
 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 21:46:02
  [-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=    -442.2167612     RMS force=    0.9482654627E-06
 OPTIM> Final energy  =    -452.7143081     RMS force=    0.8726195807E-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=    0.14275E+07
 decide> The unconnected minima in the chain and their distances are:
     2      112.60     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      25791.53263    
 Double-ended search iterations= 5113 RMS= 0.8327 Dev= 2.46% S= 181.04 time= 896.36
 Following    4 images are candidates for TS:    6    8   10   16  
 Converged to TS (number of iterations):        101
 Converged to TS (number of iterations):        101
 Converged to TS (number of iterations):         78
 Converged to TS (number of iterations):        111
 DNEB run yielded 4 true transition state(s) time= 255.92

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1564 steps. Energy=    -439.3949507       time=      22.56
 Minus side of path:                    1513 steps. Energy=    -436.8932395       time=      20.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -439.3949507  10.067         -429.3278001  7.5654         -436.8932395  57.844  40.576   3.668  59.433
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     10    11
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    173
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     10    11
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    173
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -429.3278001     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1245 steps. Energy=    -440.0741389       time=      15.12
 Minus side of path:                    1270 steps. Energy=    -437.5303905       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.0741389  3.8667         -436.2074558  1.3229         -437.5303905  12.934  10.730  32.242   6.761
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     10    11
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    173
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     10    11
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    173
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -436.2074558     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1300 steps. Energy=    -437.8607073       time=      15.53
 Minus side of path:                    1275 steps. Energy=    -435.3494075       time=      14.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -437.8607073  4.7637         -433.0970421  2.2524         -435.3494075   8.566   7.295  28.177   7.737
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     10    11
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    173
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     10    11
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    173
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -433.0970421     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1225 steps. Energy=    -436.9277127       time=      12.84
 Minus side of path:                    1279 steps. Energy=    -439.6953760       time=      13.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -436.9277127 0.74809E-01     -436.8529037  2.8425         -439.6953760  17.306  16.691   5.233  41.659
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     10    11
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    173
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues     10    11
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    173
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -436.8529037     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 4 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      51065.47045    
 Double-ended search iterations= 5394 RMS= 0.5240 Dev= 1.62% S= 193.76 time= 1016.10
 Following    4 images are candidates for TS:    4   11   20   24  
 Converged to TS (number of iterations):        230
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        174
 Converged to TS (number of iterations):         24
 DNEB run yielded 3 true transition state(s) time= 365.64

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1445 steps. Energy=    -450.4213569       time=      15.69
 Minus side of path:                    1367 steps. Energy=    -446.4883117       time=      14.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4213569  4.3055         -446.1158426 0.37247         -446.4883117  36.981  21.995   1.783 122.274
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1266 steps. Energy=    -450.1434093       time=      13.04
 Minus side of path:                    1255 steps. Energy=    -449.8007672       time=      12.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1434093 0.39605         -449.7473611 0.53406E-01     -449.8007672   6.416   6.245   2.811  77.550
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1172 steps. Energy=    -454.0200710       time=      11.68
 Minus side of path:                    1208 steps. Energy=    -452.7143081       time=      12.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0200710  3.5653         -450.4547233  2.2596         -452.7143081   7.307   6.416  35.021   6.225
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=    0.72863E+06
 decide> The unconnected minima in the chain and their distances are:
     7       23.36     5     6       81.65     3     3       55.57     1 
 

 tryconnect> 245-iteration DNEB run for minima 5_U and 7_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.7454 Dev= 1.28% S= 25.40 time= 12.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.36

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1280 steps. Energy=    -453.8336086       time=      13.22
 Minus side of path:                    1260 steps. Energy=    -449.7392634       time=      12.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8336086  4.1287         -449.7049415 0.34322E-01     -449.7392634   9.399   8.484  15.064  14.472
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 840-iteration DNEB run for minima 3_U and 6_U using 24 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1505637004    
 Double-ended search iterations= 840 RMS= 0.0429 Dev= 3.57% S= 101.45 time= 151.08
 Following    5 images are candidates for TS:    1    7   13   20   24  
 Converged to TS (number of iterations):        249
 Converged to TS (number of iterations):        147
 Converged to TS (number of iterations):        119
 Converged to TS (number of iterations):         91
 Converged to TS (number of iterations):         45
 DNEB run yielded 5 true transition state(s) time= 351.84

