
 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 10:40:16
  [-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=    -531.8112854     RMS force=    0.9712705850E-06
 OPTIM> Final energy  =    -532.3417630     RMS force=    0.7752295266E-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=     1941.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.48     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= 0.8383 Dev= 0.52% S= 17.38 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.77

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     589 steps. Energy=    -532.7017204       time=       1.53
 Minus side of path:                     605 steps. Energy=    -531.8112854       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204  3.2383         -529.4634279  2.3479         -531.8112854   9.778   6.858  10.880   9.835
        *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=     1334.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.01     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.0772 Dev= 4.13% S= 16.38 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.50

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     577 steps. Energy=    -532.7017204       time=       1.48
 Minus side of path:                     577 steps. Energy=    -532.7386085       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204  8.0388         -524.6629070  8.0757         -532.7386085   3.056   2.651  49.914   2.144
        *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      3 steps with      2 missing connections, weight=     1084.7    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     4     4        9.91     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2880 Dev= 0.24% S= 5.00 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  12.44

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     626 steps. Energy=    -532.5677872       time=       1.70
 Minus side of path:                     590 steps. Energy=    -532.4881737       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872 0.10710         -532.4606861 0.27488E-01     -532.4881737   7.250   7.090   2.472  43.288
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.6152 Dev= 3.30% S= 14.44 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     912 steps. Energy=    -532.5677872       time=       2.45
 Minus side of path:                     652 steps. Energy=    -531.5460397       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872  9.5751         -522.9926811  8.5534         -531.5460397  15.772  13.759   2.541  42.104
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1206.9    
 decide> The unconnected minima in the chain and their distances are:
     2        5.36     5     5       10.17     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6509 Dev= 0.67% S= 6.10 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  12.64

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     616 steps. Energy=    -532.4881737       time=       1.52
 Minus side of path:                     594 steps. Energy=    -532.5384252       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4881737 0.26884E-01     -532.4612898 0.77135E-01     -532.5384252   5.350   5.282   3.257  32.857
        Known (#7)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.9289 Dev= 4.05% S= 15.10 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   9.77

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     644 steps. Energy=    -532.7953407       time=       1.62
 Minus side of path:                     671 steps. Energy=    -532.6757779       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7953407 0.62501         -532.1703286 0.50545         -532.6757779  16.090  14.004   2.632  40.646
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1827.6    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     4     5        4.97    11    11       11.41     3 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 4_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 385 RMS= 0.0125 Dev= 4.55% S= 6.02 time= 8.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  11.31
 isnewts> transition state is the same as number        3 energy=     -532.4606861374
 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:                     602 steps. Energy=    -532.5677872       time=       1.49
 Minus side of path:                     596 steps. Energy=    -532.4881737       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872 0.10710         -532.4606861 0.27488E-01     -532.4881737   7.250   7.090   2.472  43.287
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1812 Dev= 0.47% S= 5.21 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.25

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     565 steps. Energy=    -532.7386085       time=       1.44
 Minus side of path:                     589 steps. Energy=    -532.7967536       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7386085 0.69294E-01     -532.6693145 0.12744         -532.7967536   5.060   4.531  18.528   5.775
        Known (#5)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 2.4536 Dev= 3.19% S= 16.11 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.62
 isnewts> transition state is the same as number        6 energy=     -532.1703285538
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     674 steps. Energy=    -532.6757779       time=       1.74
 Minus side of path:                     658 steps. Energy=    -532.7953407       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6757779 0.50545         -532.1703286 0.62501         -532.7953407  16.090  14.004   2.634  40.626
        Known (#12)                                             Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1704.7    
 decide> The unconnected minima in the chain and their distances are:
     2        5.36     5    13       11.18     3 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 5_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 420 RMS= 0.4280 Dev= 7.16% S= 6.79 time= 10.16
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=   7.24
 isnewts> transition state is the same as number        2 energy=     -524.6629069963
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     713 steps. Energy=    -532.7017204       time=       1.81
 Minus side of path:                     632 steps. Energy=    -532.5677872       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204 0.27024         -532.4314791 0.13631         -532.5677872  10.031   8.378   2.929  36.530
        Known (#4)                                              Known (#6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     577 steps. Energy=    -532.7386085       time=       1.43
 Minus side of path:                     586 steps. Energy=    -532.7017204       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7386085  8.0757         -524.6629070  8.0388         -532.7017204   3.056   2.651  49.956   2.142
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 3.9641 Dev= 1.73% S= 15.83 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.32

