
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp29.ch.
                 Created on  5/28/12 at 13:12:40 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=    -394.7678708     RMS force=    0.9471894182E-06
 OPTIM> Final energy  =    -383.8645237     RMS force=    0.8773833883E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.60964E+06
 decide> The unconnected minima in the chain and their distances are:
     2       84.79     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0851 Dev= 4.51% S= 100.58 time= 23.70
 Following    2 images are candidates for TS:    7   15  
 Converged to TS (number of iterations):        142
 Converged to TS (number of iterations):        101
 DNEB run yielded 2 true transition state(s) time=  18.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     887 steps. Energy=    -398.5631464       time=       2.49
 Minus side of path:                     883 steps. Energy=    -397.2569368       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.5631464  1.8443         -396.7188181 0.53812         -397.2569368   8.758   8.517   2.923  49.601
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1636 steps. Energy=    -386.9871926       time=       9.37
 Minus side of path:                    1219 steps. Energy=    -389.4906948       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9871926  3.7236         -383.2635758  6.2271         -389.4906948  60.035  42.970   1.737  83.480
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=    0.12497E+06
 decide> The unconnected minima in the chain and their distances are:
     2       27.61     5     6       46.46     3     3       15.33     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 5_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0551 Dev= 1.68% S= 28.70 time= 2.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.42

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     990 steps. Energy=    -383.8645237       time=       2.81
 Minus side of path:                    1129 steps. Energy=    -386.9871926       time=       3.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8645237 0.15555E-01     -383.8489683  3.1382         -386.9871926  28.697  27.615   2.373  61.114
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 3_U and 6_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 455 RMS= 0.0607 Dev= 5.16% S= 53.94 time= 8.02
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.63

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1446 steps. Energy=    -395.6295838       time=       4.70
 Minus side of path:                     997 steps. Energy=    -389.4906948       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.6295838  7.9275         -387.7020449  1.7886         -389.4906948  47.791  43.222   1.998  72.577
        *NEW* (Placed in 7)                                     Known (#6)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1852 Dev= 0.72% S= 17.93 time= 0.83
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.63

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1022 steps. Energy=    -398.7257479       time=       2.59
 Minus side of path:                     847 steps. Energy=    -394.7678708       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.7257479  5.5354         -393.1902984  1.5776         -394.7678708  29.198  23.076   7.304  19.852
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6474.2    
 decide> The unconnected minima in the chain and their distances are:
     7       18.64     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 7_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1799 Dev= 0.91% S= 21.53 time= 1.28
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     901 steps. Energy=    -395.4417387       time=       2.07
 Minus side of path:                    1070 steps. Energy=    -399.9957445       time=       2.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387  1.5081         -393.9336673  6.0621         -399.9957445  29.115  23.100   7.284  19.908
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     5845.9    
 decide> The unconnected minima in the chain and their distances are:
     7       10.12     3     3       16.68     9     9        5.50     1 
 

 tryconnect> 105-iteration DNEB run for minima 3_U and 7_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1262 Dev= 0.35% S= 10.30 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     840 steps. Energy=    -399.3032471       time=       1.88
 Minus side of path:                     911 steps. Energy=    -395.6295838       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.3032471  4.3482         -394.9550521 0.67453         -395.6295838   8.193   7.828   3.997  36.275
        *NEW* (Placed in 11)                                    Known (#7)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 3_U and 9_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1246 Dev= 0.55% S= 19.48 time= 1.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.27

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     850 steps. Energy=    -398.5631464       time=       2.03
 Minus side of path:                     846 steps. Energy=    -399.3032471       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.5631464 0.27462         -398.2885226  1.0147         -399.3032471   7.970   5.682   5.551  26.120
        Known (#3)                                              Known (#11)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1094 Dev= 0.20% S= 5.53 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.46

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     953 steps. Energy=    -395.4417387       time=       2.25
 Minus side of path:                     932 steps. Energy=    -394.7678708       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387 0.90701         -394.5347249 0.23315         -394.7678708   7.095   5.501   5.437  26.668
        Known (#9)                                              Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3821.8    
 decide> The unconnected minima in the chain and their distances are:
    11       15.63     9 
 

 tryconnect> 140-iteration DNEB run for minima 9_S and 11_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1336 Dev= 0.71% S= 18.32 time= 0.83
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.53
 isnewts> transition state is the same as number        6 energy=     -393.9336673033
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1057 steps. Energy=    -399.9957445       time=       2.75
 Minus side of path:                     917 steps. Energy=    -395.4417387       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.9957445  6.0621         -393.9336673  1.5081         -395.4417387  29.115  23.099   7.296  19.875
        Known (#10)                                             Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4258.4    
 decide> The unconnected minima in the chain and their distances are:
    11       16.21     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 11_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1830 Dev= 0.43% S= 18.70 time= 0.83
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.28
 isnewts> transition state is the same as number        6 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5744.2    
 decide> The unconnected minima in the chain and their distances are:
     7       17.91     9 
 