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1416 steps. Energy=    -450.5418857       time=      15.22
 Minus side of path:                    1991 steps. Energy=    -450.4213569       time=      25.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5418857  3.4750         -447.0669219  3.3544         -450.4213569 103.023  94.427   1.575 138.438
        *NEW* (Placed in 10)                                    Known (#3)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1354 steps. Energy=    -451.5890534       time=      14.30
 Minus side of path:                    1380 steps. Energy=    -451.0978109       time=      14.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5890534  1.2114         -450.3776755 0.72014         -451.0978109  40.329  34.481   1.680 129.797
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1382 steps. Energy=    -454.0099452       time=      14.74
 Minus side of path:                    1521 steps. Energy=    -454.6273370       time=      16.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0099452  1.1895         -452.8204494  1.8069         -454.6273370  40.717  25.480   2.010 108.433
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1174 steps. Energy=    -450.8327947       time=      11.76
 Minus side of path:                    1215 steps. Energy=    -450.8699168       time=      12.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8327947 0.52692E-02     -450.8275255 0.42391E-01     -450.8699168   9.516   9.439   3.964  54.999
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1266 steps. Energy=    -449.8007672       time=      13.02
 Minus side of path:                    1235 steps. Energy=    -449.7392633       time=      12.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8007672 0.64586E-01     -449.7361816 0.30817E-02     -449.7392633   8.630   8.494   1.871 116.487
        Known (#6)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 3_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2452524026    
 Double-ended search iterations= 560 RMS= 0.0630 Dev= 1.82% S= 67.29 time= 67.12
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        103
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=  97.87

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1306 steps. Energy=    -444.1882021       time=      13.61
 Minus side of path:                    1384 steps. Energy=    -448.9648193       time=      14.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.1882021  1.8463         -442.3418676  6.6230         -448.9648193  28.513  24.534  12.620  17.274
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1307 steps. Energy=    -450.4213569       time=      13.61
 Minus side of path:                    1308 steps. Energy=    -448.9795187       time=      13.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4213569  3.7365         -446.6848890  2.2946         -448.9795187  11.540  11.039   5.428  40.164
        Known (#3)                                              *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      5 missing connections, weight=    0.29443E+06
 decide> The unconnected minima in the chain and their distances are:
     7       22.64    14    13       57.94    12    11        8.03     3    19        4.54    18    17       44.44     1 
 

 tryconnect> 210-iteration DNEB run for minima 7_F and 14_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1310 Dev= 1.77% S= 23.62 time= 9.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  30.09

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1242 steps. Energy=    -455.1052565       time=      12.68
 Minus side of path:                    1223 steps. Energy=    -454.3125555       time=      12.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1052565  3.1918         -451.9134113  2.3991         -454.3125555   6.661   5.764  41.312   5.277
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 12_U and 13_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= 0.0166 Dev= 1.45% S= 62.84 time= 75.78
 Following    2 images are candidates for TS:    2   13  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=  51.10

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1293 steps. Energy=    -451.0978109       time=      13.40
 Minus side of path:                    1274 steps. Energy=    -451.4603431       time=      13.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0978109 0.35658E-01     -451.0621528 0.39819         -451.4603431  13.893  12.679   1.855 117.543
        Known (#12)                                             *NEW* (Placed in 22)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1377 steps. Energy=    -454.0099452       time=      14.66
 Minus side of path:                    1233 steps. Energy=    -453.9951973       time=      12.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0099452 0.50007         -453.5098757 0.48532         -453.9951973  27.380  25.596   1.707 127.676
        Known (#13)                                             *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4893 Dev= 0.35% S= 8.61 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  20.76

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1297 steps. Energy=    -450.4213569       time=      13.46
 Minus side of path:                    1322 steps. Energy=    -451.5890534       time=      13.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4213569  2.0063         -448.4150557  3.1740         -451.5890534   8.643   8.030  18.176  11.994
        Known (#3)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 18_U and 19_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0159 Dev= 0.00% S= 4.54 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=  22.14

