119519 0.51570         -385.3962563  1.4424         -386.8386492  20.613  19.371   7.762  18.680
        Known (#3)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 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     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.5060 Dev= 0.71% S= 14.11 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   6.72

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     946 steps. Energy=    -385.9239400       time=       2.90
 Minus side of path:                    1248 steps. Energy=    -387.9694160       time=       4.81

         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   3.295  44.001
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 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     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.1076 Dev= 4.11% S= 26.74 time= 24.82
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.30

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1201 steps. Energy=    -389.4535132       time=       3.29
 Minus side of path:                     943 steps. Energy=    -387.1446599       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4535132  8.5329         -380.9205881  6.2241         -387.1446599  33.627  28.018   4.953  29.274
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 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     5     5       15.80     4 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1012 Dev= 0.16% S= 14.34 time= 0.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     924 steps. Energy=    -386.9056522       time=       2.10
 Minus side of path:                     936 steps. Energy=    -387.1446599       time=       2.13

         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   2.498  58.057
        *NEW* (Placed in 8)                                     Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 4_S and 5_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 1.3283 Dev= 0.82% S= 23.22 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   7.91

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     961 steps. Energy=    -387.7418332       time=       2.22
 Minus side of path:                     998 steps. Energy=    -390.3109461       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7418332 0.74556E-01     -387.6672768  2.6437         -390.3109461  22.789  21.335   1.902  76.221
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3186.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78     9     9       11.58     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5011 Dev= 0.36% S= 21.98 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        248
 DNEB run yielded 1 true transition state(s) time=  17.28

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     946 steps. Energy=    -385.5363080       time=       2.14
 Minus side of path:                    1504 steps. Energy=    -388.1272167       time=       4.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5363080 0.97948         -384.5568310  3.5704         -388.1272167  44.969  43.155   1.943  74.619
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_S and 9_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0766 Dev= 0.19% S= 11.65 time= 0.44
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     944 steps. Energy=    -386.8338563       time=       2.15
 Minus side of path:                    1049 steps. Energy=    -389.0133712       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8338563 0.56637E-02     -386.8281926  2.1852         -389.0133712  16.495  16.061   2.911  49.817
        *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      2 missing connections, weight=     2217.9    
 decide> The unconnected minima in the chain and their distances are:
     2       13.01    13    13        2.45     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 13_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.6833 Dev= 0.53% S= 14.36 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   6.84

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1252 steps. Energy=    -389.4535132       time=       3.53
 Minus side of path:                    1411 steps. Energy=    -389.0124017       time=       4.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4535132  8.4526         -381.0008861  8.0115         -389.0124017  48.163  36.579   3.291  44.056
        Known (#7)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0112 Dev= 0.01% S= 2.45 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     964 steps. Energy=    -386.8338563       time=       2.23
 Minus side of path:                     944 steps. Energy=    -386.8386492       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8338563 0.19904E-01     -386.8139522 0.24697E-01     -386.8386492   2.476   2.453   2.314  62.657
        Known (#13)                                             Known (#4)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 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:
     8       12.21     9    10        9.48    14 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 9_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.6582 Dev= 1.04% S= 18.81 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        143
 DNEB run yielded 1 true transition state(s) time=   9.99

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     880 steps. Energy=    -388.1272167       time=       1.98
 Minus side of path:                     903 steps. Energy=    -389.6337732       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167 0.55131         -387.5759057  2.0579         -389.6337732   6.636   6.341   5.008  28.955
        Known (#12)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 14_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.6946 Dev= 0.33% S= 9.52 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.70

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     941 steps. Energy=    -389.0133712       time=       2.21
 Minus side of path:                     912 steps. Energy=    -390.3109461       time=       2.13

         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   3.217  45.079
        Known (#14)                                             Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3265.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78     9 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 9_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0577 Dev= 4.58% S= 44.34 time= 24.97
 Following    3 images are candidates for TS:    3    6   15  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         98
 DNEB run yielded 3 true transition state(s) time=  14.44
 isnewts> transition state is the same as number        5 energy=     -385.6857351391
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        3 energy=     -384.0485832234
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     947 steps. Energy=    -386.9056522       time=       2.19
 Minus side of path:                     949 steps. Energy=    -387.1446599       time=       2.18

         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  58.058
        Known (#8)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     955 steps. Energy=    -385.9239400       time=       2.25
 Minus side of path:                    1251 steps. Energy=    -387.9694160       time=       3.57

