
 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 11:59:37
  [-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=    -526.8295563     RMS force=    0.9646594325E-06
 OPTIM> Final energy  =    -534.8689755     RMS force=    0.8654188781E-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=     13245.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.66     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= 0.2167 Dev= 2.45% S= 29.62 time= 3.51
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=  12.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     610 steps. Energy=    -531.5852213       time=       1.51
 Minus side of path:                     606 steps. Energy=    -530.0457696       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5852213  3.6997         -527.8854853  2.1603         -530.0457696   7.023   6.350   9.631  11.110
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     644 steps. Energy=    -533.8746835       time=       1.60
 Minus side of path:                     630 steps. Energy=    -534.8689755       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8746835  2.8679         -531.0068158  3.8622         -534.8689755  12.614   8.059  16.832   6.357
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     9571.7    
 decide> The unconnected minima in the chain and their distances are:
     2       18.12     3     4       15.35     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.7505 Dev= 1.00% S= 20.53 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.87

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     629 steps. Energy=    -533.1495783       time=       1.58
 Minus side of path:                     619 steps. Energy=    -531.5852213       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1495783  3.8475         -529.3020513  2.2832         -531.5852213   7.869   7.350   7.175  14.912
        *NEW* (Placed in 6)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.1572 Dev= 1.05% S= 16.08 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=   9.02

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     617 steps. Energy=    -527.0205591       time=       1.54
 Minus side of path:                     634 steps. Energy=    -526.9130275       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.0205591  1.0901         -525.9304480 0.98258         -526.9130275  15.248  13.867   5.466  19.576
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3499.5    
 decide> The unconnected minima in the chain and their distances are:
     2       15.04     8     7        4.62     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2894 Dev= 0.38% S= 18.03 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.79

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     623 steps. Energy=    -532.3406329       time=       1.57
 Minus side of path:                     650 steps. Energy=    -530.8408182       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  3.7609         -528.5797621  2.2611         -530.8408182   7.842   6.859  10.143  10.549
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1859 Dev= 0.22% S= 4.76 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     654 steps. Energy=    -527.0205591       time=       1.62
 Minus side of path:                     622 steps. Energy=    -526.8295563       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.0205591 0.21035         -526.8102080 0.19348E-01     -526.8295563   5.205   4.621  21.460   4.986
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2340.8    
 decide> The unconnected minima in the chain and their distances are:
     2        5.74     9    10       12.91     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3019 Dev= 1.28% S= 7.23 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     646 steps. Energy=    -534.8689755       time=       1.63
 Minus side of path:                     619 steps. Energy=    -532.3406329       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8689755  6.9264         -527.9425315  4.3981         -532.3406329   7.475   5.750  28.411   3.766
        Known (#2)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_S and 10_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3772 Dev= 0.30% S= 14.02 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.17

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     692 steps. Energy=    -532.0116527       time=       1.73
 Minus side of path:                     649 steps. Energy=    -528.5512080       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0116527  3.8892         -528.1224949 0.42871         -528.5512080  18.627  16.700   2.212  48.364
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2209.8    
 decide> The unconnected minima in the chain and their distances are:
    10        8.28    12    12       11.80     8 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.5332 Dev= 0.56% S= 9.21 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.06
 isnewts> transition state is the same as number        8 energy=     -528.1224948861
 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:                     689 steps. Energy=    -532.0116527       time=       1.73
 Minus side of path:                     631 steps. Energy=    -528.5512080       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0116527  3.8892         -528.1224949 0.42871         -528.5512080  18.630  16.706   2.197  48.699
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 8_S and 12_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5560 Dev= 0.63% S= 12.56 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.66

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     751 steps. Energy=    -528.4449630       time=       1.91
 Minus side of path:                     727 steps. Energy=    -528.5512080       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4449630  3.3036         -525.1413668  3.4098         -528.5512080  21.372  18.326   5.612  19.066
        *NEW* (Placed in 13)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1913.5    
 decide> The unconnected minima in the chain and their distances are:
     9        9.56    12    13       10.13     8 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8052 Dev= 0.31% S= 10.57 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.02

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     668 steps. Energy=    -530.2439070       time=       1.66
 Minus side of path:                     635 steps. Energy=    -528.5512080       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2439070  3.7468         -526.4970594  2.0541         -528.5512080   7.821   6.523  11.014   9.715
        *NEW* (Placed in 14)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 8_S and 13_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1423 Dev= 0.04% S= 10.20 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.04