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1248 steps. Energy=    -448.9648193       time=      12.76
 Minus side of path:                    1267 steps. Energy=    -448.9795187       time=      13.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9648193 0.14232E-02     -448.9633961 0.16123E-01     -448.9795187   4.615   4.541   2.468  88.327
        Known (#18)                                             Known (#19)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 1_S and 17_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 455 RMS= 0.1038 Dev= 0.43% S= 46.73 time= 44.55
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 116.65
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      4 missing connections, weight=    0.17953E+06
 decide> The unconnected minima in the chain and their distances are:
     7       17.82    21    20       12.53    14    23       29.82    22    18       52.58     1 
 

 tryconnect> 175-iteration DNEB run for minima 7_F and 21_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0609 Dev= 0.15% S= 18.00 time= 6.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  37.52

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1217 steps. Energy=    -454.1890468       time=      12.30
 Minus side of path:                    1231 steps. Energy=    -454.0200710       time=      12.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1890468 0.43007         -453.7589741 0.26110         -454.0200710  11.714  10.675   2.888  75.481
        *NEW* (Placed in 24)                                    Known (#7)
 Unconnected minimum 24 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 14_U and 20_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0625 Dev= 0.01% S= 12.56 time= 2.41
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.13

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1292 steps. Energy=    -455.1052565       time=      13.40
 Minus side of path:                    1272 steps. Energy=    -454.6273370       time=      13.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1052565 0.57350         -454.5317603 0.95577E-01     -454.6273370  13.840  12.532   2.884  75.602
        Known (#20)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 22_U and 23_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.4701 Dev= 0.46% S= 30.17 time= 16.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  30.80

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1238 steps. Energy=    -451.4603431       time=      12.61
 Minus side of path:                    1324 steps. Energy=    -453.9951973       time=      13.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4603431 0.65029E-01     -451.3953141  2.5999         -453.9951973  30.827  29.858   1.663 131.095
        Known (#22)                                             Known (#23)
 Connection established between members of the U set.

 tryconnect> 525-iteration DNEB run for minima 1_S and 18_U using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 525 RMS= 0.0467 Dev= 2.28% S= 60.04 time= 59.08
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=  52.45
 isnewts> transition state is the same as number       14 energy=     -442.3418676390
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1377 steps. Energy=    -448.9648193       time=      14.65
 Minus side of path:                    1330 steps. Energy=    -444.1882021       time=      13.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9648193  6.6230         -442.3418676  1.8463         -444.1882021  28.512  24.530  12.640  17.247
        Known (#18)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=    0.16420E+06
 decide> The unconnected minima in the chain and their distances are:
     7       18.49    20    19       54.05     1 
 

 tryconnect> 175-iteration DNEB run for minima 7_F and 20_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1991 Dev= 1.18% S= 19.32 time= 6.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  23.06

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1193 steps. Energy=    -454.0200710       time=      11.97
 Minus side of path:                    1229 steps. Energy=    -454.7806533       time=      12.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0200710  2.4018         -451.6183183  3.1623         -454.7806533   6.738   5.817  41.834   5.211
        Known (#7)                                              *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to F set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 19_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 560 RMS= 0.0938 Dev= 2.36% S= 62.65 time= 67.18
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  60.02
 isnewts> transition state is the same as number       14 energy=     -442.3418676390
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 25 minima and 25 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=    0.16494E+06
 decide> The unconnected minima in the chain and their distances are:
    25       16.83    20    11       54.31     1 
 

 tryconnect> 175-iteration DNEB run for minima 20_U and 25_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0474 Dev= 0.17% S= 17.00 time= 6.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=  50.87

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1272 steps. Energy=    -455.1199355       time=      13.14
 Minus side of path:                    1264 steps. Energy=    -455.1052565       time=      12.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1199355 0.26819         -454.8517476 0.25351         -455.1052565  13.347  12.873   2.364  92.203
        *NEW* (Placed in 26)                                    Known (#20)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 11_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 560 RMS= 0.2668 Dev= 4.34% S= 67.70 time= 67.17
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         91
 Converged to TS (number of iterations):         36
 DNEB run yielded 2 true transition state(s) time=  84.33
 isnewts> transition state is the same as number       14 energy=     -442.3418676390
 tryconnect> Will not repeat search for TS      1 same as TS     14

