
 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 05/23/2012 at 21:46:05
  [-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=    -450.5867733     RMS force=    0.8717231598E-06
 OPTIM> Final energy  =    -446.9206364     RMS force=    0.9167828485E-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=    0.26571E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.29     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      768.8606195    
 Double-ended search iterations= 1152 RMS= 1.2242 Dev= 2.36% S= 221.98 time= 167.59
 Following    2 images are candidates for TS:   11   18  
 Converged to TS (number of iterations):        213
 Converged to TS (number of iterations):        102
 DNEB run yielded 2 true transition state(s) time= 233.09

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1204 steps. Energy=    -441.9218423       time=      13.77
 Minus side of path:                    1306 steps. Energy=    -444.3793344       time=      15.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.9218423 0.42560         -441.4962405  2.8831         -444.3793344  18.339  14.152   2.553  85.385
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -441.4962405     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1250 steps. Energy=    -442.3871600       time=      14.95
 Minus side of path:                    1270 steps. Energy=    -451.5058844       time=      15.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.3871600  13.282         -429.1053272  22.401         -451.5058844  19.901  12.552  12.120  17.987
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -429.1053272     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.53141E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.29     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      472.0137244    
 Double-ended search iterations= 1243 RMS= 1.3556 Dev= 1.86% S= 227.10 time= 218.30
 Following    3 images are candidates for TS:   10   12   17  
 Converged to TS (number of iterations):        104
 Converged to TS (number of iterations):        191
 Converged to TS (number of iterations):         91
 DNEB run yielded 3 true transition state(s) time= 242.66

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1277 steps. Energy=    -439.3147106       time=      13.21
 Minus side of path:                    1267 steps. Energy=    -439.3147106       time=      13.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -439.3147106  1.3296         -437.9850847  1.3296         -439.3147106   4.591   3.100 108.758   2.004
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -437.9850847     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1178 steps. Energy=    -445.9838065       time=      12.04
 Minus side of path:                     996 steps. Energy=    -444.7548113       time=       9.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.9838065  1.3350         -444.6487833 0.10603         -444.7548113   1.488   1.417 207.482   1.051
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -444.6487833     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1117 steps. Energy=    -444.8692191       time=      11.26
 Minus side of path:                    1178 steps. Energy=    -444.8692191       time=      13.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.8692191  1.3289         -443.5402703  1.3289         -444.8692191   4.400   3.100 108.800   2.004
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -443.5402703     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 2 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      472.0137244    
 Double-ended search iterations= 1284 RMS= 1.4329 Dev= 1.80% S= 226.61 time= 242.51
 Following    3 images are candidates for TS:    7   12   23  
 Converged to TS (number of iterations):        127
 Converged to TS (number of iterations):        128
 Converged to TS (number of iterations):        155
 DNEB run yielded 3 true transition state(s) time= 252.49

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1277 steps. Energy=    -451.5813204       time=      14.41
 Minus side of path:                    1287 steps. Energy=    -440.6763583       time=      14.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5813204  21.945         -429.6363351  11.040         -440.6763583  22.109  12.714  16.843  12.943
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -429.6363351     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1306 steps. Energy=    -439.5685681       time=      16.11
 Minus side of path:                    1312 steps. Energy=    -441.0763434       time=      15.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -439.5685681 0.78696E-01     -439.4898717  1.5865         -441.0763434   3.972   3.942   8.252  26.417
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -439.4898717     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    2148 steps. Energy=    -442.9034284       time=      32.98
 Minus side of path:                    3061 steps. Energy=    -445.2663147       time=      53.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.9034284  6.0838         -436.8196681  8.4466         -445.2663147 123.144  84.005   1.838 118.631
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -436.8196681     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 2 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 2_F using 27 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      573.7356322    
 Double-ended search iterations= 1428 RMS= 1.0120 Dev= 2.55% S= 232.75 time= 288.48
 Following    3 images are candidates for TS:    7   11   16  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        169
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 325.84

