
 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)@comp31.ch.
                 Created on  5/28/12 at 12:56:39 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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 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)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1152 Dev= 0.08% S= 16.23 time= 0.92
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   7.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     894 steps. Energy=    -391.7178528       time=       2.07
 Minus side of path:                     878 steps. Energy=    -391.8646527       time=       2.03

         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  70.626
        *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)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1526 Dev= 0.13% S= 14.84 time= 0.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   8.10

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     815 steps. Energy=    -391.7946293       time=       1.93
 Minus side of path:                     877 steps. Energy=    -391.8995408       time=       2.09

         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   9.302  15.588
        *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)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0640 Dev= 0.05% S= 4.53 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.90

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     840 steps. Energy=    -391.8646527       time=       2.02
 Minus side of path:                     897 steps. Energy=    -391.9985087       time=       2.32

         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  32.972   4.398
        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=     3117.4    
 decide> The unconnected minima in the chain and their distances are:
     2       14.60     5     5        1.74     3 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1375 Dev= 0.13% S= 14.87 time= 0.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   7.17

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     916 steps. Energy=    -391.7946293       time=       2.30
 Minus side of path:                    1052 steps. Energy=    -396.1587628       time=       2.71

         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  53.377
        Known (#5)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0153 Dev= 0.06% S= 1.74 time= 0.25
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     913 steps. Energy=    -391.7178528       time=       2.84
 Minus side of path:                     827 steps. Energy=    -391.7946293       time=       2.45

         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 (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3168.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.69     6 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 6_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1461 Dev= 0.08% S= 14.93 time= 0.89
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.67
 isnewts> transition state is the same as number        2 energy=     -391.7925721599
 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:                     794 steps. Energy=    -391.7946293       time=       1.68
 Minus side of path:                     873 steps. Energy=    -391.8995408       time=       1.95

         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   9.302  15.588
        Known (#5)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 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)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0582 Dev= 0.08% S= 16.50 time= 0.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   6.72
 isnewts> transition state is the same as number        1 energy=     -391.6456124035
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     919 steps. Energy=    -391.7178528       time=       2.34
 Minus side of path:                     876 steps. Energy=    -391.8646527       time=       2.00

         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  70.624
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 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     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0212 Dev= 4.79% S= 20.68 time= 26.42
 Following    2 images are candidates for TS:    3   19  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=   9.31

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     938 steps. Energy=    -393.6809152       time=       2.27
 Minus side of path:                     881 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  12.211  11.874
        *NEW* (Placed in 8)                                     Known (#2)
 Unconnected minimum 8 found its way to F set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     922 steps. Energy=    -391.8995408       time=       2.46
 Minus side of path:                     908 steps. Energy=    -391.8479759       time=       2.84

         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  54.654
        Known (#6)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1938.2    
 decide> The unconnected minima in the chain and their distances are:
     8       12.47     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1024 Dev= 0.12% S= 12.60 time= 0.53
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   8.53

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     884 steps. Energy=    -391.8479759       time=       2.49
 Minus side of path:                    1056 steps. Energy=    -396.1587628       time=       3.34

         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 (#9)                                              Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 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:
     8       12.49     6 
 

 tryconnect> 105-iteration DNEB run for minima 6_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0905 Dev= 0.07% S= 12.62 time= 0.53
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.97
 isnewts> transition state is the same as number       10 energy=     -391.8351377644
 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:                     916 steps. Energy=    -391.8479759       time=       3.35
 Minus side of path:                     929 steps. Energy=    -394.5899930       time=       2.40

         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  56.442
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 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:
     8       12.72     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7124 Dev= 0.08% S= 12.87 time= 0.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.77
 isnewts> transition state is the same as number       10 energy=     -391.8351377644
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 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:
     8       14.92    10 
 

 tryconnect> 140-iteration DNEB run for minima 8_F and 10_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1467 Dev= 0.08% S= 15.47 time= 0.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.25

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     878 steps. Energy=    -394.5899930       time=       2.03
 Minus side of path:                     945 steps. Energy=    -396.1587628       time=       2.36

