
 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)@comp25.ch.
                 Created on  5/28/12 at 13:10:31 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=    -377.6390132     RMS force=    0.9868132303E-06
 OPTIM> Final energy  =    -381.3066617     RMS force=    0.9731877753E-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=     68097.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.84     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0627 Dev= 4.02% S= 54.93 time= 5.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   8.63

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1078 steps. Energy=    -377.9897253       time=       3.30
 Minus side of path:                    1187 steps. Energy=    -381.3026016       time=       4.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.9897253 0.76328         -377.2264469  4.0762         -381.3026016  35.311  31.999   1.856  78.125
        *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      2 steps with      2 missing connections, weight=     49881.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.04     4     4       14.51     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2996 Dev= 2.92% S= 45.00 time= 3.90
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.48

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1786 Dev= 0.33% S= 14.97 time= 0.69
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.30

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1014 steps. Energy=    -377.6390132       time=       2.20
 Minus side of path:                    1123 steps. Energy=    -381.2306911       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6390132 0.63576         -377.0032524  4.2274         -381.2306911  17.590  14.509   5.382  26.941
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     46838.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.05     5 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 5_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1163 Dev= 1.95% S= 45.07 time= 3.88
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     81287.    
 decide> The unconnected minima in the chain and their distances are:
     2       43.31     3     4        3.00     5 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 3_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 420 RMS= 0.0800 Dev= 2.02% S= 51.35 time= 5.79
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.52

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0887 Dev= 0.03% S= 3.00 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.52

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1013 steps. Energy=    -381.3026016       time=       3.09
 Minus side of path:                    1006 steps. Energy=    -381.2306911       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3026016 0.93075E-01     -381.2095263 0.21165E-01     -381.2306911   3.269   3.001   5.478  26.472
        Known (#4)                                              Known (#5)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     93651.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.04     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0654 Dev= 5.64% S= 49.24 time= 20.36
 Following    2 images are candidates for TS:    7   14  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=  27.03

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1172 steps. Energy=    -383.7903472       time=       4.20
 Minus side of path:                    1085 steps. Energy=    -381.3026016       time=       4.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7903472  5.7148         -378.0755435  3.2271         -381.3026016  52.796  42.267   2.818  51.463
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     17553.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.99     6 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 6_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1492 Dev= 1.03% S= 27.51 time= 2.09
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.12

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     986 steps. Energy=    -383.0969703       time=       3.49
 Minus side of path:                     973 steps. Energy=    -381.3469114       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0969703  2.4424         -380.6545277 0.69238         -381.3469114  15.772  15.562   2.767  52.409
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     5345.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.95     8     7       17.35     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0091 Dev= 0.00% S= 4.95 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.13

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1007 steps. Energy=    -381.3469114       time=       2.30
 Minus side of path:                     970 steps. Energy=    -381.3066617       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114 0.40357E-01     -381.3065543 0.10733E-03     -381.3066617   4.961   4.945   2.063  70.291
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 6_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1159 Dev= 0.64% S= 18.29 time= 1.07
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.88

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1364 steps. Energy=    -391.3726763       time=       4.18
 Minus side of path:                    1019 steps. Energy=    -383.0969703       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3726763  10.467         -380.9055181  2.1915         -383.0969703  29.090  26.387   1.924  75.352
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     10449.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.35     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.0937 Dev= 3.79% S= 21.49 time= 20.80
 Following    2 images are candidates for TS:   10   20  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   7.08
 isnewts> transition state is the same as number        7 energy=     -380.9055181470
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     984 steps. Energy=    -386.0055417       time=       2.10
 Minus side of path:                    1006 steps. Energy=    -383.7903472       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0055417  2.7639         -383.2416549 0.54869         -383.7903472  17.552  16.863   2.935  49.402
        *NEW* (Placed in 10)                                    Known (#6)
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1010 steps. Energy=    -383.0969703       time=       2.22
 Minus side of path:                    1434 steps. Energy=    -391.4691317       time=       4.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0969703  2.1915         -380.9055181  10.564         -391.4691317  29.291  26.536   1.874  77.384
        Known (#7)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     13277.    
 decide> The unconnected minima in the chain and their distances are:
     8       23.68     6 
 

