
 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> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/25/2012 at 12:48:52
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 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>  654 Cartesian coordinates will be optimised for  218 AMBER 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


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -448.1322745     RMS force=    0.9323932179E-06
 OPTIM> Final energy  =    -454.8406056     RMS force=    0.9062683484E-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=    0.12202E+07
 decide> The unconnected minima in the chain and their distances are:
     2      106.86     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.2409 Dev= 0.73% S= 119.59 time= 139.13
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  85.39

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    2193 steps. Energy=    -449.4943956       time=      30.44
 Minus side of path:                    1621 steps. Energy=    -454.5209900       time=      21.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4943956  7.1868         -442.3076251  12.213         -454.5209900  79.315  41.443   3.665  59.480
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.17588E+07
 decide> The unconnected minima in the chain and their distances are:
     2      115.90     4     3       58.65     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      25791.53263    
 Double-ended search iterations= 1595 RMS= 6.5476 Dev= 0.71% S= 155.56 time= 274.02
 Following    3 images are candidates for TS:    3    6   12  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):        154
 Converged to TS (number of iterations):        129
 DNEB run yielded 3 true transition state(s) time= 233.14

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1797 steps. Energy=    -452.0572976       time=      21.54
 Minus side of path:                    1319 steps. Energy=    -450.3272836       time=      13.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0572976  18.651         -433.4059381  16.921         -450.3272836  53.271  28.729   2.822  77.250
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     11    12
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    197
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -433.4059381     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1334 steps. Energy=    -449.6226715       time=      14.36
 Minus side of path:                    1265 steps. Energy=    -451.1655883       time=      13.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6226715  3.9008         -445.7219006  5.4437         -451.1655883  22.670  15.891  15.143  14.396
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     11    12
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    197
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     11    12
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    197
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -445.7219006     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1239 steps. Energy=    -452.6747884       time=      13.44
 Minus side of path:                    1212 steps. Energy=    -451.1750435       time=      12.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6747884  3.5437         -449.1310616  2.0440         -451.1750435  13.116   9.142   8.369  26.050
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 1_S and 3_U using 17 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 595 RMS= 0.0293 Dev= 0.58% S= 61.03 time= 76.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  27.78

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1997 steps. Energy=    -449.4943956       time=      32.26
 Minus side of path:                    1339 steps. Energy=    -448.1322745       time=      17.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4943956  1.3749         -448.1195348 0.12740E-01     -448.1322745  59.377  58.653   1.754 124.321
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.11955E+07
 decide> The unconnected minima in the chain and their distances are:
     2       93.94     6     5       71.56     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      238.3990056    
 Double-ended search iterations= 805 RMS= 1.6407 Dev= 0.38% S= 105.39 time= 138.44
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 126.86

 tryconnect> 735-iteration DNEB run for minima 4_S and 5_U using 21 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 735 RMS= 0.0660 Dev= 5.08% S= 102.98 time= 117.10
 Following    6 images are candidates for TS:    1    6   10   12   15   18  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):         75
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        178
 Converged to TS (number of iterations):         82
 DNEB run yielded 4 true transition state(s) time= 509.14

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1326 steps. Energy=    -455.1639081       time=      13.96
 Minus side of path:                    1338 steps. Energy=    -454.8292659       time=      14.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1639081  2.9603         -452.2035668  2.6257         -454.8292659  38.926  26.331  12.142  17.955
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1295 steps. Energy=    -454.8540344       time=      13.62
 Minus side of path:                    1293 steps. Energy=    -458.7770028       time=      13.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.8540344 0.67722         -454.1768171  4.6002         -458.7770028  21.511  20.838   2.027 107.540
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1281 steps. Energy=    -456.3099681       time=      13.26
 Minus side of path:                    1287 steps. Energy=    -454.7253891       time=      13.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.3099681  2.0553         -454.2546814 0.47071         -454.7253891  19.213  16.448   4.172  52.249
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1259 steps. Energy=    -456.0343802       time=      12.79
 Minus side of path:                    1211 steps. Energy=    -452.6596156       time=      12.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0343802  4.3013         -451.7331239 0.92649         -452.6596156  28.720  26.331   8.235  26.473
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=    0.95604E+06
 decide> The unconnected minima in the chain and their distances are:
     2       92.24    13    14       53.63     9    10       25.42     7     8        7.95     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 13_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 807 RMS= 1.7072 Dev= 5.13% S= 176.62 time= 136.76
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):        106
 Converged to TS (number of iterations):        190
 DNEB run yielded 2 true transition state(s) time= 160.48
 tryconnect> Transition state with energy      1480.466976     ignored
 tryconnect> Transition state with energy      1085.423944     ignored

 tryconnect> 560-iteration DNEB run for minima 9_U and 14_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 560 RMS= 0.1491 Dev= 7.22% S= 69.47 time= 67.09
 Following    4 images are candidates for TS:    2    7   10   14  
 Converged to TS (number of iterations):         57
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        137
 Converged to TS (number of iterations):         66
 DNEB run yielded 3 true transition state(s) time= 269.97

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1261 steps. Energy=    -456.3182940       time=      12.83
 Minus side of path:                    1291 steps. Energy=    -458.7770028       time=      13.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.3182940 0.49114         -455.8271518  2.9499         -458.7770028  19.169  17.359   1.506 144.737
        *NEW* (Placed in 15)                                    Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1273 steps. Energy=    -456.3099681       time=      13.09
 Minus side of path:                    1256 steps. Energy=    -456.0376650       time=      12.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.3099681 0.91971         -455.3902540 0.64741         -456.0376650  13.791  13.121   4.305  50.635
        Known (#11)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1267 steps. Energy=    -456.0376650       time=      12.89
 Minus side of path:                    1220 steps. Energy=    -452.9469547       time=      12.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0376650  3.9333         -452.1043390 0.84262         -452.9469547  25.449  24.033   7.116  30.637
        Known (#16)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 7_U and 10_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0573 Dev= 0.60% S= 27.00 time= 12.95
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  27.47

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1304 steps. Energy=    -455.1639081       time=      13.42
 Minus side of path:                    1267 steps. Energy=    -458.6306291       time=      12.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1639081 0.54860         -454.6153099  4.0153         -458.6306291  23.249  19.534   4.561  47.798
        Known (#7)                                              *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0865 Dev= 0.03% S= 7.96 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  20.09

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1261 steps. Energy=    -454.8292659       time=      12.88
 Minus side of path:                    1230 steps. Energy=    -454.5209900       time=      12.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.8292659 0.65524         -454.1740220 0.34697         -454.5209900   8.014   7.947   1.897 114.926
        Known (#8)                                              Known (#4)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      5 missing connections, weight=    0.10606E+07
 decide> The unconnected minima in the chain and their distances are:
     2       95.94    16    12       22.35    13    14        5.83     5     5       54.44     9    10       16.85    18 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 16_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      161.3578309    
 Double-ended search iterations= 885 RMS= 1.7974 Dev= 4.79% S= 116.78 time= 149.20
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):         61
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 160.13

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1265 steps. Energy=    -457.1271173       time=      12.85
 Minus side of path:                    1233 steps. Energy=    -458.2548435       time=      12.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.1271173  2.1800         -454.9471200  3.3077         -458.2548435   9.123   7.225  28.071   7.766
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 12_U and 13_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0367 Dev= 0.11% S= 22.72 time= 9.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  33.82

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1560 steps. Energy=    -455.7448499       time=      17.37
 Minus side of path:                    1257 steps. Energy=    -454.9834193       time=      12.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.7448499 0.96127         -454.7835756 0.19984         -454.9834193  26.948  18.821   1.770 123.170
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6986 Dev= 0.42% S= 5.97 time= 1.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  22.17

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1211 steps. Energy=    -452.6596156       time=      12.13
 Minus side of path:                    1234 steps. Energy=    -453.5899965       time=      12.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6596156 0.85504         -451.8045773  1.7854         -453.5899965   6.461   5.625  14.308  15.236
        Known (#14)                                             *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 5_U and 9_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 560 RMS= 0.1166 Dev= 6.92% S= 71.62 time= 67.08
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         84
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=  85.92
 isnewts> transition state is the same as number       12 energy=     -452.1043389528
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       10 energy=     -455.8271517726
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1261 steps. Energy=    -456.0376650       time=      12.95
 Minus side of path:                    1229 steps. Energy=    -452.9469547       time=      12.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0376650  3.9333         -452.1043390 0.84262         -452.9469547  25.449  24.033   7.115  30.638
        Known (#16)                                             Known (#17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1300 steps. Energy=    -458.7770028       time=      13.40
 Minus side of path:                    1260 steps. Energy=    -456.3182940       time=      12.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.7770028  2.9499         -455.8271518 0.49114         -456.3182940  19.169  17.359   1.506 144.758
        Known (#10)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 10_U and 18_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0260 Dev= 0.12% S= 17.11 time= 6.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  34.64

