
 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 11:59:46
  [-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=    -530.0753328     RMS force=    0.7898222183E-06
 OPTIM> Final energy  =    -538.2010919     RMS force=    0.8815907216E-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=     28319.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.48     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.3599 Dev= 1.57% S= 81.46 time= 5.50
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         84
 DNEB run yielded 2 true transition state(s) time=  16.73

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     721 steps. Energy=    -531.1718850       time=       1.87
 Minus side of path:                     670 steps. Energy=    -530.8574267       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1718850  2.2235         -528.9483949  1.9090         -530.8574267  20.089  16.436   7.597  14.085
        *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:                     591 steps. Energy=    -538.2010919       time=       1.55
 Minus side of path:                     578 steps. Energy=    -533.5400126       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919  6.1610         -532.0401015  1.4999         -533.5400126  18.757  16.574   8.158  13.115
        Known (#2)                                              *NEW* (Placed in 5)
 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=     25508.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.76     4     3       11.96     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 4_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2964 Dev= 2.28% S= 68.07 time= 4.21
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         97
 DNEB run yielded 2 true transition state(s) time=  19.41

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     595 steps. Energy=    -533.1093753       time=       1.54
 Minus side of path:                     598 steps. Energy=    -531.0904705       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1093753  2.0928         -531.0165900 0.73880E-01     -531.0904705   6.708   5.837  19.394   5.517
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     660 steps. Energy=    -531.2306952       time=       1.67
 Minus side of path:                     791 steps. Energy=    -533.5027667       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2306952 0.93437         -530.2963203  3.2064         -533.5027667  21.112  20.287   2.094  51.103
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6033 Dev= 0.11% S= 15.98 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.98

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     661 steps. Energy=    -531.0934807       time=       1.68
 Minus side of path:                     634 steps. Energy=    -530.0753328       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0934807  1.3521         -529.7413981 0.33393         -530.0753328   5.820   5.530  10.650  10.047
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     14836.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.79     9     8        5.82     4     3       10.53    10 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 9_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.4398 Dev= 0.99% S= 65.28 time= 3.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.81
 isnewts> transition state is the same as number        2 energy=     -532.0401015010
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     595 steps. Energy=    -538.2010919       time=       1.51
 Minus side of path:                     574 steps. Energy=    -533.5400126       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919  6.1610         -532.0401015  1.4999         -533.5400126  18.770  16.601   8.137  13.150
        Known (#2)                                              Known (#5)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2610 Dev= 0.19% S= 6.77 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.71

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     632 steps. Energy=    -530.8574267       time=       1.69
 Minus side of path:                     670 steps. Energy=    -531.2306952       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8574267 0.18672         -530.6707098 0.55999         -531.2306952   7.156   5.829  27.024   3.959
        Known (#4)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 10_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2750 Dev= 0.57% S= 14.60 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.15

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     896 steps. Energy=    -531.0934807       time=       2.36
 Minus side of path:                     699 steps. Energy=    -531.1718850       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0934807  2.3156         -528.7778321  2.3941         -531.1718850  16.848  10.642  13.194   8.110
        Known (#10)                                             Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     19645.    
 decide> The unconnected minima in the chain and their distances are:
     5        2.45     6     7       26.98     9 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0554 Dev= 0.07% S= 2.50 time= 0.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.21

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     507 steps. Energy=    -533.1093753       time=       1.21
 Minus side of path:                     565 steps. Energy=    -533.5400126       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1093753 0.37701E-02     -533.1056053 0.43441         -533.5400126   2.501   2.450  30.249   3.537
        Known (#6)                                              Known (#5)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 7_F and 9_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 280 RMS= 0.9356 Dev= 2.30% S= 48.46 time= 4.47
 Following    2 images are candidates for TS:    3    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  33.94

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     567 steps. Energy=    -534.7780521       time=       1.39
 Minus side of path:                     542 steps. Energy=    -534.5220095       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7780521 0.26917         -534.5088835 0.13126E-01     -534.5220095   2.639   2.625   3.256  32.866
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     20143.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.21     9 
 

 tryconnect> 280-iteration DNEB run for minima 5_F and 9_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 280 RMS= 0.4213 Dev= 1.28% S= 48.24 time= 4.47
 Following    2 images are candidates for TS:    3    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=  42.36

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     702 steps. Energy=    -531.1905263       time=       1.81
 Minus side of path:                     638 steps. Energy=    -533.4629211       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1905263  2.8489         -528.3416398  5.1213         -533.4629211  17.963  16.597   3.453  30.985
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     10355.    
 decide> The unconnected minima in the chain and their distances are:
     6       18.74    11    12       13.16    14    13       11.43     9 
 

 tryconnect> 175-iteration DNEB run for minima 6_F and 11_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2804 Dev= 1.94% S= 22.84 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        184
 DNEB run yielded 1 true transition state(s) time=  22.48

