
 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 05/28/2012 at 09:37:43
  [-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 = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 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    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
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>  321 Cartesian coordinates will be optimised for  107 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -536.0612520     RMS force=    0.8034425853E-06
 OPTIM> Final energy  =    -534.6108661     RMS force=    0.9547585235E-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=     1886.5    
 decide> The unconnected minima in the chain and their distances are:
     2       12.36     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 2.4372 Dev= 0.91% S= 17.86 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     640 steps. Energy=    -535.2997683       time=       1.57
 Minus side of path:                     643 steps. Energy=    -535.2950238       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  2.7216         -532.5781963  2.7168         -535.2950238  16.392  10.171  15.414   6.942
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3772.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.36     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.5677 Dev= 4.05% S= 23.81 time= 37.03
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.55

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     620 steps. Energy=    -536.0612520       time=       1.54
 Minus side of path:                     620 steps. Energy=    -535.9886668       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0612520  8.5250         -527.5362108  8.4525         -535.9886668   3.573   3.085  45.069   2.374
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1395.3    
 decide> The unconnected minima in the chain and their distances are:
     2        7.50     5     5        9.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.1146 Dev= 1.81% S= 9.42 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.12

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     655 steps. Energy=    -535.3086586       time=       1.62
 Minus side of path:                     609 steps. Energy=    -534.6108661       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3086586 0.84884         -534.4598233 0.15104         -534.6108661   7.079   5.992  26.820   3.990
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.7533 Dev= 3.62% S= 14.45 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.90

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     623 steps. Energy=    -535.8955494       time=       1.52
 Minus side of path:                     655 steps. Energy=    -536.0612520       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.8955494  8.5554         -527.3401700  8.7211         -536.0612520  11.872  11.206   3.060  34.964
        *NEW* (Placed in 8)                                     Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1140.8    
 decide> The unconnected minima in the chain and their distances are:
     7        3.46     5     6       10.32     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0618 Dev= 0.22% S= 3.52 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.67

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     639 steps. Energy=    -536.0612520       time=       1.58
 Minus side of path:                     571 steps. Energy=    -535.3086586       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0612520 0.75544         -535.3058159 0.28427E-02     -535.3086586   3.538   3.461  15.647   6.838
        Known (#5)                                              Known (#7)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.3726 Dev= 2.39% S= 15.69 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   8.21

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     648 steps. Energy=    -535.2997683       time=       1.60
 Minus side of path:                     645 steps. Energy=    -535.2950238       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  2.7108         -532.5889684  2.7061         -535.2950238  16.862  10.182  15.561   6.876
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1142.9    
 decide> The unconnected minima in the chain and their distances are:
     7       10.46     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.9951 Dev= 2.78% S= 15.66 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.97
 isnewts> transition state is the same as number        5 energy=     -535.3058158826
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     573 steps. Energy=    -535.3086586       time=       1.38
 Minus side of path:                     636 steps. Energy=    -536.0612520       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3086586 0.28427E-02     -535.3058159 0.75544         -536.0612520   3.538   3.461  15.649   6.837
        Known (#7)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1948.3    
 decide> The unconnected minima in the chain and their distances are:
     5        9.91     1 
 

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 1_S and 5_F using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 770 RMS= 0.2818 Dev= 2.48% S= 18.75 time= 33.04
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.16

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     589 steps. Energy=    -535.9886668       time=       1.44
 Minus side of path:                     608 steps. Energy=    -536.0612520       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9886668  8.4525         -527.5362108  8.5250         -536.0612520   3.573   3.085  45.076   2.374
        *NEW* (Placed in 11)                                    Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     973.92    
 decide> The unconnected minima in the chain and their distances are:
     6        9.91    11 
 

 checkpair> Energies of the minima in the pair     6   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.4546 Dev= 2.20% S= 14.19 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.64

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     644 steps. Energy=    -536.0612520       time=       1.57
 Minus side of path:                     609 steps. Energy=    -535.9886668       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0612520  9.2751         -526.7861153  9.2026         -535.9886668   8.015   3.088  45.193   2.368
        Known (#1)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1099.3    
 decide> The unconnected minima in the chain and their distances are:
     5       10.32    11 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.3950 Dev= 4.48% S= 15.72 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   7.05

