
 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)@comp35.ch.
                 Created on  5/28/12 at 12:51:17 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -379.5013770     RMS force=    0.9305824270E-06
 OPTIM> Final energy  =    -388.3561027     RMS force=    0.9821302649E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.25434E+06
 decide> The unconnected minima in the chain and their distances are:
     2       63.36     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 665 RMS= 0.0392 Dev= 3.49% S= 77.91 time= 14.88
 Following    3 images are candidates for TS:    1    3   10  
 Converged to TS (number of iterations):         18
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        123
 DNEB run yielded 2 true transition state(s) time=  37.97

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1009 steps. Energy=    -379.7128734       time=       2.92
 Minus side of path:                    1004 steps. Energy=    -379.5013770       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7128734 0.54391         -379.1689612 0.33242         -379.5013770   7.877   7.820   1.726  84.032
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1679 steps. Energy=    -382.8970250       time=       9.94
 Minus side of path:                    1015 steps. Energy=    -378.8860044       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8970250  5.3912         -377.5058267  1.3802         -378.8860044  41.171  29.938   3.344  43.362
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.21982E+06
 decide> The unconnected minima in the chain and their distances are:
     2       60.35     3 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 3_S using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 630 RMS= 0.0847 Dev= 3.04% S= 74.21 time= 13.55
 Following    3 images are candidates for TS:    9   12   16  
 Converged to TS (number of iterations):        117
 Converged to TS (number of iterations):        207
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         95
 DNEB run yielded 3 true transition state(s) time=  42.63

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1790 steps. Energy=    -386.5548805       time=      11.08
 Minus side of path:                    1068 steps. Energy=    -378.8860044       time=       3.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5548805  8.3995         -378.1553673 0.73064         -378.8860044  62.696  60.467   1.789  81.037
        *NEW* (Placed in 6)                                     Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1002 steps. Energy=    -385.8079668       time=       3.36
 Minus side of path:                    1013 steps. Energy=    -387.7217791       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8079668 0.79231         -385.0156571  2.7061         -387.7217791  19.461  18.661   3.040  47.697
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1006 steps. Energy=    -379.7128734       time=       2.68
 Minus side of path:                    1129 steps. Energy=    -383.7903472       time=       3.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7128734 0.47688         -379.2359975  4.5543         -383.7903472  22.705  18.505   3.031  47.842
        Known (#3)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     13106.    
 decide> The unconnected minima in the chain and their distances are:
     2        5.46     6     5       23.48     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5331 Dev= 0.73% S= 5.86 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.59

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     962 steps. Energy=    -386.9489857       time=       3.21
 Minus side of path:                     894 steps. Energy=    -386.5548805       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9489857 0.40191         -386.5470806 0.77999E-02     -386.5548805   3.852   3.737   3.482  41.639
        *NEW* (Placed in 10)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 5_U and 9_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1437 Dev= 0.64% S= 25.73 time= 2.02
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):        143
 DNEB run yielded 2 true transition state(s) time=  17.41

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1019 steps. Energy=    -384.0873314       time=       3.14
 Minus side of path:                     989 steps. Energy=    -378.8860044       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0873314  7.8023         -376.2850380  2.6010         -378.8860044   9.366   8.650  23.286   6.227
        *NEW* (Placed in 11)                                    Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     997 steps. Energy=    -386.0055417       time=       2.34
 Minus side of path:                     966 steps. Energy=    -383.7903472       time=       2.09

         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  49.403
        *NEW* (Placed in 12)                                    Known (#9)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     3826.7    
 decide> The unconnected minima in the chain and their distances are:
     2        3.27    10    11       15.59    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1845 Dev= 1.58% S= 3.93 time= 0.18
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  29.74

 tryconnect> 140-iteration DNEB run for minima 11_U and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.7864 Dev= 0.29% S= 16.07 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.89
 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

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1005 steps. Energy=    -386.0055417       time=       3.31
 Minus side of path:                     991 steps. Energy=    -383.7903472       time=       3.68

         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  49.409
        Known (#12)                                             Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     6869.0    
 decide> The unconnected minima in the chain and their distances are:
     2        3.27    10    11       18.94     9 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 10_U using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 245 RMS= 0.1502 Dev= 3.29% S= 4.24 time= 2.21
 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=  28.02

 tryconnect> 175-iteration DNEB run for minima 9_S and 11_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1622 Dev= 0.25% S= 19.35 time= 1.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  11.82
 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 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     7447.7    
 decide> The unconnected minima in the chain and their distances are:
     2        3.27    10     5       19.44    12 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 10_U using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 490 RMS= 0.1595 Dev= 5.86% S= 5.40 time= 8.69
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   5.14