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     601 steps. Energy=    -534.8690267       time=       1.48
 Minus side of path:                     644 steps. Energy=    -533.5400126       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8690267  5.5295         -529.3395285  4.2005         -533.5400126  30.469  21.715   5.894  18.154
        *NEW* (Placed in 15)                                    Known (#5)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 12_U and 14_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.6144 Dev= 0.55% S= 16.90 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        177
 DNEB run yielded 1 true transition state(s) time=  16.51
 isnewts> transition state is the same as number       10 energy=     -534.5088835087
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     566 steps. Energy=    -534.7780521       time=       1.38
 Minus side of path:                     541 steps. Energy=    -534.5220095       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7780521 0.26917         -534.5088835 0.13126E-01     -534.5220095   2.639   2.625   3.256  32.865
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 9_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= 0.1544 Dev= 0.16% S= 11.77 time= 0.66
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.97

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     581 steps. Energy=    -531.1905263       time=       1.42
 Minus side of path:                     634 steps. Energy=    -533.5027667       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1905263 0.24334         -530.9471898  2.5556         -533.5027667  12.138  11.437   5.523  19.374
        Known (#13)                                             Known (#9)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     9384.1    
 decide> The unconnected minima in the chain and their distances are:
     5       18.77    11    11       14.05    14 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 11_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2445 Dev= 1.57% S= 22.92 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.41

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     594 steps. Energy=    -530.7397001       time=       1.45
 Minus side of path:                     575 steps. Energy=    -533.5400126       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7397001 0.34863         -530.3910748  3.1489         -533.5400126   9.092   8.661   4.761  22.475
        *NEW* (Placed in 16)                                    Known (#5)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 11_U and 14_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2286 Dev= 0.80% S= 17.76 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        163
 DNEB run yielded 1 true transition state(s) time=  16.92

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     594 steps. Energy=    -532.9364315       time=       1.45
 Minus side of path:                     744 steps. Energy=    -534.7276645       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9364315 0.24525E-01     -532.9119069  1.8158         -534.7276645   9.166   7.379   7.721  13.858
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     3730.4    
 decide> The unconnected minima in the chain and their distances are:
    16       13.81    18    17       10.31    14 
 

 tryconnect> 140-iteration DNEB run for minima 16_F and 18_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2369 Dev= 0.74% S= 15.65 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.73

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     605 steps. Energy=    -533.8398169       time=       1.49
 Minus side of path:                     610 steps. Energy=    -535.3516512       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398169 0.36127         -533.4785430  1.8731         -535.3516512   9.864   8.964   2.827  37.848
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 14_S and 17_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.0037 Dev= 0.40% S= 15.25 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  11.65

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     612 steps. Energy=    -534.7696784       time=       1.53
 Minus side of path:                     585 steps. Energy=    -533.4629211       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7696784  1.6503         -533.1193610 0.34356         -533.4629211   9.118   7.838   4.796  22.311
        *NEW* (Placed in 21)                                    Known (#14)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      3 missing connections, weight=     4124.1    
 decide> The unconnected minima in the chain and their distances are:
    16       14.39    11    12        5.10    18    18       10.04    21 
 

 tryconnect> 140-iteration DNEB run for minima 11_U and 16_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3036 Dev= 0.71% S= 16.23 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   7.34
 isnewts> transition state is the same as number       17 energy=     -533.4785429902
 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:                     627 steps. Energy=    -533.8398169       time=       1.57
 Minus side of path:                     613 steps. Energy=    -535.3516512       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398169 0.36127         -533.4785430  1.8731         -535.3516512   9.864   8.964   2.828  37.839
        Known (#19)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_U and 18_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0863 Dev= 0.11% S= 5.24 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.59

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     555 steps. Energy=    -534.5220095       time=       1.36
 Minus side of path:                     575 steps. Energy=    -534.7276645       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5220095 0.97120E-01     -534.4248894 0.30278         -534.7276645   5.687   5.096  18.085   5.917
        Known (#12)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 18_U and 21_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5864 Dev= 0.58% S= 15.47 time= 0.67
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=   7.80
 isnewts> transition state is the same as number       21 energy=     -531.6391838134
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     626 steps. Energy=    -534.7696784       time=       1.59
 Minus side of path:                     623 steps. Energy=    -534.7276645       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7696784  3.1305         -531.6391838  3.0885         -534.7276645  14.506  10.248  14.846   7.207
        Known (#21)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     663 steps. Energy=    -534.7276645       time=       1.67
 Minus side of path:                     645 steps. Energy=    -534.7276645       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7276645  3.0885         -531.6391838  3.0885         -534.7276645  14.612   0.064   1.672  63.989
        Known (#18)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     3001.3    
 decide> The unconnected minima in the chain and their distances are:
    16       14.42    12 
 

 tryconnect> 140-iteration DNEB run for minima 12_S and 16_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.9801 Dev= 0.47% S= 16.46 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   8.49