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1879 steps. Energy=    -444.8386286       time=      23.12
 Minus side of path:                    1258 steps. Energy=    -442.2982557       time=      12.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.8386286  2.7361         -442.1025586 0.19570         -442.2982557  35.686  33.539   2.604  83.714
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -442.1025586     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 2 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     29 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 2_F using 29 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 1200 RMS= 1.1519 Dev= 2.50% S= 226.56 time= 259.59
 Following    6 images are candidates for TS:   11   15   17   19   21   27  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        117
 Converged to TS (number of iterations):        135
 Converged to TS (number of iterations):         97
 Converged to TS (number of iterations):        121
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 4 true transition state(s) time= 589.62
 isnewts> transition state is the same as number        4 energy=     -444.6487832840
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1267 steps. Energy=    -442.4978441       time=      13.11
 Minus side of path:                    1171 steps. Energy=    -441.0102659       time=      11.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.4978441  1.4926         -441.0052496 0.50163E-02     -441.0102659   1.368   1.336 158.152   1.378
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -441.0052496     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1178 steps. Energy=    -445.6547210       time=      11.90
 Minus side of path:                    1158 steps. Energy=    -444.1770988       time=      11.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.6547210  1.4820         -444.1727634 0.43355E-02     -444.1770988   1.345   1.317 175.058   1.245
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -444.1727634     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1195 steps. Energy=    -445.9838065       time=      12.21
 Minus side of path:                     998 steps. Energy=    -444.7548113       time=       9.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.9838065  1.3350         -444.6487833 0.10603         -444.7548113   1.488   1.417 207.596   1.050
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -444.6487833     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1097 steps. Energy=    -443.3878338       time=      10.93
 Minus side of path:                    1186 steps. Energy=    -444.8692191       time=      12.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.3878338 0.75897E-01     -443.3119371  1.5573         -444.8692191   1.552   1.495 135.544   1.608
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -443.3119371     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 2 minima and 13 ts are known >>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     31 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1085-iteration DNEB run for minima 1_S and 2_F using 31 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      196.1314519    
 Double-ended search iterations= 1438 RMS= 0.8754 Dev= 1.68% S= 233.30 time= 332.52
 Following    3 images are candidates for TS:   10   13   29  
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):        101
 Converged to TS (number of iterations):        124
 DNEB run yielded 3 true transition state(s) time= 223.11

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1277 steps. Energy=    -434.6636760       time=      13.16
 Minus side of path:                    1530 steps. Energy=    -450.2671046       time=      17.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -434.6636760  8.5664         -426.0973031  24.170         -450.2671046  35.141  27.663   2.500  87.217
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -426.0973031     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1255 steps. Energy=    -438.8986508       time=      12.92
 Minus side of path:                    1294 steps. Energy=    -438.8986508       time=      13.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -438.8986508  1.3165         -437.5821861  1.3165         -438.8986508   4.409   3.099 108.837   2.003
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -437.5821861     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1298 steps. Energy=    -454.7335193       time=      13.54
 Minus side of path:                    1756 steps. Energy=    -453.5118969       time=      21.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.7335193  4.2874         -450.4461207  3.0658         -453.5118969  34.711  29.472   3.894  55.983
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 4 minima and 16 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.74316E+06
 decide> The unconnected minima in the chain and their distances are:
     2       80.54     3     3       60.43     1 
 

 tryconnect> 840-iteration DNEB run for minima 2_F and 3_U using 24 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 840 RMS= 0.0779 Dev= 3.51% S= 93.99 time= 150.48
 Following    2 images are candidates for TS:    5   13  
 Converged to TS (number of iterations):        121
 Converged to TS (number of iterations):        195
 DNEB run yielded 2 true transition state(s) time= 161.94

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    2560 steps. Energy=    -456.6720202       time=      37.96
 Minus side of path:                    1330 steps. Energy=    -446.9206364       time=      14.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6720202  10.451         -446.2213520 0.69928         -446.9206364  65.262  57.783   1.681 129.711
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    2014 steps. Energy=    -455.9043558       time=      25.93
 Minus side of path:                    1433 steps. Energy=    -452.8546787       time=      15.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9043558  5.6194         -450.2849313  2.5697         -452.8546787  59.666  47.112   2.551  85.445
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 630-iteration DNEB run for minima 1_S and 3_U using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1019074390    
 Double-ended search iterations= 630 RMS= 0.0887 Dev= 4.52% S= 88.00 time= 83.48
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        186
 DNEB run yielded 1 true transition state(s) time=  95.01

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1563 steps. Energy=    -450.3983239       time=      17.55
 Minus side of path:                    1299 steps. Energy=    -451.4953845       time=      13.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3983239  1.4176         -448.9807322  2.5147         -451.4953845  29.587  23.205   2.967  73.467
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 19 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.10295E+06
 decide> The unconnected minima in the chain and their distances are:
     5       46.87     1 
 

 tryconnect> 490-iteration DNEB run for minima 1_S and 5_F using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1192.755173    
 Double-ended search iterations= 851 RMS= 21.1846 Dev= 0.96% S= 181.16 time= 88.12
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 130.39
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 19 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.10573E+06
 decide> The unconnected minima in the chain and their distances are:
     5        3.67     6     6       47.28     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0776 Dev= 0.63% S= 3.74 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=  18.38