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     584 steps. Energy=    -532.7953407       time=       1.43
 Minus side of path:                     682 steps. Energy=    -533.5897686       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7953407 0.41094         -532.3843982  1.2054         -533.5897686  14.176  12.917   2.097  51.024
        Known (#11)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1893.0    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     4     6        9.91     8     8        8.38     3 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 4_U using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 700 RMS= 0.0255 Dev= 5.93% S= 7.12 time= 28.16
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.06

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     563 steps. Energy=    -532.7394764       time=       1.37
 Minus side of path:                     593 steps. Energy=    -532.5677872       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7394764 0.23258         -532.5068953 0.60892E-01     -532.5677872   4.334   4.197  18.956   5.645
        *NEW* (Placed in 15)                                    Known (#6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     6    8 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.3963 Dev= 2.36% S= 14.33 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     625 steps. Energy=    -532.5677872       time=       1.54
 Minus side of path:                     696 steps. Energy=    -532.5088482       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872  9.4305         -523.1372803  9.3716         -532.5088482  14.931   3.900  16.111   6.642
        Known (#6)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1504 Dev= 0.01% S= 8.46 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.96

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     717 steps. Energy=    -532.7017204       time=       1.80
 Minus side of path:                     627 steps. Energy=    -532.5677872       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204 0.27024         -532.4314791 0.13631         -532.5677872  10.031   8.378   2.928  36.541
        Known (#3)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1502.0    
 decide> The unconnected minima in the chain and their distances are:
     2        6.72    15    16       10.62     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1230 Dev= 0.08% S= 6.81 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.83

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     545 steps. Energy=    -532.3417630       time=       1.31
 Minus side of path:                     601 steps. Energy=    -532.5677872       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3417630 0.38019E-01     -532.3037439 0.26404         -532.5677872   7.001   6.953   2.622  40.802
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_S and 16_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.8638 Dev= 2.54% S= 16.35 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.26

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     612 steps. Energy=    -532.7492455       time=       1.50
 Minus side of path:                     565 steps. Energy=    -532.7591923       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7492455 0.55059         -532.1986555 0.56054         -532.7591923   8.704   7.902   3.128  34.205
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1247.3    
 decide> The unconnected minima in the chain and their distances are:
    15       10.76     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.6441 Dev= 1.36% S= 16.32 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  10.14

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     503 steps. Energy=    -533.3501166       time=       1.20
 Minus side of path:                     557 steps. Energy=    -533.7164217       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3501166 0.29160E-02     -533.3472006 0.36922         -533.7164217   1.549   1.546   9.160  11.681
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1472.5    
 decide> The unconnected minima in the chain and their distances are:
    13        1.31    11    11        3.08    17    17       11.30     3 
 

 tryconnect> 70-iteration DNEB run for minima 11_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0068 Dev= 0.01% S= 1.31 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.11

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     548 steps. Energy=    -532.7967536       time=       1.32
 Minus side of path:                     550 steps. Energy=    -532.7953407       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7967536 0.66401E-02     -532.7901135 0.52273E-02     -532.7953407   1.316   1.307  11.314   9.457
        Known (#13)                                             Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1980 Dev= 0.48% S= 3.72 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.12
 isnewts> transition state is the same as number        6 energy=     -532.1703285537
 tryconnect> Will not repeat search for TS      1 same as TS      6

 tryconnect> 105-iteration DNEB run for minima 3_S and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.0431 Dev= 2.52% S= 16.30 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  10.22