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     611 steps. Energy=    -534.7696784       time=       1.50
 Minus side of path:                     681 steps. Energy=    -535.2784209       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7696784 0.25992         -534.5097560 0.76866         -535.2784209  10.016   8.680   9.238  11.583
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     2639.4    
 decide> The unconnected minima in the chain and their distances are:
    16       13.81    22    22        1.64    18 
 

 tryconnect> 140-iteration DNEB run for minima 16_F and 22_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1920 Dev= 0.85% S= 15.41 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   9.12
 isnewts> transition state is the same as number       23 energy=     -534.5097559505
 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:                     691 steps. Energy=    -535.2784209       time=       1.79
 Minus side of path:                     603 steps. Energy=    -534.7696784       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2784209 0.76866         -534.5097560 0.25992         -534.7696784  10.016   8.680   9.240  11.580
        Known (#23)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 18_S and 22_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1909 Dev= 1.90% S= 2.24 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.24

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     606 steps. Energy=    -534.7276645       time=       1.52
 Minus side of path:                     603 steps. Energy=    -534.7696784       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7276645  8.7030         -526.0246434  8.7450         -534.7696784   2.444   1.646  81.684   1.310
        Known (#18)                                             Known (#22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     3362.9    
 decide> The unconnected minima in the chain and their distances are:
    16       14.25    19    20        7.76    23 
 

 tryconnect> 140-iteration DNEB run for minima 16_F and 19_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 1.2724 Dev= 0.30% S= 15.88 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.75

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     590 steps. Energy=    -533.0563653       time=       1.46
 Minus side of path:                     680 steps. Energy=    -533.8398169       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0563653 0.19319E-02     -533.0544333 0.78538         -533.8398169  11.041  10.775   9.520  11.240
        *NEW* (Placed in 24)                                    Known (#19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 20_U and 23_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1200 Dev= 0.03% S= 7.78 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.93

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     647 steps. Energy=    -535.3516512       time=       1.65
 Minus side of path:                     611 steps. Energy=    -535.2784209       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3516512 0.11597         -535.2356817 0.42739E-01     -535.2784209   7.970   7.762   2.455  43.578
        Known (#20)                                             Known (#23)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 24 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     496.03    
 decide> The unconnected minima in the chain and their distances are:
    16        7.92    24 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 24_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5763 Dev= 0.93% S= 8.64 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     637 steps. Energy=    -533.0563653       time=       1.66
 Minus side of path:                     599 steps. Energy=    -530.7397001       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0563653  7.0303         -526.0260919  4.7136         -530.7397001  14.276   7.963   5.880  18.197
        Known (#24)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -530.0753328 0.33393        -529.7413981  1.3521        -531.0934807   5.820   5.530  10.650  10.047
   8     -531.0934807  2.3156        -528.7778321  2.3941        -531.1718850  16.848  10.642  13.194   8.110
   1     -531.1718850  2.2235        -528.9483949  1.9090        -530.8574267  20.089  16.436   7.597  14.085
   7     -530.8574267 0.18672        -530.6707098 0.55999        -531.2306952   7.156   5.829  27.024   3.959
   4     -531.2306952 0.93437        -530.2963203  3.2064        -533.5027667  21.112  20.287   2.094  51.103
  14     -533.5027667  2.5556        -530.9471898 0.24334        -531.1905263  12.138  11.437   5.523  19.374
  11     -531.1905263  2.8489        -528.3416398  5.1213        -533.4629211  17.963  16.597   3.453  30.985
  18     -533.4629211 0.34356        -533.1193610  1.6503        -534.7696784   9.118   7.838   4.796  22.311
  21     -534.7696784  3.1305        -531.6391838  3.0885        -534.7276645  14.506  10.248  14.846   7.207
  25     -534.7276645  8.7030        -526.0246434  8.7450        -534.7696784   2.444   1.646  81.684   1.310
  23     -534.7696784 0.25992        -534.5097560 0.76866        -535.2784209  10.016   8.680   9.238  11.583
  27     -535.2784209 0.42739E-01    -535.2356817 0.11597        -535.3516512   7.970   7.762   2.455  43.578
  17     -535.3516512  1.8731        -533.4785430 0.36127        -533.8398169   9.864   8.964   2.827  37.848
  26     -533.8398169 0.78538        -533.0544333 0.19319E-02    -533.0563653  11.041  10.775   9.520  11.240
  28     -533.0563653  7.0303        -526.0260919  4.7136        -530.7397001  14.276   7.963   5.880  18.197
  15     -530.7397001 0.34863        -530.3910748  3.1489        -533.5400126   9.092   8.661   4.761  22.475
   2     -533.5400126  1.4999        -532.0401015  6.1610        -538.2010919  18.757  16.574   8.158  13.115

 Number of TS in the path       =     17
 Number of cycles               =     13

 Elapsed time=                               404.86
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             81616 time=         164.40 %= 40.6
 OPTIM> # of energy+gradient+Hessian calls=      2540 time=         136.91 %= 33.8
