
 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 21:01:21
  [-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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -448.1337176     RMS force=    0.9712819871E-06
 OPTIM> Final energy  =    -451.6606536     RMS force=    0.9671631547E-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=    0.20591E+06
 decide> The unconnected minima in the chain and their distances are:
     2       59.05     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 2_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 595 RMS= 0.0616 Dev= 5.90% S= 70.72 time= 77.04
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         71
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 209.10

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1292 steps. Energy=    -450.5744434       time=      15.33
 Minus side of path:                    1278 steps. Energy=    -450.1659579       time=      15.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5744434 0.82714         -449.7473053 0.41865         -450.1659579   8.114   7.790  20.369  10.702
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.28185E+06
 decide> The unconnected minima in the chain and their distances are:
     2       58.27     3     4       43.80     1 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 3_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 595 RMS= 0.0260 Dev= 2.83% S= 67.78 time= 77.77
 Following    2 images are candidates for TS:   11   17  
 Converged to TS (number of iterations):        133
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time= 122.55

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    2144 steps. Energy=    -456.8879442       time=      35.23
 Minus side of path:                    1589 steps. Energy=    -452.0258400       time=      22.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.8879442  5.9395         -450.9484922  1.0773         -452.0258400  91.119  75.761   1.862 117.089
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1366 steps. Energy=    -451.2258377       time=      17.41
 Minus side of path:                    1268 steps. Energy=    -450.5744434       time=      15.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2258377 0.70929         -450.5165434 0.57900E-01     -450.5744434  20.939  20.493   1.936 112.627
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 1_S and 4_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0397 Dev= 0.79% S= 47.27 time= 45.24
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  99.03

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1377 steps. Energy=    -449.2035623       time=      15.03
 Minus side of path:                    1397 steps. Energy=    -450.7134445       time=      15.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2035623 0.27335         -448.9302158  1.7832         -450.7134445  37.961  13.822   2.821  77.287
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.26875E+06
 decide> The unconnected minima in the chain and their distances are:
     2       57.93     6     6       42.04     1 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 6_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 595 RMS= 0.0502 Dev= 2.97% S= 67.23 time= 75.99
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=  79.29

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1320 steps. Energy=    -452.3902826       time=      14.52
 Minus side of path:                    1289 steps. Energy=    -451.8426369       time=      14.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3902826 0.70318         -451.6871022 0.15553         -451.8426369  35.637  30.947   1.957 111.388
        *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 6_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0528 Dev= 1.70% S= 46.02 time= 38.34
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  67.66

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    2829 steps. Energy=    -450.0750709       time=      56.90
 Minus side of path:                    1321 steps. Energy=    -448.1337176       time=      18.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0750709  1.9702         -448.1048952 0.28822E-01     -448.1337176  63.690  59.797   2.050 106.335
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.12965E+06
 decide> The unconnected minima in the chain and their distances are:
     2       42.16    10    11       37.97     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 10_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0147 Dev= 0.14% S= 43.56 time= 38.90
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        196
 DNEB run yielded 1 true transition state(s) time= 125.50

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1330 steps. Energy=    -453.2936598       time=      16.46
 Minus side of path:                    2707 steps. Energy=    -456.8879442       time=      52.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2936598  2.1490         -451.1446925  5.7433         -456.8879442  86.317  67.363   2.035 107.121
        *NEW* (Placed in 13)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 11_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0469 Dev= 1.64% S= 41.76 time= 32.44
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):        132
 Converged to TS (number of iterations):        111
 DNEB run yielded 2 true transition state(s) time= 143.99
 isnewts> transition state is the same as number        6 energy=     -448.1048952139
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -450.9484921583
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1306 steps. Energy=    -448.1337176       time=      15.70
 Minus side of path:                    2856 steps. Energy=    -450.0750709       time=      56.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1337176 0.28822E-01     -448.1048952  1.9702         -450.0750709  63.695  59.802   2.053 106.203
        Known (#1)                                              Known (#12)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2127 steps. Energy=    -456.8879442       time=      34.40
 Minus side of path:                    1600 steps. Energy=    -452.0258400       time=      22.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.8879442  5.9395         -450.9484922  1.0773         -452.0258400  91.090  75.746   1.864 116.978
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=    0.17818E+06
 decide> The unconnected minima in the chain and their distances are:
     2       40.00    13     6       16.80    11    11       37.97     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 13_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.1057 Dev= 0.61% S= 43.17 time= 32.64
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        203
 DNEB run yielded 1 true transition state(s) time= 110.46