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1261 steps. Energy=    -450.1888069       time=      12.94
 Minus side of path:                    1283 steps. Energy=    -451.5890534       time=      13.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1888069  2.3224         -447.8664554  3.7226         -451.5890534  10.951  10.318   6.396  34.082
        *NEW* (Placed in 27)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 27 minima and 27 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=    0.15593E+06
 decide> The unconnected minima in the chain and their distances are:
    25       18.01    21    27       53.14     1 
 

 tryconnect> 175-iteration DNEB run for minima 21_U and 25_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0808 Dev= 0.25% S= 18.68 time= 6.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.08
 isnewts> transition state is the same as number       16 energy=     -451.9134113407
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1258 steps. Energy=    -455.1052565       time=      12.90
 Minus side of path:                    1180 steps. Energy=    -454.3125555       time=      11.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1052565  3.1918         -451.9134113  2.3991         -454.3125555   6.662   5.765  41.208   5.290
        Known (#20)                                             Known (#21)
 Connection established between members of the U set.

 tryconnect> 525-iteration DNEB run for minima 1_S and 27_U using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 525 RMS= 0.0915 Dev= 2.77% S= 61.75 time= 59.09
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  53.90
 isnewts> transition state is the same as number       14 energy=     -442.3418676390
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 27 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=    0.17990E+06
 decide> The unconnected minima in the chain and their distances are:
     2       19.31    21     4       55.69     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 21_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0806 Dev= 0.38% S= 19.82 time= 6.62
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.05

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1255 steps. Energy=    -454.3125555       time=      12.88
 Minus side of path:                    1255 steps. Energy=    -453.1982270       time=      12.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.3125555  3.1362         -451.1763115  2.0219         -453.1982270   9.700   8.864  10.591  20.583
        Known (#21)                                             *NEW* (Placed in 28)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 4_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 560 RMS= 0.0993 Dev= 1.90% S= 69.47 time= 67.16
 Following    3 images are candidates for TS:    5    8   16  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):         55
 DNEB run yielded 3 true transition state(s) time= 115.57
 isnewts> transition state is the same as number       15 energy=     -446.6848890296
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        5 energy=     -446.1158426208
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1368 steps. Energy=    -446.8907705       time=      14.52
 Minus side of path:                    1279 steps. Energy=    -442.2167612       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8907705  6.5138         -440.3769381  1.8398         -442.2167612  28.615  24.648  12.265  17.774
        *NEW* (Placed in 29)                                    Known (#1)
 Unconnected minimum 29 found its way to S set.

 >>>>>  Path run for ts 31 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1314 steps. Energy=    -450.4213569       time=      13.72
 Minus side of path:                    1311 steps. Energy=    -448.9795187       time=      13.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4213569  3.7365         -446.6848890  2.2946         -448.9795187  11.542  11.043   5.362  40.656
        Known (#3)                                              Known (#19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1377 steps. Energy=    -446.4883117       time=      14.63
 Minus side of path:                    1450 steps. Energy=    -450.4213569       time=      15.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.4883117 0.37247         -446.1158426  4.3055         -450.4213569  36.987  22.002   1.781 122.427
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 29 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     93843.    
 decide> The unconnected minima in the chain and their distances are:
     2       15.51    28    18       44.83    29 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 28_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0515 Dev= 0.27% S= 15.60 time= 4.25
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  37.91

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1240 steps. Energy=    -452.8310723       time=      12.61
 Minus side of path:                    1231 steps. Energy=    -452.7143081       time=      12.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8310723 0.38748         -452.4435894 0.27072         -452.7143081  11.953  10.952   2.786  78.246
        *NEW* (Placed in 30)                                    Known (#2)
 Unconnected minimum 30 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 18_U and 29_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 455 RMS= 0.0465 Dev= 0.78% S= 47.21 time= 44.27
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  62.98

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1648 steps. Energy=    -447.1767411       time=      19.04
 Minus side of path:                    1329 steps. Energy=    -446.8907705       time=      13.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.1767411 0.68288         -446.4938576 0.39691         -446.8907705  40.165  34.988   1.998 109.097
        *NEW* (Placed in 31)                                    Known (#29)
 Unconnected minimum 31 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 31 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     16376.    
 decide> The unconnected minima in the chain and their distances are:
     7       16.34    28     3       22.90    31 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 28_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0735 Dev= 0.14% S= 16.88 time= 4.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.17
 isnewts> transition state is the same as number       29 energy=     -451.1763115296
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1245 steps. Energy=    -454.3125555       time=      12.71
 Minus side of path:                    1262 steps. Energy=    -453.1982270       time=      12.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.3125555  3.1362         -451.1763115  2.0219         -453.1982270   9.700   8.864  10.584  20.598
        Known (#21)                                             Known (#28)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 3_U and 31_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.1352 Dev= 0.66% S= 24.20 time= 9.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.78
 isnewts> transition state is the same as number       15 energy=     -446.6848890296
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 31 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     17193.    
 decide> The unconnected minima in the chain and their distances are:
    25       16.96    28    11       23.09    31 
 

 tryconnect> 175-iteration DNEB run for minima 25_F and 28_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1915 Dev= 0.72% S= 18.15 time= 6.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.27