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1260 steps. Energy=    -458.7770028       time=      12.83
 Minus side of path:                    1246 steps. Energy=    -458.6306291       time=      12.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.7770028 0.31095         -458.4660514 0.16458         -458.6306291  18.278  16.856   8.610  25.318
        Known (#10)                                             Known (#18)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      4 missing connections, weight=    0.70470E+06
 decide> The unconnected minima in the chain and their distances are:
     2       41.15    20    19       78.43    13    14       16.39    21    21       52.92     9 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 20_U using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2224511589    
 Double-ended search iterations= 420 RMS= 0.0506 Dev= 3.82% S= 47.37 time= 37.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  40.49

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1321 steps. Energy=    -456.9408190       time=      13.65
 Minus side of path:                    1248 steps. Energy=    -454.8406056       time=      12.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.9408190  2.3262         -454.6146615 0.22594         -454.8406056  34.394  32.915   2.168 100.572
        *NEW* (Placed in 24)                                    Known (#2)
 Unconnected minimum 24 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 13_U and 19_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.6464 Dev= 3.57% S= 112.96 time= 135.58
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  70.93
 tryconnect> Transition state with energy      1128.901010     ignored

 tryconnect> 140-iteration DNEB run for minima 14_U and 21_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 3.6191 Dev= 0.81% S= 17.84 time= 4.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  41.61

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1245 steps. Energy=    -455.7448499       time=      12.61
 Minus side of path:                    1152 steps. Energy=    -456.0343802       time=      11.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.7448499 0.74195         -455.0028957  1.0315         -456.0343802  18.343  17.417   3.366  64.767
        Known (#21)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 525-iteration DNEB run for minima 9_S and 21_U using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 525 RMS= 0.1564 Dev= 6.66% S= 69.41 time= 58.94
 Following    4 images are candidates for TS:    3    7    9   14  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):        154
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         94
 DNEB run yielded 4 true transition state(s) time= 188.94

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1260 steps. Energy=    -456.0967533       time=      12.80
 Minus side of path:                    1286 steps. Energy=    -456.3182940       time=      13.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0967533  2.2774         -453.8193586  2.4989         -456.3182940  13.863  13.253   4.086  53.351
        *NEW* (Placed in 25)                                    Known (#15)
 Unconnected minimum 25 found its way to S set.

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1362 steps. Energy=    -456.0754196       time=      14.32
 Minus side of path:                    1231 steps. Energy=    -455.2276756       time=      12.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0754196  2.1482         -453.9272481  1.3004         -455.2276756  34.918  33.934   3.858  56.508
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1512 steps. Energy=    -455.9842042       time=      16.67
 Minus side of path:                    1523 steps. Energy=    -456.3099681       time=      16.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9842042  3.5684         -452.4158419  3.8941         -456.3099681  72.565  65.883   1.954 111.547
        *NEW* (Placed in 28)                                    Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1347 steps. Energy=    -455.7448499       time=      14.09
 Minus side of path:                    1287 steps. Energy=    -456.3099681       time=      13.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.7448499  1.3487         -454.3961741  1.9138         -456.3099681  26.760  23.480   3.415  63.827
        Known (#21)                                             Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 28 minima and 26 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      4 missing connections, weight=    0.53028E+06
 decide> The unconnected minima in the chain and their distances are:
    24       28.59    20    20       79.29    13    28        5.49    26    27       20.26     9 
 

 tryconnect> 280-iteration DNEB run for minima 20_U and 24_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0512 Dev= 2.61% S= 32.71 time= 16.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  49.97

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1209 steps. Energy=    -457.7075133       time=      12.18
 Minus side of path:                    1286 steps. Energy=    -458.2548435       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.7075133  1.8103         -455.8972111  2.3576         -458.2548435  33.985  27.973   9.801  22.243
        *NEW* (Placed in 29)                                    Known (#20)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 13_U and 20_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      319.4774681    
 Double-ended search iterations= 831 RMS= 11.0751 Dev= 2.24% S= 104.38 time= 140.03
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.53

 tryconnect> 70-iteration DNEB run for minima 26_U and 28_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0096 Dev= 0.03% S= 5.49 time= 1.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  20.52

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1286 steps. Energy=    -456.0754196       time=      13.17
 Minus side of path:                    1229 steps. Energy=    -455.9842042       time=      12.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0754196 0.94345E-01     -455.9810742 0.31300E-02     -455.9842042   5.699   5.490   2.883  75.616
        Known (#26)                                             Known (#28)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 9_S and 27_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1274 Dev= 1.03% S= 22.18 time= 9.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  35.03
 isnewts> transition state is the same as number       10 energy=     -455.8271517726
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 29 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      3 missing connections, weight=    0.52056E+06
 decide> The unconnected minima in the chain and their distances are:
    24        5.90    29    19       79.95    16    27       21.03    25 
 

 tryconnect> 70-iteration DNEB run for minima 24_F and 29_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3952 Dev= 0.33% S= 6.64 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  20.66

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1228 steps. Energy=    -456.9408190       time=      12.29
 Minus side of path:                    1220 steps. Energy=    -457.7075133       time=      12.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.9408190  2.3431         -454.5977655  3.1097         -457.7075133   6.687   5.902  42.291   5.155
        Known (#24)                                             Known (#29)
 Unconnected minimum 29 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 16_U and 19_F using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Cold fusion diagnosed - step discarded, energy, limit=    -1306820.606        -1000000.000    
 lbfgs> Final DNEB force constant      449.5368804    
 Double-ended search iterations= 394 RMS= 525905807685.0127 Dev= 8.94% S= 144.37 time= 56.81
 Following    3 images are candidates for TS:    7   15   17  
 Converged to TS (number of iterations):        142
 Converged to TS (number of iterations):        106
 Converged to TS (number of iterations):         88
 DNEB run yielded 3 true transition state(s) time= 199.16
 tryconnect> Transition state with energy      1143.643856     ignored
 tryconnect> Transition state with energy     -373.9352929     ignored

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1242 steps. Energy=    -457.5599679       time=      12.50
 Minus side of path:                    1182 steps. Energy=    -456.9754523       time=      11.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.5599679 0.83982         -456.7201467 0.25531         -456.9754523  23.522  22.191   4.212  51.763
        *NEW* (Placed in 30)                                    *NEW* (Placed in 31)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 25_S and 27_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0840 Dev= 0.56% S= 22.12 time= 9.51
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=  42.97
 isnewts> transition state is the same as number       24 energy=     -453.9272480711
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 31 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1396 steps. Energy=    -456.0754196       time=      14.81
 Minus side of path:                    1259 steps. Energy=    -455.2276756       time=      12.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0754196  2.1482         -453.9272481  1.3004         -455.2276756  34.919  33.935   3.853  56.577
        Known (#26)                                             Known (#27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 31 minima and 31 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      4 missing connections, weight=    0.26517E+06
 decide> The unconnected minima in the chain and their distances are:
    19       53.47    30    31       46.68     6     5        1.71    23    26       21.93    25 
 

 tryconnect> 560-iteration DNEB run for minima 19_F and 30_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 560 RMS= 0.4874 Dev= 2.14% S= 75.72 time= 66.21
 Following    1 images are candidates for TS:    9  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 123.75

 tryconnect> 490-iteration DNEB run for minima 6_U and 31_U using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 490 RMS= 0.0806 Dev= 5.71% S= 61.87 time= 51.25
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        120
 Converged to TS (number of iterations):         72
 DNEB run yielded 2 true transition state(s) time= 110.30
 isnewts> transition state is the same as number       12 energy=     -452.1043389530
 tryconnect> Will not repeat search for TS      2 same as TS     12

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1233 steps. Energy=    -449.4267090       time=      12.38
 Minus side of path:                    1613 steps. Energy=    -452.9469547       time=      18.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4267090 0.44819E-02     -449.4222271  3.5247         -452.9469547  33.276  32.879   1.829 119.222
        *NEW* (Placed in 32)                                    Known (#17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 23_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4501 Dev= 1.42% S= 1.84 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  18.62

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1163 steps. Energy=    -453.5899965       time=      11.44
 Minus side of path:                    1195 steps. Energy=    -452.6747884       time=      11.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.5899965  1.0422         -452.5478067 0.12698         -452.6747884   1.868   1.710  56.892   3.832
        Known (#23)                                             Known (#5)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 25_S and 26_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1291 Dev= 0.79% S= 22.85 time= 9.53
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  25.14

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1269 steps. Energy=    -456.0967533       time=      12.95
 Minus side of path:                    1237 steps. Energy=    -455.0342559       time=      12.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0967533  3.1950         -452.9017862  2.1325         -455.0342559  13.510  12.498   2.206  98.813
        Known (#25)                                             *NEW* (Placed in 33)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 33 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      3 missing connections, weight=    0.25250E+06
 decide> The unconnected minima in the chain and their distances are:
    20       54.63    30    31       44.46    32    28       11.66    33 
 

 tryconnect> 560-iteration DNEB run for minima 20_F and 30_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 560 RMS= 0.4429 Dev= 3.49% S= 76.81 time= 66.23
 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= 124.43

 tryconnect> 455-iteration DNEB run for minima 31_U and 32_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0520 Dev= 2.45% S= 55.42 time= 44.20
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  54.62
 isnewts> transition state is the same as number       12 energy=     -452.1043389535
 tryconnect> Will not repeat search for TS      1 same as TS     12

 tryconnect> 105-iteration DNEB run for minima 28_U and 33_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2431 Dev= 0.08% S= 11.71 time= 2.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.05