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1383 steps. Energy=    -451.6606536       time=      16.40
 Minus side of path:                    2298 steps. Energy=    -456.0939547       time=      34.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6606536 0.31783         -451.3428195  4.7511         -456.0939547  84.179  76.141   2.825  77.168
        Known (#2)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 6_U and 11_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0626 Dev= 0.70% S= 17.54 time= 6.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  46.64
 isnewts> transition state is the same as number        2 energy=     -450.9484921583
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 805-iteration DNEB run for minima 1_S and 11_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0641 Dev= 5.71% S= 43.49 time= 139.92
 Following    2 images are candidates for TS:    5   13  
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         91
 DNEB run yielded 2 true transition state(s) time= 114.56
 isnewts> transition state is the same as number        6 energy=     -448.1048952124
 tryconnect> Will not repeat search for TS      1 same as TS      6
 isnewts> transition state is the same as number        2 energy=     -450.9484921583
 tryconnect> Will not repeat search for TS      2 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.17263E+06
 decide> The unconnected minima in the chain and their distances are:
    14       28.86     5     6       42.04     1 
 

 tryconnect> 280-iteration DNEB run for minima 5_U and 14_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0443 Dev= 0.51% S= 29.84 time= 16.97
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  68.56

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1293 steps. Energy=    -456.2640427       time=      16.41
 Minus side of path:                    1364 steps. Energy=    -456.0899029       time=      16.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2640427 0.56835         -455.6956938 0.39421         -456.0899029  26.696  23.510   2.205  98.847
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0512 Dev= 4.95% S= 50.03 time= 141.12
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  54.60
 isnewts> transition state is the same as number        6 energy=     -448.1048952124
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=    0.16860E+06
 decide> The unconnected minima in the chain and their distances are:
    14        1.56    16    15       25.22     5     6       38.94     3     3       45.39     1 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0034 Dev= 0.00% S= 1.56 time= 1.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  23.28

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1077 steps. Energy=    -456.0939547       time=      10.71
 Minus side of path:                    1051 steps. Energy=    -456.0899029       time=      10.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0939547 0.94747E-02     -456.0844799 0.54230E-02     -456.0899029   1.571   1.559   2.582  84.416
        Known (#14)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 5_U and 15_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0568 Dev= 0.34% S= 26.09 time= 13.09
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  68.72

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1136 steps. Energy=    -456.0634558       time=      11.34
 Minus side of path:                    1310 steps. Energy=    -456.2761540       time=      13.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0634558 0.50446E-01     -456.0130101 0.26314         -456.2761540  16.806  16.277   2.056 106.028
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 3_U and 6_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0800 Dev= 0.16% S= 39.57 time= 32.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  26.86
 isnewts> transition state is the same as number        3 energy=     -450.5165434016
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1301 steps. Energy=    -450.5744434       time=      17.46
 Minus side of path:                    1358 steps. Energy=    -451.2258377       time=      17.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5744434 0.57900E-01     -450.5165434 0.70929         -451.2258377  20.940  20.493   1.935 112.637
        Known (#3)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 1_S and 3_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0321 Dev= 1.31% S= 48.51 time= 45.58
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  70.71

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1287 steps. Energy=    -451.6649225       time=      15.22
 Minus side of path:                    1274 steps. Energy=    -452.0258400       time=      14.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6649225 0.48810         -451.1768212 0.84902         -452.0258400   9.051   8.322  16.717  13.041
        *NEW* (Placed in 19)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     89143.    
 decide> The unconnected minima in the chain and their distances are:
    15        3.82    18    18       26.42     5    19       41.34     1 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0111 Dev= 0.00% S= 3.82 time= 1.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  19.25

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1171 steps. Energy=    -456.2761540       time=      12.65
 Minus side of path:                    1145 steps. Energy=    -456.2640427       time=      12.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2761540 0.12156E-01     -456.2639976 0.45083E-04     -456.2640427   3.820   3.815   8.604  25.338
        Known (#18)                                             Known (#15)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 5_U and 18_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0878 Dev= 0.23% S= 27.20 time= 13.12
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  73.15
 isnewts> transition state is the same as number       13 energy=     -456.0130101094
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1163 steps. Energy=    -456.0634558       time=      14.22
 Minus side of path:                    1271 steps. Energy=    -456.2761540       time=      16.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0634558 0.50446E-01     -456.0130101 0.26314         -456.2761540  16.806  16.277   2.057 106.003
        Known (#17)                                             Known (#18)
 Alternative path found between members of the F set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 19_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0477 Dev= 1.20% S= 44.63 time= 38.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=  79.48