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     734 steps. Energy=    -532.7492455       time=       1.85
 Minus side of path:                     596 steps. Energy=    -532.2547605       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7492455 0.53849         -532.2107577 0.44003E-01     -532.2547605  13.445  11.099   2.127  50.305
        Known (#17)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1732.2    
 decide> The unconnected minima in the chain and their distances are:
     4       12.01     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.8535 Dev= 1.37% S= 16.86 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.47
 isnewts> transition state is the same as number        1 energy=     -529.4634278825
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     601 steps. Energy=    -532.7017204       time=       1.47
 Minus side of path:                     593 steps. Energy=    -531.8112854       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204  3.2383         -529.4634279  2.3479         -531.8112854   9.779   6.865  10.840   9.871
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1735.6    
 decide> The unconnected minima in the chain and their distances are:
     2       12.02     8 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.9970 Dev= 1.91% S= 16.50 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  11.40

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     623 steps. Energy=    -533.4078048       time=       1.53
 Minus side of path:                     598 steps. Energy=    -531.6809076       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4078048  2.0126         -531.3951554 0.28575         -531.6809076  11.432   9.530   3.743  28.588
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1757.8    
 decide> The unconnected minima in the chain and their distances are:
     7       12.07     8 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 4.7105 Dev= 0.64% S= 16.64 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  12.61

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     630 steps. Energy=    -534.0893000       time=       1.55
 Minus side of path:                     594 steps. Energy=    -533.7349788       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0893000 0.54360         -533.5456979 0.18928         -533.7349788   7.092   5.771  27.481   3.894
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 25 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1853.3    
 decide> The unconnected minima in the chain and their distances are:
     5       12.28     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.5313 Dev= 1.43% S= 17.46 time= 0.53
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.13

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     601 steps. Energy=    -532.0180782       time=       1.47
 Minus side of path:                     600 steps. Energy=    -532.7386085       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0180782  2.3805         -529.6375620  3.1010         -532.7386085   9.545   6.709  11.748   9.108
        *NEW* (Placed in 26)                                    Known (#5)
 Unconnected minimum 26 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 26 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1062.5    
 decide> The unconnected minima in the chain and their distances are:
    26       10.20     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 26_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.9290 Dev= 3.06% S= 15.47 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        167
 DNEB run yielded 1 true transition state(s) time=  15.20

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     738 steps. Energy=    -532.0180782       time=       1.87
 Minus side of path:                     601 steps. Energy=    -532.3691522       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0180782 0.50739         -531.5106900 0.85846         -532.3691522  10.907   9.398   3.133  34.157
        Known (#26)                                             *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 27 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1782.2    
 decide> The unconnected minima in the chain and their distances are:
    26       12.12     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 26_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 1.3362 Dev= 0.68% S= 16.90 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   4.99
 isnewts> transition state is the same as number       24 energy=     -529.6375619787
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     607 steps. Energy=    -532.7386085       time=       1.50
 Minus side of path:                     594 steps. Energy=    -532.0180782       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7386085  3.1010         -529.6375620  2.3805         -532.0180782   9.546   6.716  11.696   9.148
        Known (#5)                                              Known (#26)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 27 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1948.5    
 decide> The unconnected minima in the chain and their distances are:
     6        9.91     8 
 

 checkpair> Energies of the minima in the pair     6    8 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 6_F and 8_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 770 RMS= 0.3215 Dev= 2.46% S= 19.04 time= 32.86
 Following    2 images are candidates for TS:    5   11  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):        138
 DNEB run yielded 2 true transition state(s) time=  17.60
 isnewts> transition state is the same as number       14 energy=     -523.1372803173
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     636 steps. Energy=    -532.5677872       time=       1.63
 Minus side of path:                     684 steps. Energy=    -532.5088482       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872  9.4305         -523.1372803  9.3716         -532.5088482  14.931   3.900  16.193   6.608
        Known (#6)                                              Known (#16)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     698 steps. Energy=    -533.3501166       time=       1.80
 Minus side of path:                     570 steps. Energy=    -531.3226545       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3501166  2.0281         -531.3220047 0.64983E-03     -531.3226545   8.729   8.591   3.809  28.093
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 29 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1948.6    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91     3 
 

 checkpair> Energies of the minima in the pair     3    4 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 3_S and 4_F using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 770 RMS= 0.1328 Dev= 4.27% S= 19.87 time= 32.82
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=  11.62
 isnewts> transition state is the same as number        8 energy=     -532.6693145137
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     584 steps. Energy=    -532.7492455       time=       1.42
 Minus side of path:                     627 steps. Energy=    -533.2366557       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7492455 0.18285         -532.5663929 0.67026         -533.2366557   8.933   8.522   2.413  44.338
        *NEW* (Placed in 30)                                    *NEW* (Placed in 31)
 Connection established between members of the U set.