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1267 steps. Energy=    -454.0312161       time=      13.03
 Minus side of path:                    1260 steps. Energy=    -453.1982270       time=      12.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0312161  3.2038         -450.8274321  2.3708         -453.1982270   7.041   5.820  41.003   5.317
        *NEW* (Placed in 32)                                    Known (#28)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 11_U and 31_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.0786 Dev= 0.90% S= 24.91 time= 9.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  25.42

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1284 steps. Energy=    -450.1888069       time=      13.28
 Minus side of path:                    1280 steps. Energy=    -448.9648193       time=      13.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1888069  3.1807         -447.0080755  1.9567         -448.9648193   7.186   6.601  33.943   6.423
        Known (#27)                                             Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 32 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     20582.    
 decide> The unconnected minima in the chain and their distances are:
    25       15.82    32    19       25.52    31 
 

 tryconnect> 140-iteration DNEB run for minima 25_F and 32_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0672 Dev= 0.10% S= 16.33 time= 4.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.37

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1243 steps. Energy=    -454.0312161       time=      12.68
 Minus side of path:                    1231 steps. Energy=    -455.1052565       time=      12.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0312161  2.0456         -451.9855878  3.1197         -455.1052565   9.807   8.963  10.045  21.701
        Known (#32)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 19_U and 31_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.2854 Dev= 0.87% S= 26.17 time= 12.88
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  31.42

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1366 steps. Energy=    -447.1767411       time=      14.47
 Minus side of path:                    1387 steps. Energy=    -448.7066256       time=      14.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.1767411 0.25750         -446.9192390  1.7874         -448.7066256  36.013  13.754   2.681  81.314
        Known (#31)                                             *NEW* (Placed in 33)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 33 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     11341.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.36    32     3       19.10    33 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 32_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 4.1521 Dev= 0.94% S= 16.93 time= 4.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  22.17

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1161 steps. Energy=    -452.7143081       time=      11.53
 Minus side of path:                    1190 steps. Energy=    -453.4694566       time=      11.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7143081  2.4129         -450.3013671  3.1681         -453.4694566   6.767   5.851  42.448   5.136
        Known (#2)                                              *NEW* (Placed in 34)
 Unconnected minimum 34 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 3_U and 33_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.5626 Dev= 0.26% S= 20.11 time= 6.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  27.20
 isnewts> transition state is the same as number       15 energy=     -446.6848890296
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 34 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     11216.    
 decide> The unconnected minima in the chain and their distances are:
    34       15.10    32    11       19.81    33 
 

 tryconnect> 140-iteration DNEB run for minima 32_U and 34_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0393 Dev= 0.11% S= 15.18 time= 4.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=  43.27

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1260 steps. Energy=    -453.5935009       time=      12.90
 Minus side of path:                    1225 steps. Energy=    -453.4694566       time=      12.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.5935009 0.39467         -453.1988325 0.27062         -453.4694566  11.995  10.972   2.798  77.905
        *NEW* (Placed in 35)                                    Known (#34)
 Unconnected minimum 35 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 11_U and 33_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1467 Dev= 0.30% S= 21.07 time= 6.62
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.28
 isnewts> transition state is the same as number       27 energy=     -447.8664553860
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 42 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1309 steps. Energy=    -450.1888069       time=      13.65
 Minus side of path:                    1295 steps. Energy=    -451.5890534       time=      13.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1888069  2.3224         -447.8664554  3.7226         -451.5890534  10.952  10.321   6.341  34.379
        Known (#27)                                             Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 35 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     13742.    
 decide> The unconnected minima in the chain and their distances are:
    34       16.37    28    19       21.07    33 
 

 tryconnect> 140-iteration DNEB run for minima 28_U and 34_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0841 Dev= 0.26% S= 16.86 time= 4.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  23.70
 isnewts> transition state is the same as number       36 energy=     -450.8274321140
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1274 steps. Energy=    -454.0312161       time=      13.13
 Minus side of path:                    1283 steps. Energy=    -453.1982270       time=      13.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0312161  3.2038         -450.8274321  2.3708         -453.1982270   7.042   5.821  40.808   5.342
        Known (#32)                                             Known (#28)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 19_U and 33_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0186 Dev= 0.11% S= 21.25 time= 9.48
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  65.03