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1295 steps. Energy=    -448.5487574       time=      17.06
 Minus side of path:                    1650 steps. Energy=    -451.2919203       time=      23.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.5487574 0.57892E-01     -448.4908652  2.8011         -451.2919203  35.415  31.951   3.457  63.060
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     56876.    
 decide> The unconnected minima in the chain and their distances are:
    17       28.27     5    19       24.62    21    20       26.85     1 
 

 tryconnect> 280-iteration DNEB run for minima 5_U and 17_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0402 Dev= 0.12% S= 29.22 time= 17.22
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 119.28

 tryconnect> 245-iteration DNEB run for minima 19_U and 21_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0451 Dev= 0.20% S= 25.26 time= 13.16
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  56.51

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1282 steps. Energy=    -451.2919203       time=      14.82
 Minus side of path:                    1370 steps. Energy=    -452.1249155       time=      16.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2919203 0.26630E-01     -451.2652898 0.85963         -452.1249155  25.260  21.571   1.961 111.171
        Known (#21)                                             *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 20_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0146 Dev= 0.13% S= 27.03 time= 17.35
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  54.34

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1419 steps. Energy=    -448.8985101       time=      17.19
 Minus side of path:                    1449 steps. Energy=    -448.8224971       time=      18.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8985101 0.72779         -448.1707157 0.65178         -448.8224971  44.982  42.032   1.610 135.444
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 24 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     73266.    
 decide> The unconnected minima in the chain and their distances are:
    16       28.69     5     6       26.27    21    21       31.59     1 
 

 tryconnect> 280-iteration DNEB run for minima 5_U and 16_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0946 Dev= 0.33% S= 29.51 time= 17.28
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=  56.43

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1308 steps. Energy=    -458.1041619       time=      16.96
 Minus side of path:                    1236 steps. Energy=    -456.0939547       time=      14.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.1041619  2.2936         -455.8105583 0.28340         -456.0939547  22.781  18.978   2.643  82.479
        *NEW* (Placed in 25)                                    Known (#14)
 Unconnected minimum 25 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 6_U and 21_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0589 Dev= 0.18% S= 27.00 time= 13.41
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  42.90

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1289 steps. Energy=    -452.1249155       time=      13.98
 Minus side of path:                    1288 steps. Energy=    -452.4882342       time=      13.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1249155 0.45908         -451.6658378 0.82240         -452.4882342   9.243   8.673  18.447  11.818
        Known (#22)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 21_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0185 Dev= 0.89% S= 32.63 time= 21.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        161
 DNEB run yielded 1 true transition state(s) time=  98.14

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    2418 steps. Energy=    -451.2296999       time=      38.77
 Minus side of path:                    1331 steps. Energy=    -448.8224971       time=      15.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2296999  2.6423         -448.5874461 0.23505         -448.8224971  74.443  66.091   2.185  99.751
        *NEW* (Placed in 27)                                    Known (#24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 27 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     76656.    
 decide> The unconnected minima in the chain and their distances are:
    25       21.77     5    19       30.23    26    20       26.85     1 
 

 tryconnect> 210-iteration DNEB run for minima 5_U and 25_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0579 Dev= 0.38% S= 22.04 time= 9.76
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  28.06

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1174 steps. Energy=    -457.6888844       time=      13.18
 Minus side of path:                    1253 steps. Energy=    -456.8879442       time=      14.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6888844  1.5696         -456.1193316 0.76861         -456.8879442  20.746  17.811   3.339  65.282
        *NEW* (Placed in 28)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 19_U and 26_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0332 Dev= 0.20% S= 31.51 time= 21.62
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  37.75
 isnewts> transition state is the same as number       22 energy=     -451.6658378175
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1285 steps. Energy=    -452.4882342       time=      15.35
 Minus side of path:                    1272 steps. Energy=    -452.1249155       time=      15.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4882342 0.82240         -451.6658378 0.45908         -452.1249155   9.243   8.673  18.441  11.821
        Known (#26)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 20_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3877241475E-02
 Double-ended search iterations= 805 RMS= 0.0076 Dev= 1.48% S= 28.65 time= 139.55
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  61.58