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1185 steps. Energy=    -455.9043558       time=      11.85
 Minus side of path:                    1187 steps. Energy=    -456.6720202       time=      11.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9043558 0.37947E-01     -455.8664089 0.80561         -456.6720202   4.935   3.670  15.964  13.656
        Known (#6)                                              Known (#5)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 490-iteration DNEB run for minima 1_S and 6_F using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1192.755173    
 Double-ended search iterations= 824 RMS= 25.1588 Dev= 1.49% S= 182.05 time= 85.58
 Following    3 images are candidates for TS:    3    6    9  
 Converged to TS (number of iterations):        166
 Converged to TS (number of iterations):        141
 Converged to TS (number of iterations):        209
 DNEB run yielded 3 true transition state(s) time= 297.42

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1228 steps. Energy=    -451.2143623       time=      12.43
 Minus side of path:                    1252 steps. Energy=    -444.4814450       time=      12.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2143623  22.909         -428.3054439  16.176         -444.4814450  20.824  14.120  12.994  16.777
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -428.3054439     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1217 steps. Energy=    -430.4387366       time=      12.37
 Minus side of path:                    1265 steps. Energy=    -430.4387366       time=      13.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -430.4387366  1.3084         -429.1303614  1.3084         -430.4387366   4.400   3.099 108.840   2.003
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -429.1303614     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1260 steps. Energy=    -441.6317313       time=      12.98
 Minus side of path:                    1268 steps. Energy=    -442.5396504       time=      13.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.6317313 0.26329         -441.3684445  1.1712         -442.5396504  27.306  12.645   5.219  41.769
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -441.3684445     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 9 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.18344E+06
 decide> The unconnected minima in the chain and their distances are:
     7       48.52     8     8       41.06     1 
 

 tryconnect> 490-iteration DNEB run for minima 7_F and 8_U using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 490 RMS= 0.1590 Dev= 0.84% S= 57.01 time= 50.23
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):        117
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 182.47

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1248 steps. Energy=    -455.4854172       time=      12.70
 Minus side of path:                    1333 steps. Energy=    -454.3859330       time=      13.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.4854172  2.9074         -452.5780252  1.8079         -454.3859330  14.386  10.941   4.025  54.159
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 8_U using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0599 Dev= 3.43% S= 51.79 time= 37.48
 Following    2 images are candidates for TS:    7    9  
 Converged to TS (number of iterations):        157
 Converged to TS (number of iterations):        106
 DNEB run yielded 2 true transition state(s) time= 130.62
 isnewts> transition state is the same as number       19 energy=     -448.9807321612
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1790 steps. Energy=    -451.6350082       time=      21.47
 Minus side of path:                    1284 steps. Energy=    -447.8411075       time=      13.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6350082  4.1415         -447.4934802 0.34763         -447.8411075  64.175  57.522   2.194  99.346
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1561 steps. Energy=    -450.3983239       time=      17.51
 Minus side of path:                    1307 steps. Energy=    -451.4953845       time=      13.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3983239  1.4176         -448.9807322  2.5147         -451.4953845  29.586  23.204   2.963  73.575
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.10979E+06
 decide> The unconnected minima in the chain and their distances are:
     5       41.80    13    13       33.25     1 
 

 tryconnect> 420-iteration DNEB run for minima 5_F and 13_U using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 420 RMS= 0.1419 Dev= 3.20% S= 46.72 time= 37.78
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=  46.52

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1291 steps. Energy=    -447.8411075       time=      13.37
 Minus side of path:                    1251 steps. Energy=    -449.7352789       time=      12.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8411075 0.15367         -447.6874356  2.0478         -449.7352789  16.976  15.823   2.017 108.056
        Known (#13)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 13_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2149 Dev= 1.73% S= 38.93 time= 21.28
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  71.39

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1981 steps. Energy=    -451.6243478       time=      25.06
 Minus side of path:                    1396 steps. Energy=    -447.9694487       time=      15.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6243478  4.4607         -447.1636514 0.80580         -447.9694487  67.740  57.369   1.758 123.989
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.10427E+06
 decide> The unconnected minima in the chain and their distances are:
     5       38.56    14    14       36.07     1 
 

 tryconnect> 385-iteration DNEB run for minima 5_F and 14_U using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 385 RMS= 0.0671 Dev= 2.11% S= 41.64 time= 31.79
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=  73.80