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     910 steps. Energy=    -529.4111498       time=       2.47
 Minus side of path:                     632 steps. Energy=    -526.9130275       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4111498  2.7043         -526.7068381 0.20619         -526.9130275  12.464  11.388   3.007  35.584
        *NEW* (Placed in 15)                                    Known (#8)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     594.38    
 decide> The unconnected minima in the chain and their distances are:
     9        7.61    14    13        5.36    15 
 

 tryconnect> 70-iteration DNEB run for minima 9_F 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= 0.6441 Dev= 0.46% S= 8.46 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        206
 DNEB run yielded 1 true transition state(s) time=  20.42

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     874 steps. Energy=    -534.7407198       time=       2.31
 Minus side of path:                     610 steps. Energy=    -534.0557700       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7407198  1.5392         -533.2015125 0.85426         -534.0557700  18.760  16.038   5.085  21.042
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1828 Dev= 0.21% S= 5.97 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.44

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     587 steps. Energy=    -528.4449630       time=       1.43
 Minus side of path:                     637 steps. Energy=    -529.4111498       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4449630 0.93846E-02     -528.4355784 0.97557         -529.4111498   5.809   5.367  30.017   3.565
        Known (#13)                                             Known (#15)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     880.07    
 decide> The unconnected minima in the chain and their distances are:
     9        7.61    14 
 

 tryconnect> 595-iteration DNEB run for minima 9_F and 14_S using 17 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 595 RMS= 0.1266 Dev= 7.30% S= 16.16 time= 20.39
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.49

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     801 steps. Energy=    -534.0557700       time=       2.09
 Minus side of path:                     602 steps. Energy=    -530.2439070       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0557700  3.9541         -530.1016966 0.14221         -530.2439070  18.576  16.485   2.165  49.427
        Known (#17)                                             Known (#14)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     965.21    
 decide> The unconnected minima in the chain and their distances are:
     2        9.88    14 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5471 Dev= 0.76% S= 11.56 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  14.92
 isnewts> transition state is the same as number       13 energy=     -533.2015125246
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     901 steps. Energy=    -534.7407198       time=       2.51
 Minus side of path:                     595 steps. Energy=    -534.0557700       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7407198  1.5392         -533.2015125 0.85426         -534.0557700  18.759  16.037   5.099  20.985
        Known (#16)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1135.5    
 decide> The unconnected minima in the chain and their distances are:
    10        8.28    12 
 

 tryconnect> 665-iteration DNEB run for minima 10_F and 12_S using 19 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 665 RMS= 0.2008 Dev= 5.75% S= 16.03 time= 25.41
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.77
 isnewts> transition state is the same as number        8 energy=     -528.1224948861
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1282.8    
 decide> The unconnected minima in the chain and their distances are:
     5       10.87    14 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 14_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.6928 Dev= 0.59% S= 14.08 time= 0.66
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  35.18
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1320.1    
 decide> The unconnected minima in the chain and their distances are:
     9        7.61    14 
 

 tryconnect> 805-iteration DNEB run for minima 9_F and 14_S using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0606 Dev= 2.41% S= 14.63 time= 37.26
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.21
 isnewts> transition state is the same as number       15 energy=     -530.1016966241
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     803 steps. Energy=    -534.0557700       time=       2.12
 Minus side of path:                     627 steps. Energy=    -530.2439070       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0557700  3.9541         -530.1016966 0.14221         -530.2439070  18.580  16.490   2.154  49.672
        Known (#17)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1352.1    
 decide> The unconnected minima in the chain and their distances are:
    10       11.06    14 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 14_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.6359 Dev= 1.43% S= 12.09 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.63
 isnewts> transition state is the same as number        5 energy=     -528.5797621030
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     636 steps. Energy=    -532.3406329       time=       1.57
 Minus side of path:                     659 steps. Energy=    -530.8408182       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  3.7609         -528.5797621  2.2611         -530.8408182   7.844   6.861  10.068  10.628
        Known (#9)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1562.3    
 decide> The unconnected minima in the chain and their distances are:
     2       11.60    12 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 12_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.4986 Dev= 0.47% S= 13.72 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.88
 isnewts> transition state is the same as number        7 energy=     -527.9425315294
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     622 steps. Energy=    -532.3406329       time=       1.53
 Minus side of path:                     654 steps. Energy=    -534.8689755       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  4.3981         -527.9425315  6.9264         -534.8689755   7.477   5.755  28.664   3.733
        Known (#9)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1703.2    
 decide> The unconnected minima in the chain and their distances are:
    10        8.28    12 
 

 tryconnect> 805-iteration DNEB run for minima 10_F and 12_S using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0774 Dev= 3.91% S= 15.23 time= 37.25
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.73
 isnewts> transition state is the same as number        8 energy=     -528.1224948864
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1746.5    
 decide> The unconnected minima in the chain and their distances are:
     9        9.56    12 
 

 tryconnect> 735-iteration DNEB run for minima 9_F and 12_S using 21 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 735 RMS= 0.1893 Dev= 4.14% S= 12.49 time= 31.11
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         59
 DNEB run yielded 2 true transition state(s) time=   9.38
 isnewts> transition state is the same as number        8 energy=     -528.1224948861
 tryconnect> Will not repeat search for TS      2 same as TS      8