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    2602 steps. Energy=    -450.0750709       time=      39.32
 Minus side of path:                    1794 steps. Energy=    -448.8224971       time=      21.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0750709  1.9068         -448.1682741 0.65422         -448.8224971  93.768  82.435   2.229  97.804
        Known (#12)                                             Known (#24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 28 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     35454.    
 decide> The unconnected minima in the chain and their distances are:
    25        7.72    28    19       19.91    11    11       27.21    21    20       19.10    24 
 

 tryconnect> 70-iteration DNEB run for minima 25_F and 28_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2498 Dev= 0.03% S= 7.77 time= 1.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  23.62

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1170 steps. Energy=    -457.6888844       time=      11.64
 Minus side of path:                    1118 steps. Energy=    -458.1041619       time=      10.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6888844 0.41424         -457.2746475 0.82951         -458.1041619   8.165   7.721   7.300  29.863
        Known (#28)                                             Known (#25)
 Unconnected minimum 28 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 11_U and 19_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0872 Dev= 0.54% S= 20.88 time= 6.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=  54.75
 isnewts> transition state is the same as number        2 energy=     -450.9484921583
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 280-iteration DNEB run for minima 11_U and 21_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1467 Dev= 0.56% S= 28.90 time= 16.96
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  67.58
 isnewts> transition state is the same as number        2 energy=     -450.9484921563
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 175-iteration DNEB run for minima 20_U and 24_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0169 Dev= 0.02% S= 19.16 time= 6.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=  43.37

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1262 steps. Energy=    -448.5487574       time=      13.08
 Minus side of path:                    1381 steps. Energy=    -448.8224971       time=      14.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.5487574 0.35470E-02     -448.5452104 0.27729         -448.8224971  20.037  19.105   2.162 100.840
        Known (#20)                                             Known (#24)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 28 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     28846.    
 decide> The unconnected minima in the chain and their distances are:
     6       30.67    26 
 

 tryconnect> 315-iteration DNEB run for minima 6_F and 26_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1859 Dev= 0.26% S= 31.45 time= 21.36
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  29.95

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1328 steps. Energy=    -452.4882342       time=      14.03
 Minus side of path:                    1281 steps. Energy=    -452.0258400       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4882342  1.5434         -450.9448515  1.0810         -452.0258400  32.053  30.671   2.255  96.683
        Known (#26)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -448.1337176 0.28822E-01    -448.1048952  1.9702        -450.0750709  63.690  59.797   2.050 106.335
  26     -450.0750709  1.9068        -448.1682741 0.65422        -448.8224971  93.768  82.435   2.229  97.804
  28     -448.8224971 0.27729        -448.5452104 0.35470E-02    -448.5487574  20.037  19.105   2.162 100.840
  18     -448.5487574 0.57892E-01    -448.4908652  2.8011        -451.2919203  35.415  31.951   3.457  63.060
  19     -451.2919203 0.26630E-01    -451.2652898 0.85963        -452.1249155  25.260  21.571   1.961 111.171
  22     -452.1249155 0.45908        -451.6658378 0.82240        -452.4882342   9.243   8.673  18.447  11.818
  29     -452.4882342  1.5434        -450.9448515  1.0810        -452.0258400  32.053  30.671   2.255  96.683
   2     -452.0258400  1.0773        -450.9484922  5.9395        -456.8879442  91.119  75.761   1.862 117.089
  24     -456.8879442 0.76861        -456.1193316  1.5696        -457.6888844  20.746  17.811   3.339  65.282
  27     -457.6888844 0.41424        -457.2746475 0.82951        -458.1041619   8.165   7.721   7.300  29.863
  21     -458.1041619  2.2936        -455.8105583 0.28340        -456.0939547  22.781  18.978   2.643  82.479
  10     -456.0939547  4.7511        -451.3428195 0.31783        -451.6606536  84.179  76.141   2.825  77.168

 Number of TS in the path       =     12
 Number of cycles               =     13

 Elapsed time=                              4697.95
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            299865 time=        2249.69 %= 47.9
 OPTIM> # of energy+gradient+Hessian calls=      3837 time=        1125.82 %= 24.0