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1264 steps. Energy=    -455.9043558       time=      12.96
 Minus side of path:                    1546 steps. Energy=    -453.0874153       time=      17.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9043558  5.3515         -450.5529035  2.5345         -453.0874153  33.139  19.235   2.206  98.831
        Known (#6)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 14_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 637 RMS= 29.2555 Dev= 1.84% S= 174.81 time= 47.19
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):        137
 Converged to TS (number of iterations):        119
 DNEB run yielded 2 true transition state(s) time= 153.58

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1217 steps. Energy=    -445.5440919       time=      12.30
 Minus side of path:                    1213 steps. Energy=    -444.6918010       time=      12.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5440919  2.7536         -442.7905297  1.9013         -444.6918010   9.097   8.506  19.019  11.462
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1272 steps. Energy=    -454.6020205       time=      13.13
 Minus side of path:                    1277 steps. Energy=    -454.6020205       time=      13.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.6020205  15.852         -438.7501633  15.852         -454.6020205   8.316   2.479 108.779   2.004
        *NEW* (Placed in 20)                                    Known (#20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     88913.    
 decide> The unconnected minima in the chain and their distances are:
    17       33.77    14    12       12.06    15    16       36.50     1 
 

 tryconnect> 350-iteration DNEB run for minima 14_U and 17_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 350 RMS= 0.0368 Dev= 1.29% S= 34.92 time= 26.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        139
 DNEB run yielded 1 true transition state(s) time=  76.41
 isnewts> transition state is the same as number       29 energy=     -450.5529034504
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1282 steps. Energy=    -455.9043558       time=      13.22
 Minus side of path:                    1538 steps. Energy=    -453.0874153       time=      17.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9043558  5.3515         -450.5529035  2.5345         -453.0874153  33.140  19.234   2.207  98.788
        Known (#6)                                              Known (#17)
 Alternative path found between members of the F set.

 tryconnect> 105-iteration DNEB run for minima 12_U and 15_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0917 Dev= 0.03% S= 12.12 time= 2.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  26.79

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1220 steps. Energy=    -451.6350082       time=      12.32
 Minus side of path:                    1240 steps. Energy=    -451.6243478       time=      12.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6350082 0.33113         -451.3038734 0.32047         -451.6243478  15.054  12.058   5.482  39.767
        Known (#12)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 16_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0239 Dev= 0.78% S= 38.19 time= 26.35
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=  56.36

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1454 steps. Energy=    -447.9694487       time=      15.92
 Minus side of path:                    1722 steps. Energy=    -450.5867733       time=      20.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.9694487 0.49703E-01     -447.9197459  2.6670         -450.5867733  49.117  36.583   1.510 144.336
        Known (#16)                                             Known (#1)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 20 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     56232.    
 decide> The unconnected minima in the chain and their distances are:
    17       38.31    13 
 

 tryconnect> 385-iteration DNEB run for minima 13_S and 17_F using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0645 Dev= 2.15% S= 42.66 time= 31.73
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):        126
 DNEB run yielded 2 true transition state(s) time=  98.77
 isnewts> transition state is the same as number       27 energy=     -447.6874355713
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       29 energy=     -450.5529034502
 tryconnect> Will not repeat search for TS      2 same as TS     29

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1312 steps. Energy=    -449.7352789       time=      13.68
 Minus side of path:                    1295 steps. Energy=    -447.8411075       time=      13.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7352789  2.0478         -447.6874356 0.15367         -447.8411075  16.976  15.823   2.017 108.067
        Known (#14)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 20 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     60098.    
 decide> The unconnected minima in the chain and their distances are:
     6       39.17    14 
 

 tryconnect> 385-iteration DNEB run for minima 6_F and 14_S using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 385 RMS= 0.1833 Dev= 2.59% S= 42.23 time= 31.79
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=  65.79
 isnewts> transition state is the same as number       29 energy=     -450.5529034500
 tryconnect> Will not repeat search for TS      1 same as TS     29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     67185.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.65    16 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 16_S using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 420 RMS= 0.0822 Dev= 1.12% S= 44.94 time= 37.95
 Following    2 images are candidates for TS:    6    8  
 Converged to TS (number of iterations):        162
 Converged to TS (number of iterations):         81
 DNEB run yielded 2 true transition state(s) time= 167.62
 isnewts> transition state is the same as number       17 energy=     -446.2213519858
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1348 steps. Energy=    -446.9206364       time=      14.25
 Minus side of path:                    2681 steps. Energy=    -456.6720202       time=      40.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9206364 0.69928         -446.2213520  10.451         -456.6720202  65.257  57.780   1.693 128.740
        Known (#2)                                              Known (#5)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1254 steps. Energy=    -451.7064947       time=      12.77
 Minus side of path:                    1226 steps. Energy=    -451.1484227       time=      12.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7064947 0.97618         -450.7303103 0.41811         -451.1484227   9.230   5.629   7.682  28.377
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 22 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     76257.    
 decide> The unconnected minima in the chain and their distances are:
     6       42.41    13 
 