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     587 steps. Energy=    -532.7967536       time=       1.43
 Minus side of path:                     542 steps. Energy=    -532.7386085       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7967536 0.12744         -532.6693145 0.69294E-01     -532.7386085   5.060   4.531  18.535   5.773
        Known (#13)                                             Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 31 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1176.1    
 decide> The unconnected minima in the chain and their distances are:
    13        3.46    17    17        9.91    30    30        5.43     3 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2334 Dev= 0.26% S= 4.12 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.74
 isnewts> transition state is the same as number       17 energy=     -532.1986554974
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 31 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     616 steps. Energy=    -532.7492455       time=       1.53
 Minus side of path:                     572 steps. Energy=    -532.7591923       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7492455 0.55059         -532.1986555 0.56054         -532.7591923   8.704   7.902   3.126  34.234
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair    17   30 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 17_U and 30_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 5.0684 Dev= 2.52% S= 14.31 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     774 steps. Energy=    -532.7492455       time=       2.06
 Minus side of path:                     639 steps. Energy=    -532.6757779       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7492455  8.7349         -524.0143920  8.6614         -532.6757779  12.778  12.068   2.280  46.937
        Known (#17)                                             Known (#12)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 30_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1692 Dev= 0.47% S= 5.67 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.63

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     589 steps. Energy=    -532.7553064       time=       1.61
 Minus side of path:                     596 steps. Energy=    -532.7017204       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7553064 0.15225         -532.6030581 0.98662E-01     -532.7017204   5.148   4.588  18.940   5.649
        *NEW* (Placed in 32)                                    Known (#3)
 Unconnected minimum 32 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 32 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1050.7    
 decide> The unconnected minima in the chain and their distances are:
    17       10.17    32 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 32_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.5278 Dev= 3.17% S= 15.29 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.68

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     572 steps. Energy=    -532.7553064       time=       1.39
 Minus side of path:                     588 steps. Energy=    -532.7967536       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7553064  8.0799         -524.6754457  8.1213         -532.7967536   3.179   2.799  46.245   2.314
        *NEW* (Placed in 33)                                    Known (#13)
 Unconnected minimum 33 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 33 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     974.35    
 decide> The unconnected minima in the chain and their distances are:
    33        9.91    32 
 

 checkpair> Energies of the minima in the pair    32   33 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 32_S and 33_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.5569 Dev= 3.34% S= 14.47 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.75

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     653 steps. Energy=    -533.3618362       time=       1.62
 Minus side of path:                     601 steps. Energy=    -533.2366557       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3618362  8.5981         -524.7637230  8.4729         -533.2366557   7.289   6.855   3.164  33.821
        *NEW* (Placed in 34)                                    *NEW* (Placed in 35)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 35 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     1024.3    
 decide> The unconnected minima in the chain and their distances are:
    12        3.37    34    35        9.91    31    30        2.28    32 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 34_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0690 Dev= 0.06% S= 3.39 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     572 steps. Energy=    -532.6757779       time=       1.38
 Minus side of path:                     607 steps. Energy=    -533.3618362       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6757779 0.10288E-01     -532.6654902 0.69635         -533.3618362   3.479   3.367   7.584  14.109
        Known (#12)                                             Known (#34)
 Unconnected minimum 34 found its way to F set.

 checkpair> Energies of the minima in the pair    31   35 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 31_U and 35_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 5.0002 Dev= 0.65% S= 14.53 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.19

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     583 steps. Energy=    -532.8457266       time=       1.42
 Minus side of path:                     642 steps. Energy=    -533.2366557       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8457266 0.40945         -532.4362756 0.80038         -533.2366557  12.102  10.910   2.143  49.931
        *NEW* (Placed in 36)                                    Known (#31)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 30_U and 32_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0917 Dev= 0.02% S= 2.29 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.31