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     672 steps. Energy=    -532.3406329       time=       1.69
 Minus side of path:                     631 steps. Energy=    -530.8408182       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  3.7402         -528.6003918  2.2404         -530.8408182   8.066   6.857  10.164  10.527
        Known (#9)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1913.4    
 decide> The unconnected minima in the chain and their distances are:
     5       12.41    12 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 12_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.8156 Dev= 0.62% S= 15.54 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.04

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     647 steps. Energy=    -534.8689755       time=       1.63
 Minus side of path:                     630 steps. Energy=    -533.3729132       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8689755  3.7294         -531.1395599  2.2334         -533.3729132   8.025   6.774  10.541  10.151
        Known (#2)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1138.6    
 decide> The unconnected minima in the chain and their distances are:
    18       10.44    12 
 

 tryconnect> 105-iteration DNEB run for minima 12_S and 18_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4300 Dev= 0.51% S= 12.45 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.10

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     636 steps. Energy=    -530.8408182       time=       1.58
 Minus side of path:                     583 steps. Energy=    -528.0799187       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8408182  3.2557         -527.5850771 0.49484         -528.0799187   7.546   6.055  13.165   8.128
        Known (#10)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1112.0    
 decide> The unconnected minima in the chain and their distances are:
    19       10.36    12 
 

 tryconnect> 105-iteration DNEB run for minima 12_S and 19_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.4042 Dev= 2.10% S= 11.55 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.26
 isnewts> transition state is the same as number        8 energy=     -528.1224948861
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1930.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.88    14 
 

 tryconnect> 770-iteration DNEB run for minima 2_F and 14_S using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 770 RMS= 0.0584 Dev= 7.61% S= 20.13 time= 34.12
 Following    2 images are candidates for TS:    7   18  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=   7.67
 isnewts> transition state is the same as number        7 energy=     -527.9425315294
 tryconnect> Will not repeat search for TS      1 same as TS      7

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     614 steps. Energy=    -533.3568194       time=       1.53
 Minus side of path:                     619 steps. Energy=    -534.0557700       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3568194 0.38235         -532.9744711  1.0813         -534.0557700   8.290   6.946   8.701  12.298
        *NEW* (Placed in 20)                                    Known (#17)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 20 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1987.9    
 decide> The unconnected minima in the chain and their distances are:
    18       12.57    14 
 

 tryconnect> 105-iteration DNEB run for minima 14_S and 18_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.7407 Dev= 0.19% S= 14.69 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.86
 isnewts> transition state is the same as number        7 energy=     -527.9425315294
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 20 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2138.2    
 decide> The unconnected minima in the chain and their distances are:
    19       12.88    14 
 

 tryconnect> 105-iteration DNEB run for minima 14_S and 19_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.3565 Dev= 2.44% S= 14.03 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.63
 isnewts> transition state is the same as number       20 energy=     -528.6003918425
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     655 steps. Energy=    -532.3406329       time=       1.69
 Minus side of path:                     638 steps. Energy=    -530.8408182       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  3.7402         -528.6003918  2.2404         -530.8408182   8.067   6.857  10.160  10.531
        Known (#9)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 20 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2170.4    
 decide> The unconnected minima in the chain and their distances are:
    19       12.95     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 19_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4562 Dev= 0.53% S= 14.18 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.91

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     617 steps. Energy=    -530.8408182       time=       1.57
 Minus side of path:                     675 steps. Energy=    -533.3729132       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8408182 0.37733         -530.4634892  2.9094         -533.3729132  12.137   5.776  27.355   3.912
        Known (#10)                                             Known (#18)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 20 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2224.1    
 decide> The unconnected minima in the chain and their distances are:
    19       10.36    12 
 

