
 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 11:57:14
  [-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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -533.8533828     RMS force=    0.8614631591E-06
 OPTIM> Final energy  =    -535.4476289     RMS force=    0.9184127422E-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=     13623.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.88     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3001 Dev= 1.12% S= 31.25 time= 3.50
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):        103
 DNEB run yielded 2 true transition state(s) time=  16.33

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1010 steps. Energy=    -535.3856662       time=       2.91
 Minus side of path:                     602 steps. Energy=    -533.8533828       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3856662  2.4640         -532.9216254 0.93176         -533.8533828  21.729  18.650   2.211  48.397
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     839 steps. Energy=    -535.4476289       time=       2.29
 Minus side of path:                     653 steps. Energy=    -532.4239324       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4476289  4.1222         -531.3254647  1.0985         -532.4239324  28.163  26.179   2.204  48.539
        Known (#2)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     9907.9    
 decide> The unconnected minima in the chain and their distances are:
     4       21.48     3 
 

 tryconnect> 210-iteration DNEB run for minima 3_S and 4_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1995 Dev= 0.52% S= 27.13 time= 2.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   9.03

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     631 steps. Energy=    -534.9893465       time=       1.56
 Minus side of path:                     792 steps. Energy=    -534.7219901       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9893465  1.2013         -533.7880250 0.93397         -534.7219901  17.169  14.999   6.095  17.555
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     7096.8    
 decide> The unconnected minima in the chain and their distances are:
     2       17.43     5     6       12.18     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2075 Dev= 0.46% S= 18.79 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.18

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     629 steps. Energy=    -534.2822792       time=       1.57
 Minus side of path:                     608 steps. Energy=    -535.4476289       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2822792  2.1212         -532.1611069  3.2865         -535.4476289  18.195  13.031   4.295  24.915
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 6_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5392 Dev= 0.36% S= 17.32 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.24

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     651 steps. Energy=    -534.7219901       time=       1.65
 Minus side of path:                     664 steps. Energy=    -535.6518376       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  2.4643         -532.2576661  3.3942         -535.6518376  17.025  13.286   5.188  20.624
        Known (#6)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3868.6    
 decide> The unconnected minima in the chain and their distances are:
     7        9.65     5     5       14.37     3 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4904 Dev= 0.38% S= 9.98 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.82

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     798 steps. Energy=    -535.3856662       time=       2.05
 Minus side of path:                     601 steps. Energy=    -534.2822792       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3856662  1.5793         -533.8064081 0.47587         -534.2822792  18.103  17.067   4.515  23.700
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 5_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2141 Dev= 0.54% S= 19.42 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   9.21
 isnewts> transition state is the same as number        5 energy=     -532.2576661313
 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:                     657 steps. Energy=    -534.7219901       time=       1.63
 Minus side of path:                     669 steps. Energy=    -535.6518376       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  2.4643         -532.2576661  3.3942         -535.6518376  17.027  13.288   5.162  20.727
        Known (#6)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     973.78    
 decide> The unconnected minima in the chain and their distances are:
     9        9.91     3 
 

 checkpair> Energies of the minima in the pair     3    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.2123 Dev= 1.48% S= 15.48 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   8.76

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     697 steps. Energy=    -535.4648721       time=       1.80
 Minus side of path:                    1058 steps. Energy=    -535.9666195       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4648721  1.8841         -533.5807972  2.3858         -535.9666195  28.089  21.104   3.018  35.452
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1947.6    
 decide> The unconnected minima in the chain and their distances are:
     9        9.91     3 
 

 checkpair> Energies of the minima in the pair     3    9 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 3_S and 9_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 770 RMS= 0.0620 Dev= 2.59% S= 21.73 time= 34.13
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         74
 DNEB run yielded 2 true transition state(s) time=  14.22

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     649 steps. Energy=    -535.6134599       time=       1.64
 Minus side of path:                     763 steps. Energy=    -535.9666195       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6134599  3.4677         -532.1457596  3.8209         -535.9666195  24.638  17.712   2.753  38.873
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     648 steps. Energy=    -534.7219901       time=       1.64
 Minus side of path:                     653 steps. Energy=    -535.6518376       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  2.4643         -532.2576661  3.3942         -535.6518376  17.025  13.286   5.191  20.614
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1882.9    
 decide> The unconnected minima in the chain and their distances are:
     9        7.69     6     6        9.91    14    14        7.69     3 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 9_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7189 Dev= 0.54% S= 8.02 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.20