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                    1265 steps. Energy=    -448.7066256       time=      12.95
 Minus side of path:                    1390 steps. Energy=    -448.9648193       time=      14.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.7066256 0.19905         -448.5075718 0.45725         -448.9648193  23.166  21.756   1.993 109.389
        Known (#33)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 35 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     4578.2    
 decide> The unconnected minima in the chain and their distances are:
    35       16.60    32 
 

 tryconnect> 140-iteration DNEB run for minima 32_S and 35_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 4.6470 Dev= 0.29% S= 16.70 time= 4.26
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=  78.70

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                    1286 steps. Energy=    -454.0312161       time=      13.29
 Minus side of path:                    1229 steps. Energy=    -453.6472916       time=      12.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0312161 0.46596         -453.5652575 0.82034E-01     -453.6472916  15.466  14.570   2.315  94.163
        Known (#32)                                             *NEW* (Placed in 36)
 Unconnected minimum 36 found its way to S set.

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                    1250 steps. Energy=    -453.5935008       time=      12.75
 Minus side of path:                    1285 steps. Energy=    -454.0312161       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.5935008 0.17157         -453.4219297 0.60929         -454.0312161  17.756  16.611   4.424  49.271
        Known (#35)                                             Known (#32)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  30     -442.2167612  1.8398        -440.3769381  6.5138        -446.8907705  28.615  24.648  12.265  17.774
  34     -446.8907705 0.39691        -446.4938576 0.68288        -447.1767411  40.165  34.988   1.998 109.097
  39     -447.1767411 0.25750        -446.9192390  1.7874        -448.7066256  36.013  13.754   2.681  81.314
  44     -448.7066256 0.19905        -448.5075718 0.45725        -448.9648193  23.166  21.756   1.993 109.389
  20     -448.9648193 0.14232E-02    -448.9633961 0.16123E-01    -448.9795187   4.615   4.541   2.468  88.327
  15     -448.9795187  2.2946        -446.6848890  3.7365        -450.4213569  11.540  11.039   5.428  40.164
  19     -450.4213569  2.0063        -448.4150557  3.1740        -451.5890534   8.643   8.030  18.176  11.994
  10     -451.5890534  1.2114        -450.3776755 0.72014        -451.0978109  40.329  34.481   1.680 129.797
  17     -451.0978109 0.35658E-01    -451.0621528 0.39819        -451.4603431  13.893  12.679   1.855 117.543
  23     -451.4603431 0.65029E-01    -451.3953141  2.5999        -453.9951973  30.827  29.858   1.663 131.095
  18     -453.9951973 0.48532        -453.5098757 0.50007        -454.0099452  27.380  25.596   1.707 127.676
  11     -454.0099452  1.1895        -452.8204494  1.8069        -454.6273370  40.717  25.480   2.010 108.433
  22     -454.6273370 0.95577E-01    -454.5317603 0.57350        -455.1052565  13.840  12.532   2.884  75.602
  16     -455.1052565  3.1918        -451.9134113  2.3991        -454.3125555   6.661   5.764  41.312   5.277
  29     -454.3125555  3.1362        -451.1763115  2.0219        -453.1982270   9.700   8.864  10.591  20.583
  36     -453.1982270  2.3708        -450.8274321  3.2038        -454.0312161   7.041   5.820  41.003   5.317
  46     -454.0312161 0.60929        -453.4219297 0.17157        -453.5935009  17.756  16.611   4.424  49.271
  41     -453.5935009 0.39467        -453.1988325 0.27062        -453.4694566  11.995  10.972   2.798  77.905
  40     -453.4694566  3.1681        -450.3013671  2.4129        -452.7143081   6.767   5.851  42.448   5.136

 Number of TS in the path       =     19
 Number of cycles               =     17

 Elapsed time=                              6525.09
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            566102 time=        4230.79 %= 64.8
 OPTIM> # of energy+gradient+Hessian calls=      4011 time=        1096.59 %= 16.8