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     647 steps. Energy=    -535.2997683       time=       1.57
 Minus side of path:                     642 steps. Energy=    -535.2950238       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  2.7108         -532.5889684  2.7061         -535.2950238  16.862  10.178  15.577   6.869
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1301.9    
 decide> The unconnected minima in the chain and their distances are:
     7       10.92    11 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 2.0799 Dev= 1.89% S= 16.37 time= 0.57
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1947.8    
 decide> The unconnected minima in the chain and their distances are:
     6        9.91    11 
 

 checkpair> Energies of the minima in the pair     6   11 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 6_F and 11_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 770 RMS= 0.3373 Dev= 6.06% S= 20.85 time= 32.94
 Following    2 images are candidates for TS:    9   15  
 Converged to TS (number of iterations):        118
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  15.21

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     604 steps. Energy=    -535.0133360       time=       1.49
 Minus side of path:                     666 steps. Energy=    -535.9886668       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0133360 0.22266E-01     -534.9910698 0.99760         -535.9886668   8.250   8.095   3.958  27.031
        *NEW* (Placed in 12)                                    Known (#6)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     673 steps. Energy=    -536.0612520       time=       1.72
 Minus side of path:                     623 steps. Energy=    -535.8955494       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0612520  8.7211         -527.3401700  8.5554         -535.8955494  11.872  11.206   3.062  34.940
        Known (#1)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     974.31    
 decide> The unconnected minima in the chain and their distances are:
     8        9.91    13 
 

 checkpair> Energies of the minima in the pair     8   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.4720 Dev= 4.11% S= 14.21 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.23
 isnewts> transition state is the same as number        4 energy=     -527.3401699694
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     679 steps. Energy=    -536.0612520       time=       1.70
 Minus side of path:                     630 steps. Energy=    -535.8955494       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0612520  8.7211         -527.3401700  8.5554         -535.8955494  11.872  11.206   3.060  34.963
        Known (#5)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1794.1    
 decide> The unconnected minima in the chain and their distances are:
    12       12.15     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.9352 Dev= 1.12% S= 16.03 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.54

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     601 steps. Energy=    -535.0276278       time=       1.48
 Minus side of path:                     619 steps. Energy=    -535.2997683       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.79105E-01     -534.9485230 0.35125         -535.2997683  12.227  12.088   6.432  16.637
        *NEW* (Placed in 14)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1411.6    
 decide> The unconnected minima in the chain and their distances are:
    12       10.12    14    14        7.22     1 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.4589 Dev= 2.64% S= 15.66 time= 0.52
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.03

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     591 steps. Energy=    -535.0276278       time=       1.42
 Minus side of path:                     640 steps. Energy=    -536.0612520       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.84725E-02     -535.0191553  1.0421         -536.0612520   7.312   7.216   3.387  31.593
        *NEW* (Placed in 15)                                    Known (#5)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1276 Dev= 0.02% S= 7.26 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.75
 isnewts> transition state is the same as number       14 energy=     -534.9485230137
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     597 steps. Energy=    -535.0276278       time=       1.48
 Minus side of path:                     607 steps. Energy=    -535.2997683       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.79105E-01     -534.9485230 0.35125         -535.2997683  12.227  12.089   6.425  16.653
        Known (#14)                                             Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1359.9    
 decide> The unconnected minima in the chain and their distances are:
    15        9.91    14    14        7.28    13 
 

 checkpair> Energies of the minima in the pair    14   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 14_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.8875 Dev= 3.82% S= 14.55 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.84
 isnewts> transition state is the same as number       12 energy=     -527.3401699694
 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:                     613 steps. Energy=    -535.8955494       time=       1.53
 Minus side of path:                     673 steps. Energy=    -536.0612520       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.8955494  8.5554         -527.3401700  8.7211         -536.0612520  11.872  11.206   3.056  35.016
        Known (#13)                                             Known (#1)
 Alternative path found between members of the S set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7082 Dev= 0.17% S= 7.64 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     534 steps. Energy=    -535.4149269       time=       1.28
 Minus side of path:                     648 steps. Energy=    -536.0612520       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4149269 0.16056E-01     -535.3988712 0.66238         -536.0612520  11.194  11.000   3.433  31.167
        *NEW* (Placed in 16)                                    Known (#1)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1021.4    
 decide> The unconnected minima in the chain and their distances are:
     8       10.07    16 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 16_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.9633 Dev= 3.60% S= 15.43 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.59
 isnewts> transition state is the same as number        6 energy=     -532.5889684163
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     647 steps. Energy=    -535.2997683       time=       1.67
 Minus side of path:                     632 steps. Energy=    -535.2950238       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  2.7108         -532.5889684  2.7061         -535.2950238  16.859  10.169  15.623   6.849
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 16 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1653.5    
 decide> The unconnected minima in the chain and their distances are:
    15       11.83    16 
 

