
 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 05/24/2012 at 10:48:16
  [-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=    -536.0490186     RMS force=    0.8951276714E-06
 OPTIM> Final energy  =    -533.2436406     RMS force=    0.9741908801E-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=     5638.6    
 decide> The unconnected minima in the chain and their distances are:
     2       17.80     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.4067 Dev= 1.17% S= 22.25 time= 1.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.13

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     673 steps. Energy=    -534.9029010       time=       1.68
 Minus side of path:                     668 steps. Energy=    -536.0490186       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9029010 0.96980         -533.9331034  2.1159         -536.0490186  14.590  12.278   5.230  20.460
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2121.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.85     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 4.0621 Dev= 0.49% S= 18.33 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.57

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     619 steps. Energy=    -535.1460474       time=       1.56
 Minus side of path:                     614 steps. Energy=    -534.8444019       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1460474 0.64019         -534.5058607 0.33854         -534.8444019   9.293   7.604   3.070  34.848
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1465.3    
 decide> The unconnected minima in the chain and their distances are:
     2        6.56     4     5       10.58     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8621 Dev= 1.25% S= 8.06 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     610 steps. Energy=    -533.2436406       time=       1.52
 Minus side of path:                     652 steps. Energy=    -535.1460474       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2436406 0.52212         -532.7215209  2.4245         -535.1460474   9.990   6.566  15.898   6.730
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 2.0746 Dev= 2.45% S= 15.76 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.99

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     633 steps. Energy=    -538.0678732       time=       1.55
 Minus side of path:                     638 steps. Energy=    -538.0726647       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7148         -535.3530426  2.7196         -538.0726647  16.363  10.169  15.411   6.943
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1577.1    
 decide> The unconnected minima in the chain and their distances are:
     4       11.64     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 4_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 3.6888 Dev= 2.28% S= 16.66 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.80

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     632 steps. Energy=    -535.1460474       time=       1.57
 Minus side of path:                     615 steps. Energy=    -534.8444019       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1460474 0.64019         -534.5058607 0.33854         -534.8444019   9.293   7.604   3.070  34.851
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1035.7    
 decide> The unconnected minima in the chain and their distances are:
     5        9.91     9     9        3.95     3 
 

 checkpair> Energies of the minima in the pair     5    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 8.3649 Dev= 1.14% S= 13.65 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.91

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     605 steps. Energy=    -534.8951283       time=       1.51
 Minus side of path:                     604 steps. Energy=    -535.1633096       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8951283  9.9722         -524.9229067  10.240         -535.1633096   6.241   3.374  35.874   2.983
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0351 Dev= 0.05% S= 3.97 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     617 steps. Energy=    -534.8951283       time=       1.52
 Minus side of path:                     542 steps. Energy=    -534.8444019       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8951283 0.50732E-01     -534.8443962 0.56344E-05     -534.8444019   3.463   3.459   4.165  25.689
        *NEW* (Placed in 12)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     987.23    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91     8    12        2.35     3 
 

 checkpair> Energies of the minima in the pair     4    8 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 6.4718 Dev= 0.63% S= 13.99 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     610 steps. Energy=    -535.1460474       time=       1.50
 Minus side of path:                     630 steps. Energy=    -535.3307416       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1460474  10.171         -524.9751812  10.356         -535.3307416  13.160   4.287  22.907   4.671
        Known (#8)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0298 Dev= 0.01% S= 2.38 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     581 steps. Energy=    -534.8951283       time=       1.42
 Minus side of path:                     576 steps. Energy=    -534.9029010       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8951283 0.45184E-02     -534.8906099 0.12291E-01     -534.9029010   2.383   2.351  18.500   5.784
        Known (#12)                                             Known (#3)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     988.45    
 decide> The unconnected minima in the chain and their distances are:
     5        2.38    11    10        9.92    12 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 3.3249 Dev= 5.82% S= 3.11 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.63

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     595 steps. Energy=    -534.8951283       time=       1.46
 Minus side of path:                     537 steps. Energy=    -534.8444019       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8951283 0.50732E-01     -534.8443962 0.56384E-05     -534.8444019   3.463   3.459   4.165  25.689
        Known (#10)                                             Known (#5)
 Unconnected minimum 10 found its way to F set.

 checkpair> Energies of the minima in the pair    10   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.5838 Dev= 2.91% S= 14.27 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.79

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     606 steps. Energy=    -534.9029010       time=       1.51
 Minus side of path:                     617 steps. Energy=    -538.8653489       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9029010 0.63762         -534.2652808  4.6001         -538.8653489  10.550   9.477   2.029  52.744
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     987.87    
 decide> The unconnected minima in the chain and their distances are:
    10        2.35    14    14        9.92     3 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0774 Dev= 0.05% S= 2.38 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.03

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     573 steps. Energy=    -534.9029010       time=       1.40
 Minus side of path:                     550 steps. Energy=    -534.8951283       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9029010 0.12291E-01     -534.8906099 0.45184E-02     -534.8951283   2.383   2.351  18.497   5.785
        Known (#14)                                             Known (#10)
 Unconnected minimum 14 found its way to F set.

 checkpair> Energies of the minima in the pair     3   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.9573 Dev= 3.24% S= 14.19 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.00