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     551 steps. Energy=    -532.7553064       time=       1.33
 Minus side of path:                     567 steps. Energy=    -532.7492455       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7553064 0.24221E-01     -532.7310856 0.18160E-01     -532.7492455   2.321   2.282   5.945  17.998
        Known (#32)                                             Known (#30)
 Unconnected minimum 30 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 36 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     1009.7    
 decide> The unconnected minima in the chain and their distances are:
    18       10.03    36 
 

 tryconnect> 105-iteration DNEB run for minima 18_F and 36_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 3.6368 Dev= 2.96% S= 15.65 time= 0.53
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.78

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     557 steps. Energy=    -532.8457266       time=       1.36
 Minus side of path:                     535 steps. Energy=    -532.7591923       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8457266 0.13949         -532.7062326 0.52960E-01     -532.7591923   1.583   1.561   7.611  14.059
        Known (#36)                                             *NEW* (Placed in 37)
 Unconnected minimum 37 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 37 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     973.52    
 decide> The unconnected minima in the chain and their distances are:
    18        9.91    37 
 

 checkpair> Energies of the minima in the pair    18   37 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 18_F and 37_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 7.0843 Dev= 5.74% S= 14.24 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     632 steps. Energy=    -532.7492455       time=       1.56
 Minus side of path:                     555 steps. Energy=    -532.7591923       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7492455 0.55059         -532.1986555 0.56054         -532.7591923   8.704   7.902   3.128  34.203
        Known (#30)                                             Known (#37)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 37 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1050.7    
 decide> The unconnected minima in the chain and their distances are:
    33       10.17    30 
 

 tryconnect> 105-iteration DNEB run for minima 30_S and 33_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.6640 Dev= 3.59% S= 15.45 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     582 steps. Energy=    -532.7967536       time=       1.43
 Minus side of path:                     575 steps. Energy=    -532.7553064       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7967536  8.1213         -524.6754457  8.0799         -532.7553064   3.179   2.799  46.244   2.314
        *NEW* (Placed in 38)                                    Known (#32)
 Unconnected minimum 38 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 38 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     973.91    
 decide> The unconnected minima in the chain and their distances are:
    13        9.91    38 
 

 checkpair> Energies of the minima in the pair    13   38 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 38_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 6.4085 Dev= 6.12% S= 14.41 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.56

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     712 steps. Energy=    -532.7492455       time=       1.83
 Minus side of path:                     695 steps. Energy=    -532.6757779       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7492455  3.6519         -529.0972962  3.5785         -532.6757779  20.712  15.537   5.800  18.448
        Known (#17)                                             *NEW* (Placed in 39)
 Unconnected minimum 39 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 39 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     545.33    
 decide> The unconnected minima in the chain and their distances are:
    39        8.17    31 
 

 tryconnect> 70-iteration DNEB run for minima 31_S and 39_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6806 Dev= 0.21% S= 8.49 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.97

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     584 steps. Energy=    -533.7349788       time=       1.49
 Minus side of path:                     534 steps. Energy=    -533.5897686       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7349788 0.16932         -533.5656545 0.24114E-01     -533.5897686   4.978   4.918   6.562  16.307
        *NEW* (Placed in 40)                                    *NEW* (Placed in 41)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 41 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     512.44    
 decide> The unconnected minima in the chain and their distances are:
    39        7.05    40    41        5.45    31 
 

 tryconnect> 70-iteration DNEB run for minima 39_F and 40_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8499 Dev= 0.23% S= 7.23 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     592 steps. Energy=    -532.6757779       time=       1.44
 Minus side of path:                     600 steps. Energy=    -533.3618362       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6757779 0.10288E-01     -532.6654902 0.69635         -533.3618362   3.479   3.367   7.583  14.110
        Known (#39)                                             *NEW* (Placed in 42)
 Unconnected minimum 42 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 31_S and 41_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5599 Dev= 0.18% S= 5.98 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     626 steps. Energy=    -533.5897686       time=       1.58
 Minus side of path:                     605 steps. Energy=    -533.1308030       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5897686 0.46546         -533.1243097 0.64933E-02     -533.1308030   4.906   4.562   9.961  10.742
        Known (#41)                                             *NEW* (Placed in 43)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 43 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     156.17    
 decide> The unconnected minima in the chain and their distances are:
    42        5.28    40    43        2.10    31 
 

 tryconnect> 70-iteration DNEB run for minima 40_U and 42_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1127 Dev= 0.14% S= 5.41 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.73