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     787 steps. Energy=    -534.7219901       time=       2.08
 Minus side of path:                     626 steps. Energy=    -534.2238820       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901 0.91797         -533.8040167 0.41987         -534.2238820  12.673   6.416  10.282  10.406
        Known (#6)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     6   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_U and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3857 Dev= 1.17% S= 15.42 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.66
 isnewts> transition state is the same as number       10 energy=     -532.2576661313
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     642 steps. Energy=    -534.7219901       time=       1.60
 Minus side of path:                     658 steps. Energy=    -535.6518376       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  2.4643         -532.2576661  3.3942         -535.6518376  17.024  13.287   5.180  20.658
        Known (#14)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3322 Dev= 0.31% S= 8.02 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.50

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     809 steps. Energy=    -534.7219901       time=       2.16
 Minus side of path:                     623 steps. Energy=    -534.2238820       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901 0.91797         -533.8040167 0.41987         -534.2238820  12.672   6.415  10.306  10.382
        Known (#14)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1979.0    
 decide> The unconnected minima in the chain and their distances are:
     9        7.96    16    16        9.91    17    17        7.96     3 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.5599 Dev= 1.07% S= 8.42 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.32

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     708 steps. Energy=    -535.9666195       time=       1.81
 Minus side of path:                     608 steps. Energy=    -535.3856662       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195 0.69754         -535.2690760 0.11659         -535.3856662  14.795  13.865   2.481  43.131
        Known (#11)                                             Known (#9)
 Unconnected minimum 11 found its way to F set.

 checkpair> Energies of the minima in the pair    16   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 16_U and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.1405 Dev= 0.98% S= 15.29 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.52
 isnewts> transition state is the same as number       10 energy=     -532.2576661313
 tryconnect> Will not repeat search for TS      1 same as TS     10

 tryconnect> 70-iteration DNEB run for minima 3_S and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9979 Dev= 0.83% S= 8.37 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.39

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     698 steps. Energy=    -534.7219901       time=       1.75
 Minus side of path:                     603 steps. Energy=    -534.2238820       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901 0.50866         -534.2133283 0.10554E-01     -534.2238820   7.235   6.404  10.933   9.787
        Known (#14)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1055.3    
 decide> The unconnected minima in the chain and their distances are:
    10        5.25    15    14        7.69     3 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1278 Dev= 0.12% S= 5.36 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.96

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     657 steps. Energy=    -535.6518376       time=       1.63
 Minus side of path:                     634 steps. Energy=    -535.4648721       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6518376 0.20316         -535.4486762 0.16196E-01     -535.4648721   5.412   5.247  15.347   6.972
        Known (#15)                                             Known (#10)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 595-iteration DNEB run for minima 3_S and 14_F using 17 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 595 RMS= 0.0736 Dev= 7.38% S= 9.59 time= 20.44
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   6.13

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     736 steps. Energy=    -535.9666195       time=       1.87
 Minus side of path:                     607 steps. Energy=    -535.3856662       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195 0.69754         -535.2690760 0.11659         -535.3856662  14.795  13.865   2.481  43.131
        Known (#13)                                             Known (#3)
 Unconnected minimum 13 found its way to S set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     611 steps. Energy=    -535.9666195       time=       1.51
 Minus side of path:                     803 steps. Energy=    -534.7219901       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195  8.2983         -527.6683136  7.0537         -534.7219901  13.016  11.067   2.168  49.349
        Known (#13)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -533.8533828 0.93176        -532.9216254  2.4640        -535.3856662  21.729  18.650   2.211  48.397
  17     -535.3856662 0.11659        -535.2690760 0.69754        -535.9666195  14.795  13.865   2.481  43.131
  18     -535.9666195  8.2983        -527.6683136  7.0537        -534.7219901  13.016  11.067   2.168  49.349
  10     -534.7219901  2.4643        -532.2576661  3.3942        -535.6518376  17.025  13.286   5.191  20.614
  16     -535.6518376 0.20316        -535.4486762 0.16196E-01    -535.4648721   5.412   5.247  15.347   6.972
   8     -535.4648721  1.8841        -533.5807972  2.3858        -535.9666195  28.089  21.104   3.018  35.452
  14     -535.9666195 0.69754        -535.2690760 0.11659        -535.3856662  14.795  13.865   2.481  43.131
   6     -535.3856662  1.5793        -533.8064081 0.47587        -534.2822792  18.103  17.067   4.515  23.700
   4     -534.2822792  2.1212        -532.1611069  3.2865        -535.4476289  18.195  13.031   4.295  24.915

 Number of TS in the path       =      9
 Number of cycles               =      9

 Elapsed time=                               256.75
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             72355 time=         144.37 %= 56.2
 OPTIM> # of energy+gradient+Hessian calls=      1183 time=          63.89 %= 24.9