 tryconnect> 245-iteration DNEB run for minima 6_S and 8_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1442 Dev= 1.38% S= 25.17 time= 1.99
 Following    1 images are candidates for TS:    6  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.11
 isnewts> transition state is the same as number        5 energy=     -380.6545276540
 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:                     993 steps. Energy=    -383.0969703       time=       2.14
 Minus side of path:                     976 steps. Energy=    -381.3469114       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0969703  2.4424         -380.6545277 0.69238         -381.3469114  15.772  15.562   2.769  52.369
        Known (#7)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     13684.    
 decide> The unconnected minima in the chain and their distances are:
     7       23.92    10 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 10_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0949 Dev= 0.98% S= 25.39 time= 2.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     970 steps. Energy=    -383.0969703       time=       2.07
 Minus side of path:                     982 steps. Energy=    -383.0663468       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0969703 0.11694         -382.9800309 0.86316E-01     -383.0663468   3.282   3.242   3.205  45.235
        Known (#7)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4613.4    
 decide> The unconnected minima in the chain and their distances are:
    12       16.65     6 
 

 tryconnect> 140-iteration DNEB run for minima 6_S and 12_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2660 Dev= 0.77% S= 17.23 time= 0.70
 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=  16.16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     9226.8    
 decide> The unconnected minima in the chain and their distances are:
    12       16.65     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 12_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.0443 Dev= 4.67% S= 21.19 time= 20.85
 Following    2 images are candidates for TS:   10   20  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   7.40
 isnewts> transition state is the same as number        8 energy=     -383.2416549403
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        7 energy=     -380.9055181470
 tryconnect> Will not repeat search for TS      2 same as TS      7

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     994 steps. Energy=    -383.7903472       time=       2.12
 Minus side of path:                    1007 steps. Energy=    -386.0055417       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7903472 0.54869         -383.2416549  2.7639         -386.0055417  17.552  16.863   2.936  49.386
        Known (#6)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     10416.    
 decide> The unconnected minima in the chain and their distances are:
    12       21.84    10 
 

 tryconnect> 210-iteration DNEB run for minima 10_S and 12_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1206 Dev= 1.05% S= 22.97 time= 1.49
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     20831.    
 decide> The unconnected minima in the chain and their distances are:
    12       21.84    10 
 

 tryconnect> 805-iteration DNEB run for minima 10_S and 12_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0947 Dev= 5.48% S= 25.72 time= 20.92
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.38
 isnewts> transition state is the same as number        7 energy=     -380.9055181469
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     26553.    
 decide> The unconnected minima in the chain and their distances are:
     8       23.68     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.0509 Dev= 6.08% S= 26.35 time= 20.65
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1341 steps. Energy=    -389.4250406       time=       3.79
 Minus side of path:                     988 steps. Energy=    -381.3469114       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4250406  10.408         -379.0168602  2.3301         -381.3469114  29.624  26.954   1.811  80.056
        *NEW* (Placed in 13)                                    Known (#8)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     27368.    
 decide> The unconnected minima in the chain and their distances are:
     7       23.92    10 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 10_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.0823 Dev= 2.40% S= 25.64 time= 20.90
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.11
 isnewts> transition state is the same as number        7 energy=     -380.9055181463
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     35106.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.99     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.0659 Dev= 5.01% S= 30.25 time= 20.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.11
 isnewts> transition state is the same as number       13 energy=     -379.0168602158
 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:                    1349 steps. Energy=    -389.4250406       time=       3.83
 Minus side of path:                    1021 steps. Energy=    -381.3469114       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4250406  10.408         -379.0168602  2.3301         -381.3469114  29.624  26.954   1.811  80.076
        Known (#13)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     47740.    
 decide> The unconnected minima in the chain and their distances are:
     8       36.28    10 
 

 tryconnect> 350-iteration DNEB run for minima 8_F and 10_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1254 Dev= 3.09% S= 41.29 time= 4.02
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         18
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  20.02
 isnewts> transition state is the same as number        5 energy=     -380.6545276541
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     47867.    
 decide> The unconnected minima in the chain and their distances are:
     8       36.31     5 
 

 tryconnect> 350-iteration DNEB run for minima 5_S and 8_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 350 RMS= 0.0764 Dev= 3.31% S= 46.37 time= 3.82
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        231
 DNEB run yielded 1 true transition state(s) time=  18.48