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1237 steps. Energy=    -455.0342559       time=      12.46
 Minus side of path:                    1317 steps. Energy=    -456.0754196       time=      13.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.0342559 0.16264E-01     -455.0179924  1.0574         -456.0754196  13.335  12.664   1.923 113.364
        Known (#33)                                             Known (#26)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 33 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=    0.31855E+06
 decide> The unconnected minima in the chain and their distances are:
    29       59.70    30    31       47.29    21 
 

 tryconnect> 595-iteration DNEB run for minima 29_F and 30_U using 17 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 595 RMS= 0.7847 Dev= 1.67% S= 82.02 time= 74.61
 Following    2 images are candidates for TS:    9   11  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):        133
 DNEB run yielded 2 true transition state(s) time= 106.48
 tryconnect> Transition state with energy      1318.795062     ignored
 tryconnect> Transition state with energy      1325.117348     ignored

 tryconnect> 490-iteration DNEB run for minima 21_S and 31_U using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 490 RMS= 0.0865 Dev= 0.95% S= 51.07 time= 51.25
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  55.53

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1241 steps. Energy=    -453.1029183       time=      12.48
 Minus side of path:                    1710 steps. Energy=    -456.3099681       time=      19.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1029183 0.42486E-01     -453.0604323  3.2495         -456.3099681  31.827  28.307   2.529  86.216
        *NEW* (Placed in 34)                                    Known (#11)
 Unconnected minimum 34 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 34 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      2 missing connections, weight=    0.28398E+06
 decide> The unconnected minima in the chain and their distances are:
    19       60.49    31    31       39.72    34 
 

 tryconnect> 630-iteration DNEB run for minima 19_F and 31_U using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3164.734564    
 Double-ended search iterations= 938 RMS= 15.0563 Dev= 1.48% S= 94.45 time= 124.78
 Following    2 images are candidates for TS:    7   14  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        176
 DNEB run yielded 1 true transition state(s) time= 204.00

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1202 steps. Energy=    -460.9713728       time=      11.95
 Minus side of path:                    1306 steps. Energy=    -458.4980531       time=      13.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.9713728  5.6367         -455.3346342  3.1634         -458.4980531  58.787  48.737   3.295  66.168
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 31_U and 34_S using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0876 Dev= 1.06% S= 41.13 time= 31.66
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  42.23

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1302 steps. Energy=    -454.5596017       time=      13.38
 Minus side of path:                    1625 steps. Energy=    -456.3099681       time=      18.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5596017  1.5048         -453.0547797  3.2552         -456.3099681  43.233  34.183   3.407  63.986
        *NEW* (Placed in 37)                                    Known (#11)
 Unconnected minimum 37 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 37 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      2 missing connections, weight=    0.29240E+06
 decide> The unconnected minima in the chain and their distances are:
    19       59.69    36    35       43.05    34 
 

 tryconnect> 595-iteration DNEB run for minima 19_F and 36_U using 17 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 2176 RMS= 136.6694 Dev= 5.75% S= 68.84 time= 275.11
 Following    2 images are candidates for TS:    5   14  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time= 150.87
 tryconnect> Transition state with energy      2460.062543     ignored

 tryconnect> 420-iteration DNEB run for minima 34_S and 35_U using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0616 Dev= 3.39% S= 47.26 time= 37.64
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  64.38
 isnewts> transition state is the same as number       36 energy=     -453.0604322600
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 39 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1724 steps. Energy=    -456.3099681       time=      20.12
 Minus side of path:                    1291 steps. Energy=    -453.1029184       time=      13.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.3099681  3.2495         -453.0604323 0.42486E-01     -453.1029184  31.827  28.308   2.531  86.128
        Known (#11)                                             Known (#34)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 37 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=    0.31068E+06
 decide> The unconnected minima in the chain and their distances are:
    24       60.86    30    30       44.02    34 
 

 tryconnect> 630-iteration DNEB run for minima 24_F and 30_U using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 630 RMS= 0.6529 Dev= 2.41% S= 84.32 time= 83.00
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=  55.91
 tryconnect> Transition state with energy      1325.117348     ignored

 tryconnect> 455-iteration DNEB run for minima 30_U and 34_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0479 Dev= 2.17% S= 46.98 time= 44.16
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  51.82
 isnewts> transition state is the same as number       38 energy=     -453.0547796636
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 40 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1295 steps. Energy=    -454.5596017       time=      13.26
 Minus side of path:                    1622 steps. Energy=    -456.3099681       time=      18.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5596017  1.5048         -453.0547797  3.2552         -456.3099681  43.235  34.182   3.420  63.751
        Known (#37)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 37 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      2 missing connections, weight=    0.31591E+06
 decide> The unconnected minima in the chain and their distances are:
    20       60.79    36    35       45.03    32 
 

 tryconnect> 630-iteration DNEB run for minima 20_F and 36_U using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 3384 RMS= 33.6222 Dev= 5.07% S= 88.63 time= 452.87
 Following    2 images are candidates for TS:    5   14  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):        131
 DNEB run yielded 2 true transition state(s) time= 119.73
 tryconnect> Transition state with energy      1473.301011     ignored

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1210 steps. Energy=    -458.4228477       time=      12.06
 Minus side of path:                    1147 steps. Energy=    -457.5740411       time=      11.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.4228477  1.0013         -457.4215425 0.15250         -457.5740411   1.728   1.572  68.369   3.189
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 32_S and 35_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.1757 Dev= 3.61% S= 59.77 time= 44.15
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         87
 Converged to TS (number of iterations):        100
 DNEB run yielded 2 true transition state(s) time= 109.21
 isnewts> transition state is the same as number       12 energy=     -452.1043389528
 tryconnect> Will not repeat search for TS      1 same as TS     12

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                    1470 steps. Energy=    -454.5596017       time=      15.90
 Minus side of path:                    1443 steps. Energy=    -456.3099681       time=      15.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5596017  1.7028         -452.8567979  3.4532         -456.3099681  53.944  34.239   3.391  64.286
        Known (#37)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 39 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      3 missing connections, weight=    0.34143E+06
 decide> The unconnected minima in the chain and their distances are:
    20       61.53    31    31       24.74    35    35       45.37    21 
 

 tryconnect> 630-iteration DNEB run for minima 20_F and 31_U using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      29.25260720    
 Double-ended search iterations= 6301 RMS= 0.1788 Dev= 4.84% S= 273.23 time= 841.53
 Following    2 images are candidates for TS:    7   14  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 246.31

 tryconnect> 245-iteration DNEB run for minima 31_U and 35_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0659 Dev= 0.19% S= 26.37 time= 12.89
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=  35.20

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                    1166 steps. Energy=    -461.0259255       time=      11.46
 Minus side of path:                    1179 steps. Energy=    -456.9754523       time=      11.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.0259255  4.3251         -456.7008242 0.27463         -456.9754523  28.512  23.946   3.414  63.849
        *NEW* (Placed in 40)                                    Known (#31)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 21_S and 35_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 455 RMS= 0.0510 Dev= 1.48% S= 49.68 time= 44.18
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  85.06

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                    1255 steps. Energy=    -453.1029184       time=      12.68
 Minus side of path:                    1214 steps. Energy=    -454.2430320       time=      12.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1029184 0.21606         -452.8868567  1.3562         -454.2430320  25.124  23.537   4.925  44.265
        Known (#34)                                             *NEW* (Placed in 41)
 Unconnected minimum 41 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 41 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      2 missing connections, weight=    0.29471E+06
 decide> The unconnected minima in the chain and their distances are:
    19       64.73    40    31       28.63    41 
 

 tryconnect> 665-iteration DNEB run for minima 19_F and 40_U using 19 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1252.392932    
 Double-ended search iterations= 827 RMS= 114.5103 Dev= 4.63% S= 78.23 time= 116.65
 Following    4 images are candidates for TS:    6   10   14   17  
 Converged to TS (number of iterations):        111
 Converged to TS (number of iterations):        247
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 420.27

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                    1229 steps. Energy=    -459.3236766       time=      12.33
 Minus side of path:                    1213 steps. Energy=    -458.6229987       time=      12.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.3236766  5.0254         -454.2982869  4.3247         -458.6229987  20.261  16.070   2.701  80.719
        *NEW* (Placed in 42)                                    *NEW* (Placed in 43)
 Connection established between members of the U set.

