
 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)@comp26.ch.
                 Created on  5/28/12 at 12:59:16 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=    -391.9985087     RMS force=    0.8655321713E-06
 OPTIM> Final energy  =    -393.3313857     RMS force=    0.9065394801E-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=     4159.0    
 decide> The unconnected minima in the chain and their distances are:
     2       16.08     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0626 Dev= 0.12% S= 16.24 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.05

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     900 steps. Energy=    -391.7178528       time=       2.55
 Minus side of path:                     878 steps. Energy=    -391.8646527       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.72240E-01     -391.6456124 0.21904         -391.8646527   7.089   6.980   2.053  70.627
        *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=     3204.2    
 decide> The unconnected minima in the chain and their distances are:
     2       14.61     3     4        4.42     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F 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= 0.0944 Dev= 0.23% S= 14.86 time= 0.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  10.10

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     901 steps. Energy=    -391.8995408       time=       2.42
 Minus side of path:                     901 steps. Energy=    -391.8479759       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8995408 0.11193         -391.7876087 0.60367E-01     -391.8479759   8.193   7.969   2.653  54.653
        *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 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0639 Dev= 0.18% S= 4.53 time= 0.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.84

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     849 steps. Energy=    -391.8646527       time=       2.93
 Minus side of path:                     931 steps. Energy=    -391.9985087       time=       3.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8646527 0.21088E-01     -391.8435646 0.15494         -391.9985087   4.542   4.415  32.974   4.397
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3175.6    
 decide> The unconnected minima in the chain and their distances are:
     2       14.69     5     5        1.97     3 
 

 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= 0.1010 Dev= 0.12% S= 14.93 time= 0.81
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.10

 tryconnect> 70-iteration DNEB run for minima 3_S and 5_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0218 Dev= 0.10% S= 1.98 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.45

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     891 steps. Energy=    -391.8189557       time=       2.21
 Minus side of path:                     846 steps. Energy=    -391.7178528       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8189557 0.10323         -391.7157289 0.21239E-02     -391.7178528   0.884   0.881   6.039  24.010
        *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      4 steps with      1 missing connections, weight=     3129.3    
 decide> The unconnected minima in the chain and their distances are:
     2       14.63     7 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 7_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0731 Dev= 0.16% S= 14.86 time= 0.82
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.35

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     896 steps. Energy=    -391.8995408       time=       2.46
 Minus side of path:                     836 steps. Energy=    -391.8189557       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8995408 0.10660         -391.7929394 0.26016E-01     -391.8189557   1.722   1.708   2.547  56.939
        Known (#5)                                              Known (#7)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4350.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.33     4 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0540 Dev= 0.34% S= 16.50 time= 0.83
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   8.45
 isnewts> transition state is the same as number        1 energy=     -391.6456124034
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     911 steps. Energy=    -391.7178528       time=       2.82
 Minus side of path:                     895 steps. Energy=    -391.8646527       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.72240E-01     -391.6456124 0.21904         -391.8646527   7.089   6.980   2.053  70.622
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     5607.7    
 decide> The unconnected minima in the chain and their distances are:
     2       17.77     6 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 6_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3493 Dev= 0.33% S= 18.34 time= 1.25
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.57

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     884 steps. Energy=    -391.8479759       time=       2.06
 Minus side of path:                    1045 steps. Energy=    -396.1587628       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8479759 0.12838E-01     -391.8351378  4.3236         -396.1587628  16.053  15.417   3.111  46.602
        Known (#6)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     6236.3    
 decide> The unconnected minima in the chain and their distances are:
     2       14.61     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 805 RMS= 0.0284 Dev= 4.99% S= 23.73 time= 26.29
 Following    2 images are candidates for TS:    2   18  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         60
 DNEB run yielded 2 true transition state(s) time=  12.80
 isnewts> transition state is the same as number        7 energy=     -391.8351377645
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     927 steps. Energy=    -393.6809152       time=       3.24
 Minus side of path:                     874 steps. Energy=    -393.3313857       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6809152 0.47213         -393.2087805 0.12261         -393.3313857   7.218   6.627  12.211  11.875
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     898 steps. Energy=    -391.8479759       time=       3.18
 Minus side of path:                     945 steps. Energy=    -394.5899930       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8479759 0.12838E-01     -391.8351378  2.7549         -394.5899930  11.807  11.358   2.569  56.436
        Known (#6)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1946.5    
 decide> The unconnected minima in the chain and their distances are:
     9       12.49     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 9_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2825 Dev= 0.30% S= 12.63 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.44
 isnewts> transition state is the same as number        2 energy=     -391.7876087021
 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:                     900 steps. Energy=    -391.8995408       time=       3.00
 Minus side of path:                     889 steps. Energy=    -391.8479759       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8995408 0.11193         -391.7876087 0.60367E-01     -391.8479759   8.193   7.969   2.653  54.651
        Known (#5)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2022.5    
 decide> The unconnected minima in the chain and their distances are:
     9       12.65     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 9_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1377 Dev= 0.37% S= 12.79 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   5.69