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     606 steps. Energy=    -533.7160471       time=       1.50
 Minus side of path:                     590 steps. Energy=    -533.3618362       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7160471 0.39342         -533.3226283 0.39208E-01     -533.3618362   5.562   4.993  21.813   4.905
        *NEW* (Placed in 44)                                    Known (#42)
 Unconnected minimum 44 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 31_S and 43_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.2225 Dev= 4.61% S= 2.75 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.33

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                     624 steps. Energy=    -533.2366557       time=       1.56
 Minus side of path:                     633 steps. Energy=    -533.1308030       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2366557  8.8499         -524.3867342  8.7441         -533.1308030   2.781   2.097  57.158   1.872
        Known (#31)                                             Known (#43)
 Unconnected minimum 43 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 44 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=    0.40264    
 decide> The unconnected minima in the chain and their distances are:
    44        0.74    40 
 

 tryconnect> 70-iteration DNEB run for minima 40_S and 44_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0045 Dev= 0.00% S= 0.74 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.88

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     486 steps. Energy=    -533.7160471       time=       1.20
 Minus side of path:                     566 steps. Energy=    -533.7349788       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7160471 0.23828E-03     -533.7158088 0.19170E-01     -533.7349788   0.739   0.738  10.865   9.848
        Known (#44)                                             Known (#40)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -531.8112854  2.3479        -529.4634279  3.2383        -532.7017204   9.778   6.858  10.880   9.835
  33     -532.7017204 0.98662E-01    -532.6030581 0.15225        -532.7553064   5.148   4.588  18.940   5.649
  38     -532.7553064 0.24221E-01    -532.7310856 0.18160E-01    -532.7492455   2.321   2.282   5.945  17.998
  29     -532.7492455 0.18285        -532.5663929 0.67026        -533.2366557   8.933   8.522   2.413  44.338
  47     -533.2366557  8.8499        -524.3867342  8.7441        -533.1308030   2.781   2.097  57.158   1.872
  45     -533.1308030 0.64933E-02    -533.1243097 0.46546        -533.5897686   4.906   4.562   9.961  10.742
  43     -533.5897686 0.24114E-01    -533.5656545 0.16932        -533.7349788   4.978   4.918   6.562  16.307
  48     -533.7349788 0.19170E-01    -533.7158088 0.23828E-03    -533.7160471   0.739   0.738  10.865   9.848
  46     -533.7160471 0.39342        -533.3226283 0.39208E-01    -533.3618362   5.562   4.993  21.813   4.905
  44     -533.3618362 0.69635        -532.6654902 0.10288E-01    -532.6757779   3.479   3.367   7.583  14.110
  42     -532.6757779  3.5785        -529.0972962  3.6519        -532.7492455  20.712  15.537   5.800  18.448
  32     -532.7492455  8.7349        -524.0143920  8.6614        -532.6757779  12.778  12.068   2.280  46.937
   6     -532.6757779 0.50545        -532.1703286 0.62501        -532.7953407  16.090  14.004   2.632  40.646
  19     -532.7953407 0.52273E-02    -532.7901135 0.66401E-02    -532.7967536   1.316   1.307  11.314   9.457
   8     -532.7967536 0.12744        -532.6693145 0.69294E-01    -532.7386085   5.060   4.531  18.528   5.775
   2     -532.7386085  8.0757        -524.6629070  8.0388        -532.7017204   3.056   2.651  49.914   2.144
  10     -532.7017204 0.27024        -532.4314791 0.13631        -532.5677872  10.031   8.378   2.929  36.530
  16     -532.5677872 0.26404        -532.3037439 0.38019E-01    -532.3417630   7.001   6.953   2.622  40.802

 Number of TS in the path       =     18
 Number of cycles               =     30

 Elapsed time=                               591.35
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            159218 time=         317.98 %= 53.8
 OPTIM> # of energy+gradient+Hessian calls=      2883 time=         155.19 %= 26.2