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                    1175 steps. Energy=    -454.9381004       time=      11.57
 Minus side of path:                    1280 steps. Energy=    -457.2167948       time=      13.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9381004 0.39999E-02     -454.9341005  2.2827         -457.2167948  13.025  12.928   6.388  34.124
        *NEW* (Placed in 44)                                    *NEW* (Placed in 45)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 31_U and 41_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0315 Dev= 0.26% S= 29.45 time= 16.77
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  44.96

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                    1311 steps. Energy=    -459.5687629       time=      13.51
 Minus side of path:                    1223 steps. Energy=    -454.2430320       time=      12.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.5687629  6.0489         -453.5198168 0.72322         -454.2430320  33.418  28.951   2.665  81.808
        *NEW* (Placed in 46)                                    Known (#41)
 Unconnected minimum 46 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 46 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     26 steps with      5 missing connections, weight=    0.15720E+06
 decide> The unconnected minima in the chain and their distances are:
    19       43.96    43    42       34.69    44    44       30.53    36    35        7.43    40    40       11.69    46 
 

 tryconnect> 455-iteration DNEB run for minima 19_F and 43_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 665 RMS= 20084753.3112 Dev= 13.85% S= 158.96 time= 64.05
 Following    4 images are candidates for TS:    1    5    8   11  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):        127
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):         72
 DNEB run yielded 4 true transition state(s) time= 255.47
 tryconnect> Transition state with energy     -373.3116783     ignored
 tryconnect> Transition state with energy     -354.9093427     ignored
 tryconnect> Transition state with energy     -378.4626922     ignored

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                    1224 steps. Energy=    -457.1271173       time=      12.27
 Minus side of path:                    1201 steps. Energy=    -456.2763261       time=      11.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.1271173  1.0250         -456.1020965 0.17423         -456.2763261   2.832   2.743   8.360  26.076
        Known (#19)                                             *NEW* (Placed in 47)
 Unconnected minimum 47 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 42_U and 44_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0501 Dev= 2.42% S= 40.32 time= 25.83
 Following    2 images are candidates for TS:    3    9  
 Converged to TS (number of iterations):         68
 Converged to TS (number of iterations):         67
 DNEB run yielded 2 true transition state(s) time=  82.24
 isnewts> transition state is the same as number       46 energy=     -454.9341005095
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                    1421 steps. Energy=    -459.2970983       time=      15.16
 Minus side of path:                    1183 steps. Energy=    -457.7974554       time=      11.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.2970983  1.5031         -457.7940209 0.34346E-02     -457.7974554  26.409  26.120   2.869  75.981
        *NEW* (Placed in 48)                                    *NEW* (Placed in 49)
 Connection established between members of the U set.

 >>>>>  Path run for ts 50 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1164 steps. Energy=    -454.9381004       time=      11.41
 Minus side of path:                    1245 steps. Energy=    -457.2167948       time=      12.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9381004 0.39999E-02     -454.9341005  2.2827         -457.2167948  13.025  12.928   6.393  34.100
        Known (#44)                                             Known (#45)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 36_U and 44_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.0532 Dev= 0.77% S= 32.64 time= 21.26
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=  38.24

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1089 steps. Energy=    -458.5573194       time=      10.45
 Minus side of path:                    1111 steps. Energy=    -457.5116798       time=      10.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.5573194  1.3198         -457.2375121 0.27417         -457.5116798   8.480   7.842   3.468  62.856
        *NEW* (Placed in 50)                                    *NEW* (Placed in 51)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 35_U and 40_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1401 Dev= 0.24% S= 7.68 time= 1.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  19.38

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                    1087 steps. Energy=    -460.9713728       time=      10.43
 Minus side of path:                    1019 steps. Energy=    -461.0259255       time=       9.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.9713728 0.53675         -460.4346196 0.59131         -461.0259255   7.709   7.428  20.199  10.793
        Known (#35)                                             Known (#40)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 40_U and 46_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1621 Dev= 0.11% S= 11.87 time= 2.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  24.17

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                    1037 steps. Energy=    -459.5687629       time=       9.77
 Minus side of path:                    1137 steps. Energy=    -461.0259255       time=      11.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.5687629 0.26218E-03     -459.5685007  1.4574         -461.0259255  11.814  11.688  14.516  15.018
        Known (#46)                                             Known (#40)
 Unconnected minimum 40 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 51 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      5 missing connections, weight=    0.13728E+06
 decide> The unconnected minima in the chain and their distances are:
    47       43.76    43    42       10.66    49    49       29.18    44    44       29.99    50    50        7.79    36 
 

 tryconnect> 455-iteration DNEB run for minima 43_U and 47_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 1951 RMS= 5.3177 Dev= 1.62% S= 97.56 time= 188.84
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        138
 Converged to TS (number of iterations):        108
 DNEB run yielded 2 true transition state(s) time= 154.58

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                    1065 steps. Energy=    -451.7345057       time=      10.15
 Minus side of path:                    1159 steps. Energy=    -451.7345057       time=      11.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7345057  2.5555         -449.1790151  2.5555         -451.7345057   4.051   3.071  72.584   3.003
check_chirality> ERROR -- inverted chiral carbon detected in residue      9
check_chirality> ERROR -- inverted chiral carbon detected in residue      9
 connect> Chirality inversion detected in at least one of the carbon centres, rejecting

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                    1144 steps. Energy=    -463.7954753       time=      11.21
 Minus side of path:                    1053 steps. Energy=    -464.7422404       time=       9.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -463.7954753 0.93273E-01     -463.7022020  1.0400         -464.7422404   1.688   1.597  44.559   4.892
        *NEW* (Placed in 52)                                    *NEW* (Placed in 53)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 42_U and 49_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1167 Dev= 0.08% S= 11.11 time= 2.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  46.82
 isnewts> transition state is the same as number       49 energy=     -457.7940208523
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 56 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1451 steps. Energy=    -459.2970983       time=      15.59
 Minus side of path:                    1190 steps. Energy=    -457.7974554       time=      11.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.2970983  1.5031         -457.7940209 0.34346E-02     -457.7974554  26.410  26.121   2.860  76.229
        Known (#48)                                             Known (#49)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 44_U and 49_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1151 Dev= 1.74% S= 30.57 time= 16.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.33

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                    1558 steps. Energy=    -457.2167948       time=      17.28
 Minus side of path:                    1254 steps. Energy=    -457.5728612       time=      12.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.2167948  2.4529         -454.7638804  2.8090         -457.5728612  19.623  17.044   4.756  45.840
        Known (#45)                                             *NEW* (Placed in 54)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 44_U and 50_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 280 RMS= 0.0363 Dev= 0.35% S= 31.15 time= 16.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  46.86
 isnewts> transition state is the same as number       51 energy=     -457.2375121157
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 58 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1118 steps. Energy=    -457.5116798       time=      10.83
 Minus side of path:                    1101 steps. Energy=    -458.5573194       time=      10.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.5116798 0.27417         -457.2375121  1.3198         -458.5573194   8.480   7.842   3.468  62.865
        Known (#51)                                             Known (#50)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 36_S and 50_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1089 Dev= 0.34% S= 8.08 time= 1.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  18.35

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                    1125 steps. Energy=    -458.4980531       time=      10.92
 Minus side of path:                    1053 steps. Energy=    -458.5573194       time=      10.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.4980531 0.56028         -457.9377769 0.61954         -458.5573194   8.121   7.786  20.367  10.704
        Known (#36)                                             Known (#50)
 Unconnected minimum 50 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 54 minima and 59 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      4 missing connections, weight=    0.13940E+06
 decide> The unconnected minima in the chain and their distances are:
    20       45.20    43    42       10.66    49    49       25.20    54    45       30.59    50 
 

 tryconnect> 455-iteration DNEB run for minima 20_F and 43_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 847 RMS= 108066329.6491 Dev= 1.85% S= 138.80 time= 81.28
 Following    3 images are candidates for TS:    2    4    8  
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         94
 Converged to TS (number of iterations):        122
 DNEB run yielded 3 true transition state(s) time= 189.57
 tryconnect> Transition state with energy     -389.5204577     ignored
 tryconnect> Transition state with energy     -396.0566758     ignored
 tryconnect> Transition state with energy     -388.9681420     ignored

 tryconnect> 805-iteration DNEB run for minima 42_U and 49_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.1246 Dev= 9.85% S= 15.10 time= 137.90
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=  33.50
 isnewts> transition state is the same as number       49 energy=     -457.7940208507
 tryconnect> Will not repeat search for TS      1 same as TS     49

 tryconnect> 245-iteration DNEB run for minima 49_U and 54_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0247 Dev= 0.48% S= 25.80 time= 12.87
 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= 123.51

 tryconnect> 315-iteration DNEB run for minima 45_U and 50_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 315 RMS= 0.0783 Dev= 1.99% S= 33.89 time= 21.28
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  48.45

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                    1339 steps. Energy=    -454.9381004       time=      13.88
 Minus side of path:                    1258 steps. Energy=    -458.5573194       time=      12.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9381004  1.7800         -453.1580580  5.3993         -458.5573194  40.097  30.031   2.051 106.270
        Known (#44)                                             Known (#50)
 Unconnected minimum 44 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 54 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      1 missing connections, weight=    0.12824E+06
 decide> The unconnected minima in the chain and their distances are:
    19       50.43    54 
 

 tryconnect> 525-iteration DNEB run for minima 19_F and 54_S using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      768.8606195    
 Double-ended search iterations= 862 RMS= 188.2163 Dev= 10.83% S= 54.41 time= 95.69
 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= 126.97
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 54 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=    0.13006E+06
 decide> The unconnected minima in the chain and their distances are:
    47       50.67    54 
 

 tryconnect> 525-iteration DNEB run for minima 47_F and 54_S using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1678.326308    
 Double-ended search iterations= 717 RMS= 192.0685 Dev= 11.19% S= 57.70 time= 79.80
 Following    2 images are candidates for TS:    5    8  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time= 183.23