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     612 steps. Energy=    -534.9029010       time=       1.50
 Minus side of path:                     628 steps. Energy=    -538.8653489       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9029010 0.63762         -534.2652808  4.6001         -538.8653489  10.550   9.477   2.029  52.740
        Known (#3)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     974.20    
 decide> The unconnected minima in the chain and their distances are:
    15        9.91    16 
 

 checkpair> Energies of the minima in the pair    15   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 15_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.1291 Dev= 2.54% S= 14.26 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.71

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     638 steps. Energy=    -538.8653489       time=       1.58
 Minus side of path:                     616 steps. Energy=    -538.7455757       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.8653489  8.6100         -530.2553443  8.4902         -538.7455757  10.366   9.913   3.685  29.038
        Known (#16)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1057.9    
 decide> The unconnected minima in the chain and their distances are:
    14       10.19    12 
 

 tryconnect> 105-iteration DNEB run for minima 12_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.9235 Dev= 1.66% S= 15.72 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.32

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     585 steps. Energy=    -537.8167324       time=       1.44
 Minus side of path:                     619 steps. Energy=    -538.0678732       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.8167324 0.71893E-01     -537.7448392 0.32303         -538.0678732  11.727  11.600   6.397  16.728
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1057.9    
 decide> The unconnected minima in the chain and their distances are:
    10       10.19     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 4.5768 Dev= 2.85% S= 15.81 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.83
 isnewts> transition state is the same as number        4 energy=     -535.3530426455
 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:                     631 steps. Energy=    -538.0678732       time=       1.56
 Minus side of path:                     639 steps. Energy=    -538.0726647       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7148         -535.3530426  2.7196         -538.0726647  16.364  10.167  15.419   6.939
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1058.8    
 decide> The unconnected minima in the chain and their distances are:
    11       10.19     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.6683 Dev= 4.70% S= 15.68 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.18

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     642 steps. Energy=    -538.0678732       time=       1.59
 Minus side of path:                     644 steps. Energy=    -538.0726647       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7068         -535.3610956  2.7116         -538.0726647  16.837  10.176  15.567   6.874
        Known (#19)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1121.9    
 decide> The unconnected minima in the chain and their distances are:
    11       10.39    12 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.3816 Dev= 3.93% S= 15.75 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.54
 isnewts> transition state is the same as number       17 energy=     -535.3610955530
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     651 steps. Energy=    -538.0678732       time=       1.62
 Minus side of path:                     644 steps. Energy=    -538.0726647       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7068         -535.3610956  2.7116         -538.0726647  16.838  10.173  15.577   6.869
        Known (#19)                                             Known (#20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1125.6    
 decide> The unconnected minima in the chain and their distances are:
    10       10.40     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.7853 Dev= 2.37% S= 15.70 time= 0.58
 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=  22.77
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1125.6    
 decide> The unconnected minima in the chain and their distances are:
     5       10.40    12 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.9175 Dev= 2.61% S= 15.64 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=   6.79
 isnewts> transition state is the same as number        4 energy=     -535.3530426455
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1183.5    
 decide> The unconnected minima in the chain and their distances are:
    14       10.58     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.8718 Dev= 0.13% S= 15.60 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.20

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     645 steps. Energy=    -538.0678732       time=       1.61
 Minus side of path:                     632 steps. Energy=    -538.0726647       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7148         -535.3530426  2.7196         -538.0726647  16.363  10.168  15.415   6.941
        Known (#19)                                             Known (#20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1185.1    
 decide> The unconnected minima in the chain and their distances are:
    11       10.58     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 1.4165 Dev= 1.21% S= 15.40 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   9.57
 isnewts> transition state is the same as number       17 energy=     -535.3610955528
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1212.8    
 decide> The unconnected minima in the chain and their distances are:
     4       10.66    13 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 3.9254 Dev= 2.97% S= 15.51 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.78

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     627 steps. Energy=    -535.3307416       time=       1.54
 Minus side of path:                     639 steps. Energy=    -535.1460474       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3307416  4.6823         -530.6484407  4.4976         -535.1460474  17.307  10.815  12.469   8.582
        Known (#13)                                             Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -536.0490186  2.1159        -533.9331034 0.96980        -534.9029010  14.590  12.278   5.230  20.460
   9     -534.9029010 0.12291E-01    -534.8906099 0.45184E-02    -534.8951283   2.383   2.351  18.500   5.784
   7     -534.8951283 0.50732E-01    -534.8443962 0.56347E-05    -534.8444019   3.463   3.459   4.165  25.689
   5     -534.8444019 0.33854        -534.5058607 0.64019        -535.1460474   9.293   7.604   3.070  34.851
   8     -535.1460474  10.171        -524.9751812  10.356        -535.3307416  13.160   4.287  22.907   4.671
  20     -535.3307416  4.6823        -530.6484407  4.4976        -535.1460474  17.307  10.815  12.469   8.582
   3     -535.1460474  2.4245        -532.7215209 0.52212        -533.2436406   9.990   6.566  15.898   6.730

 Number of TS in the path       =      7
 Number of cycles               =     18

 Elapsed time=                               244.04
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             48190 time=          96.77 %= 39.7
 OPTIM> # of energy+gradient+Hessian calls=      1670 time=          90.04 %= 36.9