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     913 steps. Energy=    -391.7946293       time=       2.15
 Minus side of path:                    1054 steps. Energy=    -396.1587628       time=       3.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7946293 0.15013         -391.6444973  4.5143         -396.1587628  22.446  19.889   2.717  53.358
        *NEW* (Placed in 11)                                    Known (#8)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1938.2    
 decide> The unconnected minima in the chain and their distances are:
     9       12.47    11 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 11_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0798 Dev= 0.05% S= 12.61 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   7.88
 isnewts> transition state is the same as number        7 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2055.8    
 decide> The unconnected minima in the chain and their distances are:
     9       12.72     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 9_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0936 Dev= 0.35% S= 12.84 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.10

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     785 steps. Energy=    -391.7946293       time=       2.20
 Minus side of path:                     867 steps. Energy=    -391.8995408       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7946293 0.20571E-02     -391.7925722 0.10697         -391.8995408   0.818   0.814   9.301  15.589
        Known (#11)                                             Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3112.2    
 decide> The unconnected minima in the chain and their distances are:
     2       14.60    11 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 11_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5436 Dev= 0.81% S= 14.87 time= 0.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.61
 isnewts> transition state is the same as number        7 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3320.9    
 decide> The unconnected minima in the chain and their distances are:
     9       14.92    10 
 

 tryconnect> 140-iteration DNEB run for minima 9_F and 10_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0933 Dev= 0.18% S= 15.51 time= 0.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.95

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     853 steps. Energy=    -394.5899930       time=       2.76
 Minus side of path:                     915 steps. Energy=    -396.1587628       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5899930 0.16696E-01     -394.5732966  1.5855         -396.1587628   7.801   7.666   2.044  70.927
        Known (#10)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3700.5    
 decide> The unconnected minima in the chain and their distances are:
     9       15.47     6 
 

 tryconnect> 140-iteration DNEB run for minima 6_S and 9_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0951 Dev= 0.05% S= 15.80 time= 0.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.63
 isnewts> transition state is the same as number        2 energy=     -391.7876087020
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3876.4    
 decide> The unconnected minima in the chain and their distances are:
     9       12.47    11 
 

 tryconnect> 805-iteration DNEB run for minima 9_F and 11_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0084 Dev= 5.37% S= 17.69 time= 26.57
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.19
 isnewts> transition state is the same as number        2 energy=     -391.7876087019
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3893.0    
 decide> The unconnected minima in the chain and their distances are:
     9       12.49     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 9_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 805 RMS= 0.0197 Dev= 4.64% S= 16.78 time= 26.42
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.96
 isnewts> transition state is the same as number       12 energy=     -391.7925721600
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     885 steps. Energy=    -391.8995408       time=       3.23
 Minus side of path:                     809 steps. Energy=    -391.7946293       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8995408 0.10697         -391.7925722 0.20571E-02     -391.7946293   0.818   0.814   9.302  15.589
        Known (#5)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4018.0    
 decide> The unconnected minima in the chain and their distances are:
     2       15.90    10 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 10_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.1303 Dev= 0.18% S= 16.36 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=  10.10
 isnewts> transition state is the same as number       13 energy=     -394.5732966004
 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:                     861 steps. Energy=    -394.5899930       time=       3.24
 Minus side of path:                     939 steps. Energy=    -396.1587628       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5899930 0.16696E-01     -394.5732966  1.5855         -396.1587628   7.801   7.666   2.045  70.917
        Known (#10)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4045.1    
 decide> The unconnected minima in the chain and their distances are:
     9       12.65     7 
 

 tryconnect> 805-iteration DNEB run for minima 7_S and 9_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 805 RMS= 0.0135 Dev= 5.45% S= 18.00 time= 26.07
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time=   8.20
 isnewts> transition state is the same as number        5 energy=     -391.7929393876
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        7 energy=     -391.8351377642
 tryconnect> Will not repeat search for TS      2 same as TS      7

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     897 steps. Energy=    -391.8995408       time=       2.15
 Minus side of path:                     843 steps. Energy=    -391.8189557       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8995408 0.10660         -391.7929394 0.26016E-01     -391.8189557   1.722   1.708   2.546  56.942
        Known (#5)                                              Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 11 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4052.3    
 decide> The unconnected minima in the chain and their distances are:
     9       15.94     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 9_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1018 Dev= 0.39% S= 16.15 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     908 steps. Energy=    -391.7178528       time=       2.58
 Minus side of path:                     863 steps. Energy=    -391.7946293       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.22647E-01     -391.6952057 0.99424E-01     -391.7946293   1.748   1.736   2.392  60.611
        Known (#3)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 11 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4111.7    
 decide> The unconnected minima in the chain and their distances are:
     9       12.72     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 9_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 805 RMS= 0.0063 Dev= 6.06% S= 18.85 time= 27.51
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):        163
 DNEB run yielded 2 true transition state(s) time=  23.12
 isnewts> transition state is the same as number       17 energy=     -391.6952057051
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -391.7876087021
 tryconnect> Will not repeat search for TS      2 same as TS      2