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                    1317 steps. Energy=    -462.1806306       time=      13.61
 Minus side of path:                    1122 steps. Energy=    -458.9775337       time=      10.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -462.1806306  6.3474         -455.8332597  3.1443         -458.9775337  24.777  22.627   2.182  99.910
        *NEW* (Placed in 55)                                    *NEW* (Placed in 56)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 56 minima and 61 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     30 steps with      3 missing connections, weight=    0.13713E+06
 decide> The unconnected minima in the chain and their distances are:
    20       28.56    38    39       43.94    43    42       30.71    54 
 

 tryconnect> 280-iteration DNEB run for minima 20_F and 38_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0730 Dev= 0.57% S= 29.87 time= 16.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  36.98

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                    1215 steps. Energy=    -458.2548435       time=      12.13
 Minus side of path:                    1199 steps. Energy=    -457.7999777       time=      11.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.2548435 0.88667         -457.3681757 0.43180         -457.7999777   8.548   8.113  19.925  10.941
        Known (#20)                                             *NEW* (Placed in 57)
 Unconnected minimum 57 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 39_U and 43_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 878 RMS= 3570507.4523 Dev= 2.14% S= 160.15 time= 84.86
 Following    5 images are candidates for TS:    2    5    7   10   12  
 Converged to TS (number of iterations):        226
 Converged to TS (number of iterations):        136
 Converged to TS (number of iterations):        132
 Converged to TS (number of iterations):        126
 Converged to TS (number of iterations):        149
 DNEB run yielded 5 true transition state(s) time= 430.39
 tryconnect> Transition state with energy     -370.6045968     ignored
 tryconnect> Transition state with energy     -354.9933100     ignored
 tryconnect> Transition state with energy     -376.2163916     ignored

 >>>>>  Path run for ts 63 ...
 Plus  side of path:                    1201 steps. Energy=    -454.7344911       time=      11.92
 Minus side of path:                    1152 steps. Energy=    -454.0566472       time=      11.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.7344911 0.98941         -453.7450852 0.31156         -454.0566472  20.754  17.018   2.427  89.833
        *NEW* (Placed in 58)                                    *NEW* (Placed in 59)
 Connection established between members of the U set.

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                    1268 steps. Energy=    -454.3962633       time=      12.89
 Minus side of path:                    1404 steps. Energy=    -458.5993231       time=      14.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.3962633 0.90200         -453.4942683  5.1051         -458.5993231  32.284  28.521   5.642  38.640
        *NEW* (Placed in 60)                                    *NEW* (Placed in 61)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 42_U and 54_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0321 Dev= 2.53% S= 35.08 time= 21.06
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        106
 Converged to TS (number of iterations):        110
 DNEB run yielded 2 true transition state(s) time= 109.48
 isnewts> transition state is the same as number       49 energy=     -457.7940208512
 tryconnect> Will not repeat search for TS      1 same as TS     49

 >>>>>  Path run for ts 65 ...
 Plus  side of path:                    1504 steps. Energy=    -460.7954002       time=      16.43
 Minus side of path:                    1857 steps. Energy=    -459.8927821       time=      22.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.7954002  4.1229         -456.6724893  3.2203         -459.8927821  46.595  32.684   5.741  37.972
        *NEW* (Placed in 62)                                    *NEW* (Placed in 63)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 63 minima and 65 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     31 steps with      4 missing connections, weight=    0.10009E+06
 decide> The unconnected minima in the chain and their distances are:
    19       43.18    61    61       14.55    43    42       19.66    63    62       20.73    45 
 

 tryconnect> 420-iteration DNEB run for minima 19_F and 61_U using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 560 RMS= 214867.5652 Dev= 17.91% S= 197.53 time= 49.71
 Following    4 images are candidates for TS:    4    7    9   11  
 Converged to TS (number of iterations):        160
 Converged to TS (number of iterations):        131
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         90
 DNEB run yielded 4 true transition state(s) time= 300.00
 tryconnect> Transition state with energy     -385.6809629     ignored
 tryconnect> Transition state with energy     -380.3816045     ignored
 tryconnect> Transition state with energy     -353.5883744     ignored

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                    1764 steps. Energy=    -439.0557196       time=      20.79
 Minus side of path:                    1913 steps. Energy=    -446.0788266       time=      23.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -439.0557196  8.6518         -430.4039484  15.675         -446.0788266  61.163  42.486   2.725  79.989
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     11    12
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    197
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     11    12
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    197
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -430.4039484     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 tryconnect> 140-iteration DNEB run for minima 43_U and 61_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1073 Dev= 0.32% S= 15.21 time= 4.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  24.98

 >>>>>  Path run for ts 67 ...
 Plus  side of path:                    1185 steps. Energy=    -459.1505192       time=      11.71
 Minus side of path:                    1211 steps. Energy=    -458.5993231       time=      12.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.1505192  3.8806         -455.2698834  3.3294         -458.5993231  13.455  11.919  24.322   8.963
        *NEW* (Placed in 64)                                    Known (#61)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 42_U and 63_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6968 Dev= 0.04% S= 19.97 time= 6.60
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  32.53

 >>>>>  Path run for ts 68 ...
 Plus  side of path:                    1179 steps. Energy=    -459.3236766       time=      11.62
 Minus side of path:                    1241 steps. Energy=    -459.4735527       time=      12.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.3236766 0.66026         -458.6634160 0.81014         -459.4735527  21.487  18.910   2.030 107.399
        Known (#42)                                             *NEW* (Placed in 65)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 45_S and 62_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.3812 Dev= 1.11% S= 23.86 time= 9.21
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  31.44

 >>>>>  Path run for ts 69 ...
 Plus  side of path:                    1190 steps. Energy=    -460.7954002       time=      11.79
 Minus side of path:                    1196 steps. Energy=    -459.7272774       time=      11.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.7954002  2.2571         -458.5383106  1.1890         -459.7272774  27.816  18.063  13.533  16.109
        Known (#62)                                             *NEW* (Placed in 66)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 66 minima and 69 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      4 missing connections, weight=     83744.    
 decide> The unconnected minima in the chain and their distances are:
    19       42.40    64    64       15.33    43    65       13.33    63    66       11.62    45 
 

 tryconnect> 420-iteration DNEB run for minima 19_F and 64_U using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 1735 RMS= 4.4181 Dev= 1.68% S= 156.20 time= 155.17
 Following    2 images are candidates for TS:    5   11  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time= 183.58

 >>>>>  Path run for ts 70 ...
 Plus  side of path:                    1140 steps. Energy=    -451.5509647       time=      11.13
 Minus side of path:                    1160 steps. Energy=    -452.4287012       time=      11.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5509647  3.2100         -448.3409825  4.0877         -452.4287012   9.404   7.656  28.423   7.670
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -448.3409825     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 tryconnect> 140-iteration DNEB run for minima 43_U and 64_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0598 Dev= 0.03% S= 15.40 time= 4.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  31.40

 >>>>>  Path run for ts 71 ...
 Plus  side of path:                    1123 steps. Energy=    -458.6229987       time=      10.88
 Minus side of path:                    1196 steps. Energy=    -459.1505192       time=      11.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.6229987 0.24974E-01     -458.5980244 0.55249         -459.1505192  15.914  15.329   2.485  87.711
        Known (#43)                                             Known (#64)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 63_U and 65_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0882 Dev= 0.11% S= 13.37 time= 4.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  25.63

 >>>>>  Path run for ts 72 ...
 Plus  side of path:                    1227 steps. Energy=    -459.4735527       time=      12.30
 Minus side of path:                    1162 steps. Energy=    -459.8927821       time=      11.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.4735527 0.29301         -459.1805388 0.71224         -459.8927821  14.093  13.338   2.330  93.574
        Known (#65)                                             Known (#63)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 45_S and 66_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0626 Dev= 0.15% S= 11.84 time= 2.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  19.28