 tryconnect> 105-iteration DNEB run for minima 15_F and 16_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.8832 Dev= 0.94% S= 16.65 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.22
 isnewts> transition state is the same as number        1 energy=     -532.5781962559
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     649 steps. Energy=    -535.2997683       time=       1.60
 Minus side of path:                     650 steps. Energy=    -535.2950238       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  2.7216         -532.5781963  2.7168         -535.2950238  16.392  10.173  15.397   6.949
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1671.7    
 decide> The unconnected minima in the chain and their distances are:
    15       11.87    13 
 

 tryconnect> 105-iteration DNEB run for minima 13_S and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 2.6959 Dev= 0.37% S= 16.73 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.25
 isnewts> transition state is the same as number        1 energy=     -532.5781962559
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1692.7    
 decide> The unconnected minima in the chain and their distances are:
    15       11.92     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.5089 Dev= 0.56% S= 16.00 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.72
 isnewts> transition state is the same as number        1 energy=     -532.5781962559
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     1733.4    
 decide> The unconnected minima in the chain and their distances are:
    12       11.07     3     4        1.73     9    14        7.19    16 
 

 tryconnect> 105-iteration DNEB run for minima 3_U and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3306 Dev= 0.30% S= 11.50 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.52

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     581 steps. Energy=    -535.0276278       time=       1.41
 Minus side of path:                     605 steps. Energy=    -535.2997683       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.79105E-01     -534.9485230 0.35125         -535.2997683  12.227  12.089   6.430  16.641
        Known (#15)                                             Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5317 Dev= 3.29% S= 2.30 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.28

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     590 steps. Energy=    -535.2997683       time=       1.42
 Minus side of path:                     603 steps. Energy=    -535.2950238       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  8.7795         -526.5202212  8.7748         -535.2950238   2.464   1.727  94.764   1.129
        Known (#9)                                              Known (#4)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4859 Dev= 0.04% S= 7.24 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.24
 isnewts> transition state is the same as number       18 energy=     -535.3988711920
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     531 steps. Energy=    -535.4149269       time=       1.26
 Minus side of path:                     620 steps. Energy=    -536.0612520       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4149269 0.16056E-01     -535.3988712 0.66238         -536.0612520  11.195  11.001   3.412  31.357
        Known (#16)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 16 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     574.83    
 decide> The unconnected minima in the chain and their distances are:
    14        8.31    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3092 Dev= 0.12% S= 8.65 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  10.09

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     593 steps. Energy=    -535.0276278       time=       1.44
 Minus side of path:                     649 steps. Energy=    -536.0612520       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.84725E-02     -535.0191553  1.0421         -536.0612520   7.312   7.216   3.388  31.580
        Known (#14)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  24     -536.0612520  1.0421        -535.0191553 0.84725E-02    -535.0276278   7.312   7.216   3.388  31.580
  14     -535.0276278 0.79105E-01    -534.9485230 0.35125        -535.2997683  12.227  12.088   6.432  16.637
  22     -535.2997683  8.7795        -526.5202212  8.7748        -535.2950238   2.464   1.727  94.764   1.129
   1     -535.2950238  2.7168        -532.5781963  2.7216        -535.2997683  16.392  10.171  15.414   6.942
  21     -535.2997683 0.35125        -534.9485230 0.79105E-01    -535.0276278  12.227  12.089   6.430  16.641
  15     -535.0276278 0.84725E-02    -535.0191553  1.0421        -536.0612520   7.312   7.216   3.387  31.593
   5     -536.0612520 0.75544        -535.3058159 0.28427E-02    -535.3086586   3.538   3.461  15.647   6.838
   3     -535.3086586 0.84884        -534.4598233 0.15104        -534.6108661   7.079   5.992  26.820   3.990

 Number of TS in the path       =      8
 Number of cycles               =     20

 Elapsed time=                               361.90
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            107077 time=         212.55 %= 58.7
 OPTIM> # of energy+gradient+Hessian calls=      1593 time=          86.25 %= 23.8