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     891 steps. Energy=    -391.7178528       time=       3.26
 Minus side of path:                     872 steps. Energy=    -391.7946293       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.22647E-01     -391.6952057 0.99424E-01     -391.7946293   1.748   1.736   2.392  60.609
        Known (#3)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 11 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     5017.7    
 decide> The unconnected minima in the chain and their distances are:
     9       17.12     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 9_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0845 Dev= 0.38% S= 17.57 time= 1.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.47
 isnewts> transition state is the same as number       12 energy=     -391.7925721600
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 11 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6224.4    
 decide> The unconnected minima in the chain and their distances are:
     2       14.60    11 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 11_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4032823407E-01
 Double-ended search iterations= 805 RMS= 0.0194 Dev= 3.60% S= 22.93 time= 26.42
 Following    2 images are candidates for TS:    3   20  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         43
 DNEB run yielded 2 true transition state(s) time=   9.01
 isnewts> transition state is the same as number        8 energy=     -393.2087805235
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       12 energy=     -391.7925721599
 tryconnect> Will not repeat search for TS      2 same as TS     12

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     956 steps. Energy=    -393.6809152       time=       2.40
 Minus side of path:                     891 steps. Energy=    -393.3313857       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6809152 0.47213         -393.2087805 0.12261         -393.3313857   7.218   6.627  12.208  11.878
        Known (#9)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 11 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6258.6    
 decide> The unconnected minima in the chain and their distances are:
     2       14.63     7 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0891 Dev= 4.33% S= 21.11 time= 26.36
 Following    2 images are candidates for TS:    3   18  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         55
 DNEB run yielded 2 true transition state(s) time=  10.02
 isnewts> transition state is the same as number        7 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      2 same as TS      7

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     908 steps. Energy=    -393.3313857       time=       3.28
 Minus side of path:                     992 steps. Energy=    -393.6809152       time=       3.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.3313857 0.18649         -393.1448971 0.53602         -393.6809152   7.606   6.627  12.227  11.859
        Known (#2)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 11 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6335.9    
 decide> The unconnected minima in the chain and their distances are:
     2       14.69     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0321 Dev= 2.97% S= 19.48 time= 26.59
 Following    2 images are candidates for TS:    3   19  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=  11.03
 isnewts> transition state is the same as number       20 energy=     -393.1448970695
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        7 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      2 same as TS      7

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     898 steps. Energy=    -393.3313857       time=       2.27
 Minus side of path:                     963 steps. Energy=    -393.6809152       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.3313857 0.18649         -393.1448971 0.53602         -393.6809152   7.606   6.627  12.215  11.870
        Known (#2)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 11 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     6641.8    
 decide> The unconnected minima in the chain and their distances are:
     9       14.92    10 
 

 tryconnect> 805-iteration DNEB run for minima 9_F and 10_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0096 Dev= 5.38% S= 17.92 time= 26.65
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     940 steps. Energy=    -393.6809152       time=       2.88
 Minus side of path:                     943 steps. Energy=    -394.5899930       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6809152 0.31062         -393.3702927  1.2197         -394.5899930  16.538  14.920   3.625  40.000
        Known (#9)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -391.9985087 0.15494        -391.8435646 0.21088E-01    -391.8646527   4.542   4.415  32.974   4.397
   1     -391.8646527 0.21904        -391.6456124 0.72240E-01    -391.7178528   7.089   6.980   2.053  70.627
   4     -391.7178528 0.21239E-02    -391.7157289 0.10323        -391.8189557   0.884   0.881   6.039  24.010
   5     -391.8189557 0.26016E-01    -391.7929394 0.10660        -391.8995408   1.722   1.708   2.547  56.939
   2     -391.8995408 0.11193        -391.7876087 0.60367E-01    -391.8479759   8.193   7.969   2.653  54.653
   9     -391.8479759 0.12838E-01    -391.8351378  2.7549        -394.5899930  11.807  11.358   2.569  56.436
  22     -394.5899930  1.2197        -393.3702927 0.31062        -393.6809152  16.538  14.920   3.625  40.000
   8     -393.6809152 0.47213        -393.2087805 0.12261        -393.3313857   7.218   6.627  12.211  11.875

 Number of TS in the path       =      8
 Number of cycles               =     25

 Elapsed time=                               601.43
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            250204 time=         343.52 %= 57.1
 OPTIM> # of energy+gradient+Hessian calls=      1934 time=          10.32 %=  1.7