 tryconnect> 805-iteration DNEB run for minima 12_S and 19_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.1629 Dev= 6.10% S= 18.35 time= 37.91
 Following    2 images are candidates for TS:    7   22  
 Converged to TS (number of iterations):         93
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=  13.30
 isnewts> transition state is the same as number       22 energy=     -527.5850770871
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     617 steps. Energy=    -532.0116527       time=       1.55
 Minus side of path:                     643 steps. Energy=    -532.1980829       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0116527 0.11918         -531.8924771 0.30561         -532.1980829   6.708   5.838  11.447   9.347
        Known (#11)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     638 steps. Energy=    -530.8408182       time=       1.70
 Minus side of path:                     606 steps. Energy=    -528.0799187       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8408182  3.2557         -527.5850771 0.49484         -528.0799187   7.546   6.056  13.096   8.170
        Known (#10)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 21 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2277.2    
 decide> The unconnected minima in the chain and their distances are:
    18       10.44    12 
 

 tryconnect> 805-iteration DNEB run for minima 12_S and 18_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0628 Dev= 7.06% S= 19.69 time= 37.60
 Following    2 images are candidates for TS:    6   17  
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  11.37
 isnewts> transition state is the same as number        8 energy=     -528.1224948861
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       22 energy=     -527.5850770876
 tryconnect> Will not repeat search for TS      2 same as TS     22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 21 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2565.7    
 decide> The unconnected minima in the chain and their distances are:
     9       13.69     8 
 

 tryconnect> 140-iteration DNEB run for minima 8_S and 9_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4361 Dev= 0.24% S= 15.42 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   8.43
 isnewts> transition state is the same as number       21 energy=     -531.1395599149
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     647 steps. Energy=    -534.8689755       time=       1.99
 Minus side of path:                     640 steps. Energy=    -533.3729132       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8689755  3.7294         -531.1395599  2.2334         -533.3729132   8.026   6.775  10.512  10.178
        Known (#2)                                              Known (#18)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 21 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2565.7    
 decide> The unconnected minima in the chain and their distances are:
     5       10.87    14 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 14_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0767 Dev= 4.92% S= 24.80 time= 37.80
 Following    3 images are candidates for TS:    7   11   19  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         61
 DNEB run yielded 3 true transition state(s) time=  13.75

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     642 steps. Energy=    -534.8689755       time=       1.93
 Minus side of path:                     637 steps. Energy=    -533.6691338       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8689755  4.6385         -530.2304587  3.4387         -533.6691338  12.538   8.287  18.927   5.653
        Known (#2)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     647 steps. Energy=    -532.3406329       time=       1.62
 Minus side of path:                     641 steps. Energy=    -534.8689755       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329 0.57408         -531.7665510  3.1024         -534.8689755  11.947   5.794  26.048   4.108
        Known (#9)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     622 steps. Energy=    -532.3406329       time=       1.66
 Minus side of path:                     559 steps. Energy=    -532.1398204       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329 0.31178         -532.0288565 0.11096         -532.1398204   7.719   7.416   4.914  21.773
        Known (#9)                                              *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     569.37    
 decide> The unconnected minima in the chain and their distances are:
    23        8.29    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 23_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4407 Dev= 0.28% S= 9.04 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.53

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     633 steps. Energy=    -534.0557700       time=       1.56
 Minus side of path:                     566 steps. Energy=    -532.1398204       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0557700  2.0566         -531.9991433 0.14068         -532.1398204  14.231  13.442   2.639  40.548
        Known (#17)                                             Known (#23)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -526.8295563 0.19348E-01    -526.8102080 0.21035        -527.0205591   5.205   4.621  21.460   4.986
   4     -527.0205591  1.0901        -525.9304480 0.98258        -526.9130275  15.248  13.867   5.466  19.576
  12     -526.9130275 0.20619        -526.7068381  2.7043        -529.4111498  12.464  11.388   3.007  35.584
  14     -529.4111498 0.97557        -528.4355784 0.93846E-02    -528.4449630   5.809   5.367  30.017   3.565
  10     -528.4449630  3.3036        -525.1413668  3.4098        -528.5512080  21.372  18.326   5.612  19.066
  11     -528.5512080  2.0541        -526.4970594  3.7468        -530.2439070   7.821   6.523  11.014   9.715
  15     -530.2439070 0.14221        -530.1016966  3.9541        -534.0557700  18.576  16.485   2.165  49.427
  32     -534.0557700  2.0566        -531.9991433 0.14068        -532.1398204  14.231  13.442   2.639  40.548
  31     -532.1398204 0.11096        -532.0288565 0.31178        -532.3406329   7.719   7.416   4.914  21.773
   7     -532.3406329  4.3981        -527.9425315  6.9264        -534.8689755   7.475   5.750  28.411   3.766

 Number of TS in the path       =     10
 Number of cycles               =     28

 Elapsed time=                               705.75
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            231117 time=         458.84 %= 65.0
 OPTIM> # of energy+gradient+Hessian calls=      2442 time=         134.20 %= 19.0
