
 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 13: 5:31 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -385.8946338     RMS force=    0.8767091115E-06
 OPTIM> Final energy  =    -387.1446599     RMS force=    0.8309702819E-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=     11477.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.56     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 545 RMS= 21.1077 Dev= 0.61% S= 22.84 time= 4.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  11.81

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1178 steps. Energy=    -390.3931829       time=       4.09
 Minus side of path:                    1025 steps. Energy=    -386.8030804       time=       3.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3931829  9.0746         -381.3185752  5.4845         -386.8030804  36.725  24.698   2.102  68.972
        *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      1 steps with      1 missing connections, weight=     22954.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.56     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 805 RMS= 1.8224 Dev= 0.28% S= 23.48 time= 25.28
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.87
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     28504.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.94     4     4       22.27     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 298 RMS= 130.0703 Dev= 42.15% S= 106.24 time= 2.92
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  13.62

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     901 steps. Energy=    -383.3661990       time=       2.17
 Minus side of path:                     938 steps. Energy=    -384.9842396       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3661990 0.24405E-01     -383.3417939  1.6424         -384.9842396  10.601  10.428   3.070  47.233
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.2126 Dev= 0.52% S= 22.63 time= 1.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.88

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     957 steps. Energy=    -385.9119519       time=       3.91
 Minus side of path:                     968 steps. Energy=    -385.8342506       time=       3.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9119519 0.19367         -385.7182845 0.11597         -385.8342506  10.721  10.301   3.667  39.543
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     7388.6    
 decide> The unconnected minima in the chain and their distances are:
     2       19.42     8     7        3.93     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 181 RMS= 39.6037 Dev= 29.13% S= 82.76 time= 1.17
 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=  19.25

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.0242 Dev= 0.09% S= 3.94 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     996 steps. Energy=    -385.9119519       time=       2.46
 Minus side of path:                     948 steps. Energy=    -385.8946338       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9119519 0.32534E-01     -385.8794178 0.15216E-01     -385.8946338   4.108   3.935   1.886  76.886
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     9121.2    
 decide> The unconnected minima in the chain and their distances are:
     2       20.89     7 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 7_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 213 RMS= 25.3554 Dev= 19.41% S= 91.42 time= 1.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        168
 DNEB run yielded 1 true transition state(s) time=  13.16

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1218 steps. Energy=    -387.7418332       time=       3.72
 Minus side of path:                     952 steps. Energy=    -385.9119519       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7418332  2.3319         -385.4099322 0.50202         -385.9119519  23.831  19.743   4.589  31.596
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1632.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78     9 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 116 RMS= 3.8500 Dev= 2.56% S= 19.70 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.76

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     951 steps. Energy=    -385.9239400       time=       2.27
 Minus side of path:                    1236 steps. Energy=    -387.9694160       time=       3.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400  1.8754         -384.0485832  3.9208         -387.9694160  28.653  22.294   3.292  44.051
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3265.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78     9 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 9_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0822 Dev= 4.52% S= 36.89 time= 24.91
 Following    2 images are candidates for TS:    7   15  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         95
 DNEB run yielded 2 true transition state(s) time=  11.52
 isnewts> transition state is the same as number        6 energy=     -384.0485832273
 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:                     961 steps. Energy=    -385.9239400       time=       2.76
 Minus side of path:                    1243 steps. Energy=    -387.9694160       time=       4.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400  1.8754         -384.0485832  3.9208         -387.9694160  28.650  22.289   3.309  43.825
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1248 steps. Energy=    -389.6063178       time=       3.80
 Minus side of path:                    1912 steps. Energy=    -398.1410879       time=      11.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6063178  6.2056         -383.4007384  14.740         -398.1410879  63.225  49.769   3.054  47.472
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     4897.9    
 decide> The unconnected minima in the chain and their distances are:
     2       14.05    10    10       12.85     9 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1481 Dev= 0.56% S= 14.25 time= 0.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.07

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     964 steps. Energy=    -387.1446599       time=       2.49
 Minus side of path:                     922 steps. Energy=    -386.9056522       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1446599  1.4589         -385.6857351  1.2199         -386.9056522  13.355  10.920   2.497  58.060
        Known (#2)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 9_S and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 2.6549 Dev= 2.20% S= 16.88 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   7.67

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     951 steps. Energy=    -387.7418332       time=       3.39
 Minus side of path:                     992 steps. Energy=    -390.3109461       time=       3.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7418332 0.74556E-01     -387.6672768  2.6437         -390.3109461  22.789  21.335   1.902  76.228
        Known (#9)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1819.0    
 decide> The unconnected minima in the chain and their distances are:
    14       12.21     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 1.7421 Dev= 3.15% S= 17.99 time= 0.46
 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=  22.74
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3638.0    
 decide> The unconnected minima in the chain and their distances are:
    14       12.21     9 
 

 tryconnect> 805-iteration DNEB run for minima 9_S and 14_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.1499 Dev= 5.27% S= 31.83 time= 25.59
 Following    2 images are candidates for TS:    9   18  
 Converged to TS (number of iterations):        209
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  21.32
 isnewts> transition state is the same as number        6 energy=     -384.0485832274
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1497 steps. Energy=    -388.1272167       time=       5.68
 Minus side of path:                     955 steps. Energy=    -385.5363080       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167  3.5704         -384.5568310 0.97948         -385.5363080  44.969  43.154   1.943  74.636
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     5729.8    
 decide> The unconnected minima in the chain and their distances are:
    14       11.40    10    10       12.85     9 
 