 >>>>>  Path run for ts 73 ...
 Plus  side of path:                    1147 steps. Energy=    -457.2167948       time=      11.20
 Minus side of path:                    1217 steps. Energy=    -459.7272774       time=      12.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.2167948 0.18857         -457.0282229  2.6991         -459.7272774  12.182  11.625  15.901  13.710
        Known (#45)                                             Known (#66)
 Unconnected minimum 66 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 66 minima and 73 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      1 missing connections, weight=     77961.    
 decide> The unconnected minima in the chain and their distances are:
    47       42.72    64 
 

 tryconnect> 420-iteration DNEB run for minima 47_F and 64_S using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 646 RMS= 22669981.2313 Dev= 10.20% S= 166.73 time= 57.29
 Following    3 images are candidates for TS:    4    7   10  
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):        132
 Converged to TS (number of iterations):         98
 DNEB run yielded 3 true transition state(s) time= 205.79
 tryconnect> Transition state with energy     -395.6932067     ignored
 tryconnect> Transition state with energy     -395.7243866     ignored
 tryconnect> Transition state with energy     -380.8893144     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 66 minima and 73 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with      1 missing connections, weight=     81549.    
 decide> The unconnected minima in the chain and their distances are:
    47       43.36    61 
 

 tryconnect> 455-iteration DNEB run for minima 47_F and 61_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 1688 RMS= 1.0080 Dev= 4.39% S= 247.63 time= 163.86
 Following    3 images are candidates for TS:    7    9   12  
 Converged to TS (number of iterations):        138
 Converged to TS (number of iterations):        172
 Converged to TS (number of iterations):         95
 DNEB run yielded 3 true transition state(s) time= 227.71

 >>>>>  Path run for ts 74 ...
 Plus  side of path:                    1247 steps. Energy=    -443.0428638       time=      12.60
 Minus side of path:                    1391 steps. Energy=    -445.9233908       time=      14.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.0428638  9.7002         -433.3426938  12.581         -445.9233908  45.422  18.592   2.868  76.008
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      8     9
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    135
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      8     9
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    135
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -433.3426938     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 75 ...
 Plus  side of path:                    1214 steps. Energy=    -448.1629790       time=      12.12
 Minus side of path:                    1206 steps. Energy=    -448.4127726       time=      12.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1629790  3.6473         -444.5156605  3.8971         -448.4127726  10.178   8.396  28.286   7.707
check_chirality> ERROR -- inverted chiral carbon detected in residue      8
check_chirality> ERROR -- inverted chiral carbon detected in residue      8
 connect> Chirality inversion detected in at least one of the carbon centres, rejecting

 >>>>>  Path run for ts 76 ...
 Plus  side of path:                    1183 steps. Energy=    -457.1140364       time=      11.70
 Minus side of path:                    1204 steps. Energy=    -458.6695176       time=      11.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.1140364  4.7126         -452.4013994  6.2681         -458.6695176   9.129   6.732  34.852   6.255
        *NEW* (Placed in 67)                                    *NEW* (Placed in 68)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 68 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     32 steps with      1 missing connections, weight=     83516.    
 decide> The unconnected minima in the chain and their distances are:
    20       43.71    64 
 

 tryconnect> 455-iteration DNEB run for minima 20_F and 64_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 843 RMS= 113329722.3533 Dev= 4.08% S= 139.24 time= 81.42
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):        109
 Converged to TS (number of iterations):        124
 DNEB run yielded 2 true transition state(s) time= 168.29
 tryconnect> Transition state with energy     -366.7602802     ignored
 tryconnect> Transition state with energy     -389.6873754     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 68 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      1 missing connections, weight=     87349.    
 decide> The unconnected minima in the chain and their distances are:
    20       44.37    61 
 

 tryconnect> 455-iteration DNEB run for minima 20_F and 61_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 557 RMS= 844372.7697 Dev= 10.82% S= 191.51 time= 53.70
 Following    4 images are candidates for TS:    5    7    9   13  
 Converged to TS (number of iterations):        143
 Converged to TS (number of iterations):        170
 Converged to TS (number of iterations):        124
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 3 true transition state(s) time= 434.88
 tryconnect> Transition state with energy     -388.7664560     ignored
 tryconnect> Transition state with energy     -390.0450911     ignored

 >>>>>  Path run for ts 77 ...
 Plus  side of path:                    1217 steps. Energy=    -452.6647110       time=      12.18
 Minus side of path:                    1352 steps. Energy=    -455.7901722       time=      14.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6647110  3.7760         -448.8887582  6.9014         -455.7901722  26.110  12.937   4.273  51.020
        *NEW* (Placed in 69)                                    *NEW* (Placed in 70)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 70 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      1 missing connections, weight=     89395.    
 decide> The unconnected minima in the chain and their distances are:
    57       44.71    64 
 

 tryconnect> 455-iteration DNEB run for minima 57_F and 64_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 1645 RMS= 32.8657 Dev= 0.15% S= 48.02 time= 159.88
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  70.01
 tryconnect> Transition state with energy     -387.6886070     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 70 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      1 missing connections, weight=     93605.    
 decide> The unconnected minima in the chain and their distances are:
    57       45.40    61 
 

 tryconnect> 455-iteration DNEB run for minima 57_F and 61_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 650 RMS= 1749615.4341 Dev= 9.52% S= 170.21 time= 63.15
 Following    4 images are candidates for TS:    3    8   10   12  
 Converged to TS (number of iterations):        140
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 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        123
 Converged to TS (number of iterations):        108
 DNEB run yielded 3 true transition state(s) time= 803.96
 tryconnect> Transition state with energy     -386.4877742     ignored
 tryconnect> Transition state with energy     -349.6315311     ignored
 tryconnect> Transition state with energy     -386.1258982     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 70 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with      1 missing connections, weight=     95965.    
 decide> The unconnected minima in the chain and their distances are:
    19       45.78    60 
 

 tryconnect> 455-iteration DNEB run for minima 19_F and 60_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 603 RMS= 1237436.0229 Dev= 10.84% S= 183.11 time= 58.23
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):        118
 Converged to TS (number of iterations):        114
 DNEB run yielded 2 true transition state(s) time= 177.01
 tryconnect> Transition state with energy     -396.0563273     ignored
 tryconnect> Transition state with energy     -386.1529180     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 70 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     36 steps with      1 missing connections, weight=     97999.    
 decide> The unconnected minima in the chain and their distances are:
    47       46.10    60 
 

 tryconnect> 455-iteration DNEB run for minima 47_F and 60_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 1642 RMS= 1.2522 Dev= 5.58% S= 219.07 time= 159.20
 Following    2 images are candidates for TS:    7   11  
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):        222
 DNEB run yielded 2 true transition state(s) time= 171.02
 tryconnect> Transition state with energy     -369.1314123     ignored

 >>>>>  Path run for ts 78 ...
 Plus  side of path:                    1116 steps. Energy=    -452.8089364       time=      10.80
 Minus side of path:                    1148 steps. Energy=    -458.1491208       time=      11.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8089364 0.96914E-01     -452.7120219  5.4371         -458.1491208   8.577   7.176  11.112  19.618
        *NEW* (Placed in 71)                                    *NEW* (Placed in 72)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 72 minima and 78 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     32 steps with      1 missing connections, weight=     99256.    
 decide> The unconnected minima in the chain and their distances are:
    57       46.30    43 
 

 tryconnect> 455-iteration DNEB run for minima 43_S and 57_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 1529 RMS= 572.9423 Dev= 0.05% S= 47.16 time= 147.67
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  69.18

 >>>>>  Path run for ts 79 ...
 Plus  side of path:                    1228 steps. Energy=    -460.7251585       time=      12.32
 Minus side of path:                    1177 steps. Energy=    -460.8583116       time=      11.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.7251585  4.1913         -456.5338130  4.3245         -460.8583116  15.079  11.972   5.244  41.568
        *NEW* (Placed in 73)                                    *NEW* (Placed in 74)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 74 minima and 79 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      2 missing connections, weight=     96771.    
 decide> The unconnected minima in the chain and their distances are:
    47       45.61    73    73       12.41    43 
 

 tryconnect> 455-iteration DNEB run for minima 47_F and 73_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      161.3578309    
 Double-ended search iterations= 4551 RMS= 0.1091 Dev= 4.85% S= 234.34 time= 439.54
 Following    3 images are candidates for TS:    6    8   11  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        215
 Converged to TS (number of iterations):        133
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 286.92
 tryconnect> Transition state with energy      2788.524609     ignored
 tryconnect> Transition state with energy      1214.192582     ignored

 tryconnect> 105-iteration DNEB run for minima 43_S and 73_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.1919 Dev= 0.34% S= 13.27 time= 2.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=  30.19

 >>>>>  Path run for ts 80 ...
 Plus  side of path:                    1176 steps. Energy=    -461.1167460       time=      11.60
 Minus side of path:                    1201 steps. Energy=    -460.6994956       time=      11.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.1167460  4.4159         -456.7008020  3.9987         -460.6994956   7.713   6.466  22.050   9.887
        *NEW* (Placed in 75)                                    *NEW* (Placed in 76)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 76 minima and 80 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with      2 missing connections, weight=     84116.    
 decide> The unconnected minima in the chain and their distances are:
    19       43.64    76    75       10.00    64 
 

 tryconnect> 455-iteration DNEB run for minima 19_F and 76_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      472.0137244    
 Double-ended search iterations= 455 RMS= 3.2555 Dev= 0.95% S= 45.20 time= 43.80
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  65.74