 tryconnect> 175-iteration DNEB run for minima 7_F and 9_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1354 Dev= 1.01% S= 20.92 time= 1.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.02
 isnewts> transition state is the same as number        6 energy=     -393.9336673032
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     6483.3    
 decide> The unconnected minima in the chain and their distances are:
     4       18.65     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.1546 Dev= 0.92% S= 21.15 time= 1.30
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.88
 isnewts> transition state is the same as number        1 energy=     -396.7188180751
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     889 steps. Energy=    -397.2569368       time=       2.07
 Minus side of path:                     867 steps. Energy=    -398.5631464       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.2569368 0.53812         -396.7188181  1.8443         -398.5631464   8.758   8.517   2.923  49.602
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7207.1    
 decide> The unconnected minima in the chain and their distances are:
     3       15.33     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0320 Dev= 4.47% S= 21.05 time= 26.77
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.03
 isnewts> transition state is the same as number        5 energy=     -393.1902984482
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1047 steps. Energy=    -398.7257479       time=       2.69
 Minus side of path:                     907 steps. Energy=    -394.7678708       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.7257479  5.5354         -393.1902984  1.5776         -394.7678708  29.199  23.075   7.310  19.835
        Known (#8)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7643.5    
 decide> The unconnected minima in the chain and their distances are:
    11       15.63     9 
 

 tryconnect> 805-iteration DNEB run for minima 9_S and 11_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0292 Dev= 4.68% S= 21.68 time= 26.43
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.55
 isnewts> transition state is the same as number        6 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     8516.8    
 decide> The unconnected minima in the chain and their distances are:
    11       16.21     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 11_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0270 Dev= 4.44% S= 24.41 time= 26.52
 Following    2 images are candidates for TS:    2   12  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   5.86
 isnewts> transition state is the same as number        9 energy=     -394.5347249471
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -393.9336673033
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     943 steps. Energy=    -395.4417387       time=       2.21
 Minus side of path:                     952 steps. Energy=    -394.7678708       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387 0.90701         -394.5347249 0.23315         -394.7678708   7.097   5.502   5.449  26.609
        Known (#9)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     8638.6    
 decide> The unconnected minima in the chain and their distances are:
     4       20.52     9 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 9_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0890 Dev= 0.60% S= 23.43 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   5.47
 isnewts> transition state is the same as number        6 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     9287.0    
 decide> The unconnected minima in the chain and their distances are:
     3       16.68     9 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 9_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.3202 Dev= 4.71% S= 25.12 time= 26.56
 Following    2 images are candidates for TS:    2   14  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   6.06
 isnewts> transition state is the same as number        8 energy=     -398.2885226452
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -393.9336673033
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     874 steps. Energy=    -398.5631464       time=       2.01
 Minus side of path:                     882 steps. Energy=    -399.3032471       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.5631464 0.27462         -398.2885226  1.0147         -399.3032471   7.970   5.682   5.550  26.125
        Known (#3)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     11488.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.91     9 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 9_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0570 Dev= 5.18% S= 27.27 time= 26.41
 Following    2 images are candidates for TS:    1   15  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   6.50
 isnewts> transition state is the same as number        7 energy=     -394.9550520892
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     908 steps. Energy=    -395.6295838       time=       2.09
 Minus side of path:                     857 steps. Energy=    -399.3032471       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.6295838 0.67453         -394.9550521  4.3482         -399.3032471   8.193   7.828   3.998  36.271
        Known (#7)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     12948.    
 decide> The unconnected minima in the chain and their distances are:
     7       18.64     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0390 Dev= 4.89% S= 28.95 time= 26.46
 Following    3 images are candidates for TS:    2   10   23  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         20
 DNEB run yielded 3 true transition state(s) time=   9.99
 isnewts> transition state is the same as number        9 energy=     -394.5347249475
 tryconnect> Will not repeat search for TS      1 same as TS      9
 isnewts> transition state is the same as number        6 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      2 same as TS      6
 isnewts> transition state is the same as number        7 energy=     -394.9550520892
 tryconnect> Will not repeat search for TS      3 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     12967.    
 decide> The unconnected minima in the chain and their distances are:
     4       18.65     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0268 Dev= 5.38% S= 28.21 time= 26.88
 Following    2 images are candidates for TS:    9   22  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   5.81
 isnewts> transition state is the same as number        5 energy=     -393.1902984482
 tryconnect> Will not repeat search for TS      1 same as TS      5
 isnewts> transition state is the same as number        1 energy=     -396.7188180752
 tryconnect> Will not repeat search for TS      2 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     16613.    
 decide> The unconnected minima in the chain and their distances are:
    11       25.52     8 
 

 tryconnect> 245-iteration DNEB run for minima 8_S and 11_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2477 Dev= 0.18% S= 27.31 time= 2.54
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.03

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     865 steps. Energy=    -399.3032471       time=       1.96
 Minus side of path:                     951 steps. Energy=    -399.9957445       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.3032471  2.5228         -396.7804500  3.2153         -399.9957445  27.236  26.075   6.291  23.049
        Known (#11)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -394.7678708 0.23315        -394.5347249 0.90701        -395.4417387   7.095   5.501   5.437  26.668
   6     -395.4417387  1.5081        -393.9336673  6.0621        -399.9957445  29.115  23.100   7.284  19.908
  16     -399.9957445  3.2153        -396.7804500  2.5228        -399.3032471  27.236  26.075   6.291  23.049
   7     -399.3032471  4.3482        -394.9550521 0.67453        -395.6295838   8.193   7.828   3.997  36.275
   4     -395.6295838  7.9275        -387.7020449  1.7886        -389.4906948  47.791  43.222   1.998  72.577
   2     -389.4906948  6.2271        -383.2635758  3.7236        -386.9871926  60.035  42.970   1.737  83.480
   3     -386.9871926  3.1382        -383.8489683 0.15555E-01    -383.8645237  28.697  27.615   2.373  61.114

 Number of TS in the path       =      7
 Number of cycles               =     17

 Elapsed time=                               431.03
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            222474 time=         301.79 %= 70.0
 OPTIM> # of energy+gradient+Hessian calls=      1010 time=           4.05 %=  0.9