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     947 steps. Energy=    -386.5463715       time=       3.14
 Minus side of path:                     944 steps. Energy=    -386.9489857       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5463715  4.7124         -381.8339529  5.1150         -386.9489857   7.212   6.593  36.839   3.936
        *NEW* (Placed in 13)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 12_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.9026 Dev= 1.06% S= 21.23 time= 1.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   8.16

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     992 steps. Energy=    -382.8278593       time=       3.10
 Minus side of path:                    1020 steps. Energy=    -384.6047446       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8278593 0.94284         -381.8850224  2.7197         -384.6047446  16.652  16.354   3.182  45.565
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     7876.0    
 decide> The unconnected minima in the chain and their distances are:
     2        6.64    13    11       15.59    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5701 Dev= 0.01% S= 7.43 time= 0.18
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.07

 tryconnect> 805-iteration DNEB run for minima 11_U and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0430 Dev= 5.39% S= 19.14 time= 21.69
 Following    2 images are candidates for TS:   10   13  
 Converged to TS (number of iterations):         27
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  27.12

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1011 steps. Energy=    -385.9616795       time=       3.30
 Minus side of path:                     973 steps. Energy=    -384.0873314       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9616795  2.4884         -383.4732896 0.61404         -384.0873314  16.809  15.847   3.293  44.038
        *NEW* (Placed in 16)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     5121.3    
 decide> The unconnected minima in the chain and their distances are:
     2        5.46     6    16       16.86    12 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 6_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 420 RMS= 0.0500 Dev= 4.83% S= 7.53 time= 6.35
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   9.29
 isnewts> transition state is the same as number        6 energy=     -386.5470806254
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     954 steps. Energy=    -387.7018423       time=       2.91
 Minus side of path:                     934 steps. Energy=    -388.3561027       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7018423  4.6118         -383.0900337  5.2661         -388.3561027   6.958   6.087  38.971   3.721
        *NEW* (Placed in 17)                                    Known (#2)
 Unconnected minimum 17 found its way to F set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     953 steps. Energy=    -386.9489857       time=       3.22
 Minus side of path:                     909 steps. Energy=    -386.5548805       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9489857 0.40191         -386.5470806 0.77999E-02     -386.5548805   3.852   3.737   3.480  41.671
        Known (#10)                                             Known (#6)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 12_S and 16_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0961 Dev= 0.99% S= 17.34 time= 0.99
 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=  29.88
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     9649.3    
 decide> The unconnected minima in the chain and their distances are:
    17        3.83    13    16       16.86    12 
 

 tryconnect> 70-iteration DNEB run for minima 13_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3231 Dev= 1.11% S= 4.67 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     983 steps. Energy=    -387.2184086       time=       2.93
 Minus side of path:                     946 steps. Energy=    -386.5463715       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2184086  3.3586         -383.8598066  2.6866         -386.5463715   6.858   6.011  37.001   3.919
        *NEW* (Placed in 18)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 12_S and 16_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.1099 Dev= 12.51% S= 19.29 time= 21.61
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.07

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     988 steps. Energy=    -385.9534258       time=       3.47
 Minus side of path:                     999 steps. Energy=    -385.9616795       time=       4.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9534258 0.28960E-01     -385.9244654 0.37214E-01     -385.9616795   9.943   9.819   2.344  61.855
        *NEW* (Placed in 19)                                    Known (#16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     1632.2    
 decide> The unconnected minima in the chain and their distances are:
    17        4.33    18    19       11.58    12 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5876 Dev= 0.83% S= 4.86 time= 0.18
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  31.73

 tryconnect> 105-iteration DNEB run for minima 12_S and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2390 Dev= 0.45% S= 11.84 time= 0.36
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     3215.3    
 decide> The unconnected minima in the chain and their distances are:
    17        3.83    13    19       11.58    12 
 

 tryconnect> 280-iteration DNEB run for minima 13_U and 17_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 280 RMS= 0.2143 Dev= 7.87% S= 7.24 time= 2.89
 Following    3 images are candidates for TS:    2    5    7  
 Converged to TS (number of iterations):         21
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         17
 DNEB run yielded 3 true transition state(s) time=  12.55
 isnewts> transition state is the same as number       15 energy=     -383.8598065578
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     974 steps. Energy=    -387.2184086       time=       2.51
 Minus side of path:                     955 steps. Energy=    -386.5463715       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2184086  3.3586         -383.8598066  2.6866         -386.5463715   6.859   6.011  37.105   3.908
        Known (#18)                                             Known (#13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     917 steps. Energy=    -388.7877538       time=       2.15
 Minus side of path:                     938 steps. Energy=    -388.7875488       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7877538 0.16685E-01     -388.7710693 0.16479E-01     -388.7875488   0.996   0.993   3.677  39.437
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     938 steps. Energy=    -387.7018423       time=       2.13
 Minus side of path:                     962 steps. Energy=    -388.7877538       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7018423  2.4317         -385.2701134  3.5176         -388.7877538   5.974   5.125  39.403   3.680
        Known (#17)                                             Known (#20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 12_S and 19_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0137 Dev= 5.25% S= 14.06 time= 21.42
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   4.49