 >>>>>  Path run for ts 81 ...
 Plus  side of path:                    1225 steps. Energy=    -461.0932363       time=      12.28
 Minus side of path:                    1235 steps. Energy=    -460.4518293       time=      12.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.0932363  3.0521         -458.0411396  2.4107         -460.4518293  11.711  10.133  16.263  13.404
        *NEW* (Placed in 77)                                    *NEW* (Placed in 78)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 64_S and 75_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 4.6478 Dev= 0.58% S= 11.05 time= 2.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  29.75
 isnewts> transition state is the same as number       80 energy=     -456.7008020129
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 82 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1210 steps. Energy=    -461.1167460       time=      12.06
 Minus side of path:                    1209 steps. Energy=    -460.6994956       time=      12.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.1167460  4.4159         -456.7008020  3.9987         -460.6994956   7.714   6.467  22.049   9.887
        Known (#75)                                             Known (#76)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 78 minima and 82 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with      2 missing connections, weight=     85587.    
 decide> The unconnected minima in the chain and their distances are:
    47       43.84    76    76       10.92    64 
 

 tryconnect> 455-iteration DNEB run for minima 47_F and 76_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 455 RMS= 13.2604 Dev= 7.76% S= 47.47 time= 43.83
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  70.44
 isnewts> transition state is the same as number       81 energy=     -458.0411395994
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 83 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1229 steps. Energy=    -461.0932363       time=      12.32
 Minus side of path:                    1223 steps. Energy=    -460.4518293       time=      12.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.0932363  3.0521         -458.0411396  2.4107         -460.4518293  11.711  10.134  16.245  13.420
        Known (#77)                                             Known (#78)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 64_S and 76_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.6275 Dev= 0.37% S= 11.81 time= 2.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  25.41

 >>>>>  Path run for ts 84 ...
 Plus  side of path:                    1196 steps. Energy=    -459.1505192       time=      11.87
 Minus side of path:                    1181 steps. Energy=    -460.6994956       time=      11.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.1505192  1.5817         -457.5687788  3.1307         -460.6994956  12.958  10.927  16.350  13.333
        Known (#64)                                             Known (#76)
 Unconnected minimum 76 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 78 minima and 84 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with      1 missing connections, weight=     86002.    
 decide> The unconnected minima in the chain and their distances are:
    19       44.14    75 
 

 tryconnect> 455-iteration DNEB run for minima 19_F and 75_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      289.7754813    
 Double-ended search iterations= 455 RMS= 2.7639 Dev= 1.27% S= 46.70 time= 43.70
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=  55.76

 >>>>>  Path run for ts 85 ...
 Plus  side of path:                    1217 steps. Energy=    -461.1000433       time=      12.18
 Minus side of path:                    1168 steps. Energy=    -461.0357778       time=      11.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.1000433  4.3794         -456.7206512  4.3151         -461.0357778  15.642  12.307   4.701  46.375
        *NEW* (Placed in 79)                                    *NEW* (Placed in 80)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 80 minima and 85 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     36 steps with      1 missing connections, weight=     86994.    
 decide> The unconnected minima in the chain and their distances are:
    47       44.31    75 
 

 tryconnect> 455-iteration DNEB run for minima 47_F and 75_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      161.3578309    
 Double-ended search iterations= 455 RMS= 2.2068 Dev= 2.80% S= 47.53 time= 43.63
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  56.50

 >>>>>  Path run for ts 86 ...
 Plus  side of path:                    1244 steps. Energy=    -461.0412504       time=      12.52
 Minus side of path:                    1195 steps. Energy=    -460.1754992       time=      11.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.0412504  3.2430         -457.7982082  2.3773         -460.1754992  10.906   9.486  17.089  12.757
        *NEW* (Placed in 81)                                    *NEW* (Placed in 82)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 82 minima and 86 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      2 missing connections, weight=     93602.    
 decide> The unconnected minima in the chain and their distances are:
    47       45.27    79    79        9.34    43 
 

 tryconnect> 455-iteration DNEB run for minima 47_F and 79_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      262.8349037    
 Double-ended search iterations= 4551 RMS= 1.6214 Dev= 11.40% S= 155.17 time= 439.86
 Following    3 images are candidates for TS:    4    6   12  
 Converged to TS (number of iterations):        117
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):        150
 DNEB run yielded 3 true transition state(s) time= 168.14
 tryconnect> Transition state with energy      1241.086792     ignored
 tryconnect> Transition state with energy      2802.725050     ignored

 >>>>>  Path run for ts 87 ...
 Plus  side of path:                    1546 steps. Energy=    -459.0954902       time=      17.09
 Minus side of path:                    1399 steps. Energy=    -461.7478448       time=      14.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.0954902  3.6631         -455.4324334  6.3154         -461.7478448  54.946  46.228   4.895  44.536
        *NEW* (Placed in 83)                                    *NEW* (Placed in 84)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 43_S and 79_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3480 Dev= 1.68% S= 9.96 time= 1.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  35.25
 isnewts> transition state is the same as number       84 energy=     -457.5687787959
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 88 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1184 steps. Energy=    -459.1505192       time=      11.71
 Minus side of path:                    1202 steps. Energy=    -460.6994956       time=      11.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.1505192  1.5817         -457.5687788  3.1307         -460.6994956  12.959  10.928  16.302  13.373
        Known (#64)                                             Known (#76)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 84 minima and 88 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with      2 missing connections, weight=     20555.    
 decide> The unconnected minima in the chain and their distances are:
    47       24.50    84    83       18.01    43 
 

 tryconnect> 245-iteration DNEB run for minima 47_F and 84_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.7422 Dev= 1.07% S= 27.63 time= 12.90
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  27.63

 >>>>>  Path run for ts 89 ...
 Plus  side of path:                    1200 steps. Energy=    -460.5756970       time=      11.91
 Minus side of path:                    1253 steps. Energy=    -457.1271173       time=      12.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.5756970  4.0744         -456.5012585 0.62586         -457.1271173  15.531  13.885  22.057   9.883
        *NEW* (Placed in 85)                                    Known (#19)
 Unconnected minimum 85 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 43_S and 83_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 175 RMS= 1.0375 Dev= 0.11% S= 20.20 time= 6.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  30.79

 >>>>>  Path run for ts 90 ...
 Plus  side of path:                    1156 steps. Energy=    -460.1456429       time=      11.34
 Minus side of path:                    1130 steps. Energy=    -459.5856936       time=      10.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.1456429  4.3289         -455.8167694  3.7689         -459.5856936   7.296   6.182  25.739   8.470
        *NEW* (Placed in 86)                                    *NEW* (Placed in 87)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 87 minima and 90 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      4 missing connections, weight=     15500.    
 decide> The unconnected minima in the chain and their distances are:
    85       21.95    84    83       14.38    87    86        9.95    79    79        9.87    75 
 

 tryconnect> 210-iteration DNEB run for minima 84_U and 85_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0756 Dev= 0.19% S= 23.45 time= 9.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  27.87

 >>>>>  Path run for ts 91 ...
 Plus  side of path:                    1185 steps. Energy=    -461.7478448       time=      11.73
 Minus side of path:                    1152 steps. Energy=    -461.7227309       time=      11.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.7478448  4.2372         -457.5106286  4.2121         -461.7227309   8.615   7.429  28.779   7.575
        Known (#84)                                             *NEW* (Placed in 88)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 83_U and 87_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3906 Dev= 0.32% S= 15.62 time= 4.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  27.85
 isnewts> transition state is the same as number       90 energy=     -455.8167694271
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 92 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1141 steps. Energy=    -460.1456429       time=      11.13
 Minus side of path:                    1136 steps. Energy=    -459.5856936       time=      11.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.1456429  4.3289         -455.8167694  3.7689         -459.5856936   7.296   6.183  25.746   8.467
        Known (#86)                                             Known (#87)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 79_U and 86_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 1.1897 Dev= 1.57% S= 10.32 time= 1.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  63.79

 >>>>>  Path run for ts 93 ...
 Plus  side of path:                    1157 steps. Energy=    -459.9858787       time=      11.34
 Minus side of path:                    1244 steps. Energy=    -461.1000433       time=      12.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.9858787 0.24519         -459.7406935  1.3593         -461.1000433  32.695  31.605   3.452  63.156
        *NEW* (Placed in 89)                                    Known (#79)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 75_S and 79_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0503 Dev= 0.05% S= 9.89 time= 1.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  21.36

 >>>>>  Path run for ts 94 ...
 Plus  side of path:                    1142 steps. Energy=    -461.1000433       time=      11.14
 Minus side of path:                    1189 steps. Energy=    -461.1167460       time=      11.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.1000433 0.22378E-01     -461.0776653 0.39081E-01     -461.1167460  10.053   9.875   2.701  80.713
        Known (#79)                                             Known (#75)
 Unconnected minimum 79 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 89 minima and 94 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      3 missing connections, weight=     15675.    
 decide> The unconnected minima in the chain and their distances are:
    85       21.96    88    83       15.50    86    87       11.10    79 
 

 tryconnect> 210-iteration DNEB run for minima 85_F and 88_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2933 Dev= 0.28% S= 22.53 time= 9.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  47.23