 tryconnect> 105-iteration DNEB run for minima 10_U and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.1270 Dev= 0.22% S= 11.45 time= 0.45
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     916 steps. Energy=    -386.9056522       time=       2.12
 Minus side of path:                     929 steps. Energy=    -385.9239400       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9056522  1.3189         -385.5867816 0.33716         -385.9239400  11.539  11.402   3.884  37.336
        Known (#14)                                             Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 9_S and 10_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.1228 Dev= 4.92% S= 28.28 time= 25.67
 Following    2 images are candidates for TS:   11   18  
 Converged to TS (number of iterations):        172
 Converged to TS (number of iterations):        198
 DNEB run yielded 2 true transition state(s) time=  32.29
 isnewts> transition state is the same as number       11 energy=     -384.5568310288
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     914 steps. Energy=    -388.5689820       time=       2.43
 Minus side of path:                     910 steps. Energy=    -388.0372097       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5689820  1.1187         -387.4502715 0.58694         -388.0372097   6.070   5.871   2.578  56.249
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1500 steps. Energy=    -388.1272167       time=       7.42
 Minus side of path:                     933 steps. Energy=    -385.5363080       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167  3.5704         -384.5568310 0.97948         -385.5363080  44.974  43.159   1.939  74.782
        Known (#16)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     5514.4    
 decide> The unconnected minima in the chain and their distances are:
    11        1.73    16    16       12.38    18    19       15.34     9 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0349 Dev= 0.68% S= 1.73 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.75

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     847 steps. Energy=    -388.1272167       time=       2.61
 Minus side of path:                     862 steps. Energy=    -387.9694160       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167 0.16290         -387.9643200 0.50960E-02     -387.9694160   1.731   1.728   4.857  29.855
        Known (#16)                                             Known (#11)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 16_F and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.9085 Dev= 4.26% S= 13.91 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.06
 isnewts> transition state is the same as number       13 energy=     -387.4502714570
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     913 steps. Energy=    -388.5689820       time=       3.42
 Minus side of path:                     905 steps. Energy=    -388.0372097       time=       3.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5689820  1.1187         -387.4502715 0.58694         -388.0372097   6.070   5.871   2.577  56.265
        Known (#18)                                             Known (#19)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 9_S and 19_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.4396 Dev= 0.13% S= 15.43 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   5.03

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     911 steps. Energy=    -388.0372097       time=       2.80
 Minus side of path:                     975 steps. Energy=    -387.7418332       time=       3.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0372097  1.4292         -386.6080299  1.1338         -387.7418332  17.841  15.356   3.499  41.443
        Known (#19)                                             Known (#9)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1983.7    
 decide> The unconnected minima in the chain and their distances are:
    16       12.56    19 
 

 tryconnect> 105-iteration DNEB run for minima 16_F and 19_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.7598 Dev= 0.60% S= 13.96 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   4.64

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     914 steps. Energy=    -388.0372097       time=       2.26
 Minus side of path:                     880 steps. Energy=    -389.4532379       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0372097  2.3143         -385.7228626  3.7304         -389.4532379  17.345  14.189   6.740  21.514
        Known (#19)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     90.287    
 decide> The unconnected minima in the chain and their distances are:
    16        4.49    20 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.3048 Dev= 0.26% S= 4.50 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     851 steps. Energy=    -388.1272167       time=       1.97
 Minus side of path:                     880 steps. Energy=    -389.4532379       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167 0.20610         -387.9211179  1.5321         -389.4532379   4.953   4.486   9.339  15.526
        Known (#16)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -385.8946338 0.15216E-01    -385.8794178 0.32534E-01    -385.9119519   4.108   3.935   1.886  76.886
   5     -385.9119519 0.50202        -385.4099322  2.3319        -387.7418332  23.831  19.743   4.589  31.596
  17     -387.7418332  1.1338        -386.6080299  1.4292        -388.0372097  17.841  15.356   3.499  41.443
  18     -388.0372097  2.3143        -385.7228626  3.7304        -389.4532379  17.345  14.189   6.740  21.514
  19     -389.4532379  1.5321        -387.9211179 0.20610        -388.1272167   4.953   4.486   9.339  15.526
  15     -388.1272167 0.16290        -387.9643200 0.50960E-02    -387.9694160   1.731   1.728   4.857  29.855
   6     -387.9694160  3.9208        -384.0485832  1.8754        -385.9239400  28.653  22.294   3.292  44.051
  12     -385.9239400 0.33716        -385.5867816  1.3189        -386.9056522  11.539  11.402   3.884  37.336
   9     -386.9056522  1.2199        -385.6857351  1.4589        -387.1446599  13.355  10.920   2.497  58.060

 Number of TS in the path       =      9
 Number of cycles               =     14

 Elapsed time=                               462.62
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            151944 time=         203.06 %= 43.9
 OPTIM> # of energy+gradient+Hessian calls=      2416 time=          11.66 %=  2.5