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     987 steps. Energy=    -385.9534258       time=       2.80
 Minus side of path:                     995 steps. Energy=    -386.0055417       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9534258  3.4768         -382.4766275  3.5289         -386.0055417  13.396  11.578   2.194  66.098
        Known (#19)                                             Known (#12)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     48.135    
 decide> The unconnected minima in the chain and their distances are:
    20        3.64    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4855 Dev= 1.39% S= 4.25 time= 0.18
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  34.22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     50.572    
 decide> The unconnected minima in the chain and their distances are:
    21        3.70    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3508 Dev= 1.02% S= 4.23 time= 0.18
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.35
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     96.271    
 decide> The unconnected minima in the chain and their distances are:
    20        3.64    13 
 

 tryconnect> 280-iteration DNEB run for minima 13_S and 20_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 280 RMS= 1.0072 Dev= 4.86% S= 5.54 time= 2.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.87
 isnewts> transition state is the same as number       15 energy=     -383.8598065578
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     101.14    
 decide> The unconnected minima in the chain and their distances are:
    21        3.70    13 
 

 tryconnect> 280-iteration DNEB run for minima 13_S and 21_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.1139 Dev= 8.09% S= 6.21 time= 2.81
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.65
 isnewts> transition state is the same as number       15 energy=     -383.8598065578
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     144.41    
 decide> The unconnected minima in the chain and their distances are:
    20        3.64    13 
 

 tryconnect> 525-iteration DNEB run for minima 13_S and 20_F using 15 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 525 RMS= 0.2924 Dev= 1.19% S= 4.28 time= 9.89
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.41

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     938 steps. Energy=    -388.7877538       time=       2.72
 Minus side of path:                     938 steps. Energy=    -387.2184086       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7877538  5.7834         -383.0043554  4.2141         -387.2184086  10.513   8.240  30.669   4.728
        Known (#20)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -379.5013770 0.33242        -379.1689612 0.54391        -379.7128734   7.877   7.820   1.726  84.032
   5     -379.7128734 0.47688        -379.2359975  4.5543        -383.7903472  22.705  18.505   3.031  47.842
   8     -383.7903472 0.54869        -383.2416549  2.7639        -386.0055417  17.552  16.863   2.935  49.403
  20     -386.0055417  3.5289        -382.4766275  3.4768        -385.9534258  13.396  11.578   2.194  66.098
  16     -385.9534258 0.28960E-01    -385.9244654 0.37214E-01    -385.9616795   9.943   9.819   2.344  61.855
  12     -385.9616795  2.4884        -383.4732896 0.61404        -384.0873314  16.809  15.847   3.293  44.038
   7     -384.0873314  7.8023        -376.2850380  2.6010        -378.8860044   9.366   8.650  23.286   6.227
   3     -378.8860044 0.73064        -378.1553673  8.3995        -386.5548805  62.696  60.467   1.789  81.037
   6     -386.5548805 0.77999E-02    -386.5470806 0.40191        -386.9489857   3.852   3.737   3.482  41.639
  10     -386.9489857  5.1150        -381.8339529  4.7124        -386.5463715   7.212   6.593  36.839   3.936
  15     -386.5463715  2.6866        -383.8598066  3.3586        -387.2184086   6.858   6.011  37.001   3.919
  21     -387.2184086  4.2141        -383.0043554  5.7834        -388.7877538  10.513   8.240  30.669   4.728
  19     -388.7877538  3.5176        -385.2701134  2.4317        -387.7018423   5.974   5.125  39.403   3.680
  13     -387.7018423  4.6118        -383.0900337  5.2661        -388.3561027   6.958   6.087  38.971   3.721

 Number of TS in the path       =     14
 Number of cycles               =     16

 Elapsed time=                               712.20
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            206256 time=         238.81 %= 33.5
 OPTIM> # of energy+gradient+Hessian calls=      3855 time=          18.43 %=  2.6