         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  70.928
        Known (#10)                                             Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 12 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:
     8       15.47     9 
 

 tryconnect> 140-iteration DNEB run for minima 8_F and 9_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2414 Dev= 0.11% S= 15.80 time= 0.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.10
 isnewts> transition state is the same as number       10 energy=     -391.8351377643
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 10 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3876.4    
 decide> The unconnected minima in the chain and their distances are:
     8       12.47     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7984714498E-01
 Double-ended search iterations= 805 RMS= 0.0100 Dev= 5.52% S= 17.85 time= 25.79
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.71
 isnewts> transition state is the same as number       10 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 10 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3893.1    
 decide> The unconnected minima in the chain and their distances are:
     8       12.49     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6569044378E-01
 Double-ended search iterations= 805 RMS= 0.0102 Dev= 3.89% S= 17.12 time= 26.02
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.42
 isnewts> transition state is the same as number       10 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 10 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 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)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0870 Dev= 0.28% S= 16.40 time= 0.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.82
 isnewts> transition state is the same as number       12 energy=     -394.5732966004
 tryconnect> Try the path again for ts      1 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:                     913 steps. Energy=    -394.5899930       time=       2.16
 Minus side of path:                     906 steps. Energy=    -396.1587628       time=       2.13

         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  70.926
        Known (#10)                                             Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 10 minima and 13 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:
     8       15.94     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 8_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0835 Dev= 0.17% S= 16.15 time= 0.86
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.54
 isnewts> transition state is the same as number        5 energy=     -391.6952057040
 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:                     912 steps. Energy=    -391.7178528       time=       2.99
 Minus side of path:                     844 steps. Energy=    -391.7946293       time=       2.59

         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  60.612
        Known (#3)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 10 minima and 14 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:
     8       12.72     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 805 RMS= 0.0115 Dev= 6.10% S= 18.79 time= 26.24
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   6.13
 isnewts> transition state is the same as number        2 energy=     -391.7925721599
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 10 minima and 14 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:
     8       17.12     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0587 Dev= 0.20% S= 17.57 time= 1.35
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.48
 isnewts> transition state is the same as number        2 energy=     -391.7925721600
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 10 minima and 14 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     9 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 9_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1332 Dev= 0.39% S= 18.39 time= 1.32
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.80
 isnewts> transition state is the same as number       10 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 10 minima and 14 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)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0464 Dev= 5.05% S= 21.17 time= 26.52
 Following    3 images are candidates for TS:    3   18   23  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         12
 DNEB run yielded 3 true transition state(s) time=  15.67
 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       10 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      2 same as TS     10
 isnewts> transition state is the same as number        5 energy=     -391.6952057049
 tryconnect> Will not repeat search for TS      3 same as TS      5

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     985 steps. Energy=    -393.6809152       time=       3.75
 Minus side of path:                     872 steps. Energy=    -393.3313857       time=       3.36

         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  12.210  11.876
        Known (#8)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 10 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6336.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.69     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 805 RMS= 0.0232 Dev= 5.18% S= 21.85 time= 26.53
 Following    2 images are candidates for TS:    3   19  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  35.95
 isnewts> transition state is the same as number       10 energy=     -391.8351377645
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 10 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     6641.8    
 decide> The unconnected minima in the chain and their distances are:
     8       14.92    10 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 10_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0063 Dev= 5.15% S= 17.99 time= 26.82
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     941 steps. Energy=    -393.6809152       time=       4.39
 Minus side of path:                     944 steps. Energy=    -394.5899930       time=       3.35

         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  40.005
        Known (#8)                                              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  32.972   4.398
   1     -391.8646527 0.21904        -391.6456124 0.72240E-01    -391.7178528   7.089   6.980   2.053  70.626
   5     -391.7178528 0.22647E-01    -391.6952057 0.99424E-01    -391.7946293   1.748   1.736   2.392  60.611
   2     -391.7946293 0.20571E-02    -391.7925722 0.10697        -391.8995408   0.818   0.814   9.302  15.588
   9     -391.8995408 0.11193        -391.7876087 0.60367E-01    -391.8479759   8.193   7.969   2.653  54.654
  11     -391.8479759 0.12838E-01    -391.8351378  2.7549        -394.5899930  11.807  11.358   2.569  56.442
  16     -394.5899930  1.2197        -393.3702927 0.31062        -393.6809152  16.538  14.920   3.625  40.005
   8     -393.6809152 0.47213        -393.2087805 0.12261        -393.3313857   7.218   6.627  12.211  11.874

 Number of TS in the path       =      8
 Number of cycles               =     21

 Elapsed time=                               458.39
 OPTIM> # of energy calls=                        440 time=           0.60 %=  0.1
 OPTIM> # of energy+gradient calls=            195809 time=         266.77 %= 58.2
 OPTIM> # of energy+gradient+Hessian calls=      1482 time=           7.38 %=  1.6