         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   3.289  44.088
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     852 steps. Energy=    -389.4532379       time=       1.89
 Minus side of path:                     859 steps. Energy=    -388.1272167       time=       1.91

         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 17)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     3606.1    
 decide> The unconnected minima in the chain and their distances are:
     8       11.40     5     5       12.85     9 
 

 tryconnect> 105-iteration DNEB run for minima 5_U and 8_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0587 Dev= 0.04% S= 11.47 time= 0.46
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.09

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     913 steps. Energy=    -386.9056522       time=       2.08
 Minus side of path:                     947 steps. Energy=    -385.9239400       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9056522  1.3189         -385.5867816 0.33716         -385.9239400  11.539  11.402   3.883  37.338
        Known (#8)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_F and 9_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6588 Dev= 0.42% S= 17.92 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=   7.93
 isnewts> transition state is the same as number        6 energy=     -387.6672768090
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     981 steps. Energy=    -390.3109461       time=       2.37
 Minus side of path:                     965 steps. Energy=    -387.7418332       time=       2.24

         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   1.915  75.709
        Known (#10)                                             Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3638.0    
 decide> The unconnected minima in the chain and their distances are:
     8       12.21     9 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 9_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0859 Dev= 5.45% S= 34.65 time= 25.16
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         61
 DNEB run yielded 2 true transition state(s) time=   8.93
 isnewts> transition state is the same as number        3 energy=     -384.0485832274
 tryconnect> Will not repeat search for TS      1 same as TS      3

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     927 steps. Energy=    -388.0372097       time=       2.12
 Minus side of path:                     884 steps. Energy=    -389.4532379       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0372097  2.3143         -385.7228626  3.7304         -389.4532379  17.345  14.189   6.740  21.515
        *NEW* (Placed in 18)                                    Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     3616.1    
 decide> The unconnected minima in the chain and their distances are:
     6        1.73    12    18       15.34     9 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0211 Dev= 0.17% S= 1.74 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.52

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     846 steps. Energy=    -387.9694160       time=       1.89
 Minus side of path:                     863 steps. Energy=    -388.1272167       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9694160 0.50960E-02     -387.9643200 0.16290         -388.1272167   1.731   1.728   4.857  29.854
        Known (#6)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 9_S and 18_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 2.6925 Dev= 0.20% S= 15.54 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.87

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     901 steps. Energy=    -388.0372097       time=       2.04
 Minus side of path:                     971 steps. Energy=    -387.7418332       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0372097  1.4292         -386.6080299  1.1338         -387.7418332  17.841  15.356   3.499  41.442
        Known (#18)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -385.8946338 0.15216E-01    -385.8794178 0.32534E-01    -385.9119519   4.108   3.935   1.886  76.884
   2     -385.9119519 0.51570        -385.3962563  1.4424        -386.8386492  20.613  19.371   7.762  18.680
  10     -386.8386492 0.24697E-01    -386.8139522 0.19904E-01    -386.8338563   2.476   2.453   2.314  62.657
   8     -386.8338563 0.56637E-02    -386.8281926  2.1852        -389.0133712  16.495  16.061   2.911  49.817
  12     -389.0133712 0.20981E-01    -388.9923905  1.3186        -390.3109461  10.034   9.479   3.217  45.079
   6     -390.3109461  2.6437        -387.6672768 0.74556E-01    -387.7418332  22.789  21.335   1.902  76.221
  20     -387.7418332  1.1338        -386.6080299  1.4292        -388.0372097  17.841  15.356   3.499  41.442
  18     -388.0372097  2.3143        -385.7228626  3.7304        -389.4532379  17.345  14.189   6.740  21.515
  15     -389.4532379  1.5321        -387.9211179 0.20610        -388.1272167   4.953   4.486   9.339  15.526
  19     -388.1272167 0.16290        -387.9643200 0.50960E-02    -387.9694160   1.731   1.728   4.857  29.854
   3     -387.9694160  3.9208        -384.0485832  1.8754        -385.9239400  28.652  22.293   3.295  44.001
  16     -385.9239400 0.33716        -385.5867816  1.3189        -386.9056522  11.539  11.402   3.883  37.338
   5     -386.9056522  1.2199        -385.6857351  1.4589        -387.1446599  13.355  10.920   2.498  58.057

 Number of TS in the path       =     13
 Number of cycles               =     12

 Elapsed time=                               310.96
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            123750 time=         163.94 %= 52.7
 OPTIM> # of energy+gradient+Hessian calls=      1472 time=           5.84 %=  1.9