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1792 steps. Energy=    -379.0771301       time=       6.61
 Minus side of path:                    1259 steps. Energy=    -380.2200119       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0771301  2.1543         -376.9227865  3.2972         -380.2200119  69.666  52.853   2.026  71.585
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     47889.    
 decide> The unconnected minima in the chain and their distances are:
     8       36.31     4 
 

 tryconnect> 350-iteration DNEB run for minima 4_S and 8_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1116 Dev= 3.42% S= 46.23 time= 3.81
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.36
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     49743.    
 decide> The unconnected minima in the chain and their distances are:
     9       36.78     6 
 

 tryconnect> 385-iteration DNEB run for minima 6_S and 9_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.1206 Dev= 3.77% S= 42.48 time= 4.98
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.61
 isnewts> transition state is the same as number        8 energy=     -383.2416549403
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     50031.    
 decide> The unconnected minima in the chain and their distances are:
    11       36.85     6 
 

 tryconnect> 385-iteration DNEB run for minima 6_S and 11_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0837 Dev= 2.41% S= 43.02 time= 4.97
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.61
 isnewts> transition state is the same as number        8 energy=     -383.2416549402
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     53049.    
 decide> The unconnected minima in the chain and their distances are:
    13       37.57     6 
 

 tryconnect> 385-iteration DNEB run for minima 6_S and 13_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0932 Dev= 2.78% S= 43.59 time= 4.94
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.77

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1029 steps. Energy=    -383.7903472       time=       2.25
 Minus side of path:                    1078 steps. Energy=    -388.3658709       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7903472 0.95925         -382.8310950  5.5348         -388.3658709  38.098  33.272   1.946  74.515
        Known (#6)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4149.7    
 decide> The unconnected minima in the chain and their distances are:
    13       16.07    16 
 

 tryconnect> 140-iteration DNEB run for minima 13_F and 16_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 1.4211 Dev= 0.17% S= 16.65 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   5.94

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     989 steps. Energy=    -388.3658709       time=       2.13
 Minus side of path:                     975 steps. Energy=    -388.1767927       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3658709 0.22535         -388.1405227 0.36270E-01     -388.1767927   9.038   8.716   3.536  41.011
        Known (#16)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2793.5    
 decide> The unconnected minima in the chain and their distances are:
    13       14.08    17 
 

 tryconnect> 140-iteration DNEB run for minima 13_F and 17_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1708 Dev= 0.15% S= 14.31 time= 0.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1016 steps. Energy=    -389.4250406       time=       2.27
 Minus side of path:                     987 steps. Energy=    -388.1767927       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4250406  1.3251         -388.0999136 0.76879E-01     -388.1767927  15.631  14.091   4.470  32.441
        Known (#13)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -377.6390132 0.63576        -377.0032524  4.2274        -381.2306911  17.590  14.509   5.382  26.941
   3     -381.2306911 0.21165E-01    -381.2095263 0.93075E-01    -381.3026016   3.269   3.001   5.478  26.472
   4     -381.3026016  3.2271        -378.0755435  5.7148        -383.7903472  52.796  42.267   2.818  51.463
  16     -383.7903472 0.95925        -382.8310950  5.5348        -388.3658709  38.098  33.272   1.946  74.515
  17     -388.3658709 0.22535        -388.1405227 0.36270E-01    -388.1767927   9.038   8.716   3.536  41.011
  18     -388.1767927 0.76879E-01    -388.0999136  1.3251        -389.4250406  15.631  14.091   4.470  32.441
  13     -389.4250406  10.408        -379.0168602  2.3301        -381.3469114  29.624  26.954   1.811  80.056
   6     -381.3469114 0.40357E-01    -381.3065543 0.10733E-03    -381.3066617   4.961   4.945   2.063  70.291

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

 Elapsed time=                               584.48
 OPTIM> # of energy calls=                        640 time=           0.69 %=  0.1
 OPTIM> # of energy+gradient calls=            256952 time=         276.76 %= 47.4
 OPTIM> # of energy+gradient+Hessian calls=      3136 time=          13.15 %=  2.2