 tryconnect> 420-iteration DNEB run for minima 6_F and 13_S using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 420 RMS= 0.1133 Dev= 2.70% S= 47.78 time= 37.81
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  39.95
 isnewts> transition state is the same as number       27 energy=     -447.6874355713
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 22 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     77047.    
 decide> The unconnected minima in the chain and their distances are:
    17       33.77    14 
 

 tryconnect> 1085-iteration DNEB run for minima 14_S and 17_F using 31 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 1085 RMS= 0.0327 Dev= 9.95% S= 44.42 time= 251.09
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         95
 DNEB run yielded 2 true transition state(s) time=  83.78
 isnewts> transition state is the same as number       29 energy=     -450.5529034503
 tryconnect> Will not repeat search for TS      2 same as TS     29

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1258 steps. Energy=    -449.7352789       time=      12.90
 Minus side of path:                    1282 steps. Energy=    -450.5345285       time=      13.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7352789 0.26839         -449.4668903  1.0676         -450.5345285  25.981  25.220   2.078 104.885
        Known (#14)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 23 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     19468.    
 decide> The unconnected minima in the chain and their distances are:
    17       26.90    23 
 

 tryconnect> 280-iteration DNEB run for minima 17_F and 23_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.0328 Dev= 0.82% S= 27.42 time= 16.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  28.39

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1253 steps. Energy=    -451.0521557       time=      12.78
 Minus side of path:                    1244 steps. Energy=    -453.0874153       time=      12.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0521557 0.71975         -450.3324067  2.7550         -453.0874153  13.110  12.892   4.730  46.085
        *NEW* (Placed in 24)                                    Known (#17)
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 24 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     17879.    
 decide> The unconnected minima in the chain and their distances are:
    24       26.15    23 
 

 tryconnect> 245-iteration DNEB run for minima 23_S and 24_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1392 Dev= 0.42% S= 26.45 time= 12.88
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.11

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1264 steps. Energy=    -451.0521557       time=      12.92
 Minus side of path:                    1253 steps. Energy=    -450.5345285       time=      12.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0521557  1.3261         -449.7260801 0.80845         -450.5345285  27.886  26.160   2.062 105.743
        Known (#24)                                             Known (#23)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  34     -450.5867733  2.6670        -447.9197459 0.49703E-01    -447.9694487  49.117  36.583   1.510 144.336
  28     -447.9694487 0.80580        -447.1636514  4.4607        -451.6243478  67.740  57.369   1.758 123.989
  33     -451.6243478 0.32047        -451.3038734 0.33113        -451.6350082  15.054  12.058   5.482  39.767
  25     -451.6350082  4.1415        -447.4934802 0.34763        -447.8411075  64.175  57.522   2.194  99.346
  27     -447.8411075 0.15367        -447.6874356  2.0478        -449.7352789  16.976  15.823   2.017 108.056
  38     -449.7352789 0.26839        -449.4668903  1.0676        -450.5345285  25.981  25.220   2.078 104.885
  40     -450.5345285 0.80845        -449.7260801  1.3261        -451.0521557  27.886  26.160   2.062 105.743
  39     -451.0521557 0.71975        -450.3324067  2.7550        -453.0874153  13.110  12.892   4.730  46.085
  29     -453.0874153  2.5345        -450.5529035  5.3515        -455.9043558  33.139  19.235   2.206  98.831
  20     -455.9043558 0.37947E-01    -455.8664089 0.80561        -456.6720202   4.935   3.670  15.964  13.656
  17     -456.6720202  10.451        -446.2213520 0.69928        -446.9206364  65.262  57.783   1.681 129.711

 Number of TS in the path       =     11
 Number of cycles               =     20

 Elapsed time=                              7758.74
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            551214 time=        4111.72 %= 53.0
 OPTIM> # of energy+gradient+Hessian calls=      6712 time=        1854.88 %= 23.9