 >>>>>  Path run for ts 95 ...
 Plus  side of path:                    1213 steps. Energy=    -461.5867876       time=      12.10
 Minus side of path:                    1228 steps. Energy=    -460.5756970       time=      12.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.5867876  1.4103         -460.1764458 0.39925         -460.5756970  18.814  17.181   3.905  55.820
        *NEW* (Placed in 90)                                    Known (#85)
 Unconnected minimum 90 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 83_U and 86_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2272 Dev= 0.29% S= 16.71 time= 4.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  43.54

 >>>>>  Path run for ts 96 ...
 Plus  side of path:                    1221 steps. Energy=    -463.9705853       time=      12.22
 Minus side of path:                    1125 steps. Energy=    -462.6842607       time=      10.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -463.9705853  3.2352         -460.7354162  1.9488         -462.6842607  14.798  11.144   6.164  35.366
        *NEW* (Placed in 91)                                    *NEW* (Placed in 92)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 79_S and 87_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.1656 Dev= 1.59% S= 12.25 time= 2.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  58.17

 >>>>>  Path run for ts 97 ...
 Plus  side of path:                    1130 steps. Energy=    -460.1456429       time=      10.98
 Minus side of path:                    1421 steps. Energy=    -459.7982403       time=      15.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.1456429 0.80713         -459.3385167 0.45972         -459.7982403  21.737  19.097   3.162  68.949
        Known (#86)                                             *NEW* (Placed in 93)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 93 minima and 97 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      2 missing connections, weight=     9832.3    
 decide> The unconnected minima in the chain and their distances are:
    90       14.93    88    83       18.67    79 
 

 tryconnect> 140-iteration DNEB run for minima 88_U and 90_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 2.2580 Dev= 0.18% S= 15.02 time= 4.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  24.21

 >>>>>  Path run for ts 98 ...
 Plus  side of path:                    1165 steps. Energy=    -461.7227309       time=      11.44
 Minus side of path:                    1170 steps. Energy=    -461.5867876       time=      11.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.7227309 0.73802         -460.9847142 0.60207         -461.5867876  15.485  14.932   3.158  69.032
        Known (#88)                                             Known (#90)
 Unconnected minimum 88 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 79_S and 83_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.2984 Dev= 0.69% S= 20.18 time= 6.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  33.15
 isnewts> transition state is the same as number       85 energy=     -456.7206511977
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 99 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1224 steps. Energy=    -461.1000433       time=      12.26
 Minus side of path:                    1186 steps. Energy=    -461.0357778       time=      11.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.1000433  4.3794         -456.7206512  4.3151         -461.0357778  15.642  12.307   4.703  46.356
        Known (#79)                                             Known (#80)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 93 minima and 99 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     43 steps with      2 missing connections, weight=     7919.7    
 decide> The unconnected minima in the chain and their distances are:
    83       14.38    87    86        9.95    79 
 

 tryconnect> 805-iteration DNEB run for minima 83_F and 87_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1200 Dev= 4.70% S= 18.61 time= 138.10
 Following    2 images are candidates for TS:    8   18  
 Converged to TS (number of iterations):         90
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  70.30
 isnewts> transition state is the same as number       90 energy=     -455.8167694270
 tryconnect> Will not repeat search for TS      2 same as TS     90

 >>>>>  Path run for ts 100 ...
 Plus  side of path:                    1263 steps. Energy=    -459.1634182       time=      12.80
 Minus side of path:                    1292 steps. Energy=    -459.0954902       time=      13.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.1634182 0.76822         -458.3951958 0.70029         -459.0954902  16.818  13.846   2.688  81.097
        *NEW* (Placed in 94)                                    Known (#83)
 Unconnected minimum 94 found its way to F set.

 tryconnect> 770-iteration DNEB run for minima 79_S and 86_U using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 770 RMS= 0.0472 Dev= 3.14% S= 18.95 time= 126.43
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  22.22
 isnewts> transition state is the same as number       85 energy=     -456.7206511973
 tryconnect> Will not repeat search for TS      1 same as TS     85
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 94 minima and 100 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      1 missing connections, weight=     1998.7    
 decide> The unconnected minima in the chain and their distances are:
    94       12.60    79 
 

 tryconnect> 105-iteration DNEB run for minima 79_S and 94_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.2523 Dev= 0.54% S= 13.55 time= 2.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  27.61
 isnewts> transition state is the same as number       85 energy=     -456.7206511974
 tryconnect> Will not repeat search for TS      1 same as TS     85
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 94 minima and 100 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     45 steps with      3 missing connections, weight=     2905.9    
 decide> The unconnected minima in the chain and their distances are:
    94        8.94    87    86       12.05    73    73        7.62    79 
 

 tryconnect> 70-iteration DNEB run for minima 87_U and 94_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2204 Dev= 0.49% S= 9.46 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  26.38
 isnewts> transition state is the same as number       90 energy=     -455.8167694274
 tryconnect> Will not repeat search for TS      1 same as TS     90

 tryconnect> 105-iteration DNEB run for minima 73_U and 86_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 5.3764 Dev= 1.15% S= 12.72 time= 2.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  42.04
 TS rack redimentioned to hold 200 ts.

 >>>>>  Path run for ts 101 ...
 Plus  side of path:                    1096 steps. Energy=    -459.9255813       time=      10.54
 Minus side of path:                    1448 steps. Energy=    -464.4031636       time=      15.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.9255813 0.79151E-02     -459.9176662  4.4855         -464.4031636  20.229  19.366   2.053 106.168
        *NEW* (Placed in 95)                                    *NEW* (Placed in 96)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 73_U and 79_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2952 Dev= 0.14% S= 7.90 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  21.69

 >>>>>  Path run for ts 102 ...
 Plus  side of path:                    1171 steps. Energy=    -460.7251585       time=      11.53
 Minus side of path:                    1190 steps. Energy=    -461.1000433       time=      11.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.7251585 0.37928         -460.3458834 0.75416         -461.1000433   8.033   7.618  19.679  11.078
        Known (#73)                                             Known (#79)
 Unconnected minimum 73 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 96 minima and 102 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     45 steps with      3 missing connections, weight=     2684.3    
 decide> The unconnected minima in the chain and their distances are:
    94       10.72    86    86        7.74    95    95        9.96    73 
 

 tryconnect> 105-iteration DNEB run for minima 86_U and 94_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1167 Dev= 0.31% S= 11.37 time= 2.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  40.17
 isnewts> transition state is the same as number       96 energy=     -460.7354162367
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 103 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1207 steps. Energy=    -463.9705853       time=      12.03
 Minus side of path:                    1118 steps. Energy=    -462.6842607       time=      10.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -463.9705853  3.2352         -460.7354162  1.9488         -462.6842607  14.799  11.145   6.145  35.478
        Known (#91)                                             Known (#92)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 86_U and 95_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6403 Dev= 0.39% S= 8.03 time= 1.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  20.64

 >>>>>  Path run for ts 104 ...
 Plus  side of path:                    1123 steps. Energy=    -460.1456429       time=      10.89
 Minus side of path:                    1154 steps. Energy=    -459.9255813       time=      11.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.1456429 0.64930         -459.4963413 0.42924         -459.9255813   8.324   7.745  20.451  10.659
        Known (#86)                                             Known (#95)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 73_S and 95_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.7303 Dev= 1.82% S= 10.32 time= 1.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  62.04

 >>>>>  Path run for ts 105 ...
 Plus  side of path:                    1152 steps. Energy=    -459.6700970       time=      11.27
 Minus side of path:                    1214 steps. Energy=    -460.7251585       time=      12.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.6700970 0.25744         -459.4126532  1.3125         -460.7251585  31.339  30.244   3.303  66.000
        *NEW* (Placed in 97)                                    Known (#73)
 Unconnected minimum 97 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 97 minima and 105 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     43 steps with      1 missing connections, weight=     2825.0    
 decide> The unconnected minima in the chain and their distances are:
    94       14.14    73 
 

 tryconnect> 140-iteration DNEB run for minima 73_S and 94_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.1991 Dev= 0.46% S= 15.26 time= 4.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  31.16
 isnewts> transition state is the same as number       79 energy=     -456.5338130293
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 106 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1197 steps. Energy=    -460.8583116       time=      11.89
 Minus side of path:                    1221 steps. Energy=    -460.7251585       time=      12.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.8583116  4.3245         -456.5338130  4.1913         -460.7251585  15.079  11.972   5.240  41.605
        Known (#74)                                             Known (#73)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 97 minima and 106 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     38 steps with      1 missing connections, weight=     3186.1    
 decide> The unconnected minima in the chain and their distances are:
    94       14.71    43 
 

 tryconnect> 140-iteration DNEB run for minima 43_S and 94_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.5940 Dev= 0.72% S= 16.56 time= 4.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  31.16
 isnewts> transition state is the same as number       90 energy=     -455.8167694273
 tryconnect> Will not repeat search for TS      1 same as TS     90
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                             21991.49
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=           1645612 time=       12160.30 %= 55.3
 OPTIM> # of energy+gradient+Hessian calls=     19063 time=        5235.39 %= 23.8
