
 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 05/23/2012 at 21:24:17
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
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>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -444.3083935     RMS force=    0.9970117599E-06
 OPTIM> Final energy  =    -444.6863347     RMS force=    0.9296434210E-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=     48298.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.42     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1358 Dev= 3.36% S= 40.84 time= 27.16
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         84
 Converged to TS (number of iterations):         63
 DNEB run yielded 2 true transition state(s) time= 109.64

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1359 steps. Energy=    -445.4258286       time=      16.52
 Minus side of path:                    1313 steps. Energy=    -444.3083935       time=      14.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4258286  1.2500         -444.1758255 0.13257         -444.3083935  37.754  35.072   2.177 100.116
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1350 steps. Energy=    -445.3120033       time=      14.93
 Minus side of path:                    1312 steps. Energy=    -445.3976353       time=      15.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3120033 0.63907         -444.6729345 0.72470         -445.3976353  24.992  11.875   5.056  43.116
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     41887.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.69     5     4       34.60     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4030 Dev= 0.20% S= 8.54 time= 1.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  26.68

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1267 steps. Energy=    -445.3976353       time=      13.88
 Minus side of path:                    1275 steps. Energy=    -444.6863347       time=      13.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3976353  3.8211         -441.5765110  3.1098         -444.6863347   8.698   7.692  29.400   7.415
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 4_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0215 Dev= 0.60% S= 36.49 time= 26.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  72.28
 isnewts> transition state is the same as number        1 energy=     -444.1758255274
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1353 steps. Energy=    -445.4258286       time=      15.84
 Minus side of path:                    1306 steps. Energy=    -444.3083935       time=      16.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4258286  1.2500         -444.1758255 0.13257         -444.3083935  37.757  35.078   2.172 100.346
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     49338.    
 decide> The unconnected minima in the chain and their distances are:
     5       36.68     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 5_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0251 Dev= 0.50% S= 39.07 time= 32.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  55.67
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     82865.    
 decide> The unconnected minima in the chain and their distances are:
     4       34.60     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1519928728E-01
 Double-ended search iterations= 805 RMS= 0.0152 Dev= 6.52% S= 42.88 time= 140.05
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=  59.87
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     96597.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.42     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0384 Dev= 4.29% S= 44.41 time= 140.70
 Following    3 images are candidates for TS:    7   15   18  
 Converged to TS (number of iterations):         91
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         24
 DNEB run yielded 3 true transition state(s) time= 107.96
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1278 steps. Energy=    -444.5880173       time=      13.51
 Minus side of path:                    1264 steps. Energy=    -445.3120033       time=      13.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5880173  3.1511         -441.4368960  3.8751         -445.3120033   9.113   7.798  28.886   7.547
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1313 steps. Energy=    -444.6863347       time=      14.26
 Minus side of path:                    1331 steps. Energy=    -444.5880173       time=      14.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.6863347 0.74725         -443.9390823 0.64894         -444.5880173  25.060  12.232   4.785  45.561
        Known (#2)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     41082.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.51     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 6_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.5766 Dev= 2.06% S= 38.23 time= 26.41
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         97
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=  89.21
 isnewts> transition state is the same as number        1 energy=     -444.1758255266
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        5 energy=     -441.4368960437
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1278 steps. Energy=    -444.5880173       time=      13.37
 Minus side of path:                    1250 steps. Energy=    -445.3120032       time=      12.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5880173  3.1511         -441.4368960  3.8751         -445.3120032   9.135   7.822  28.170   7.739
        Known (#6)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     82164.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.51     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0152 Dev= 9.79% S= 45.20 time= 139.30
 Following    2 images are candidates for TS:    8   15  
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  83.90
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        5 energy=     -441.4368960437
 tryconnect> Will not repeat search for TS      2 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     98677.    
 decide> The unconnected minima in the chain and their distances are:
     5       36.68     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0612 Dev= 5.61% S= 41.66 time= 139.21
 Following    2 images are candidates for TS:    8   18  
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         36
 DNEB run yielded 2 true transition state(s) time=  82.04
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        2 energy=     -444.6729344772
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1315 steps. Energy=    -445.3976353       time=      13.86
 Minus side of path:                    1345 steps. Energy=    -445.3120033       time=      14.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3976353 0.72470         -444.6729345 0.63907         -445.3120033  24.992  11.876   5.055  43.128
        Known (#5)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.23073E+06
 decide> The unconnected minima in the chain and their distances are:
     6       61.33     3 
 

 tryconnect> 630-iteration DNEB run for minima 3_S and 6_F using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 630 RMS= 0.0667 Dev= 5.37% S= 74.87 time= 85.82
 Following    3 images are candidates for TS:    7   14   18  
 Converged to TS (number of iterations):         87
 Converged to TS (number of iterations):        133
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         96
 DNEB run yielded 3 true transition state(s) time= 175.59

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1354 steps. Energy=    -445.8513773       time=      14.62
 Minus side of path:                    1497 steps. Energy=    -446.2385255       time=      16.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.8513773 0.91521         -444.9361636  1.3024         -446.2385255  60.372  56.513   2.055 106.100
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1321 steps. Energy=    -444.9896863       time=      14.02
 Minus side of path:                    1463 steps. Energy=    -445.5358837       time=      16.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.9896863 0.82525         -444.1644324  1.3715         -445.5358837  59.743  55.596   1.866 116.820
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1295 steps. Energy=    -444.2390274       time=      13.64
 Minus side of path:                    1435 steps. Energy=    -444.5880173       time=      15.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.2390274 0.60656         -443.6324629 0.95555         -444.5880173  58.634  54.726   1.942 112.233
        *NEW* (Placed in 11)                                    Known (#6)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     5733.6    
 decide> The unconnected minima in the chain and their distances are:
     5        2.57     8     7       17.88     3 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1357 Dev= 0.52% S= 2.73 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  19.45

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1255 steps. Energy=    -446.2385255       time=      12.98
 Minus side of path:                    1281 steps. Energy=    -445.3976353       time=      13.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.2385255  1.5923         -444.6462687 0.75137         -445.3976353   3.024   2.572  34.671   6.288
        Known (#8)                                              Known (#5)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 3_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1219 Dev= 0.39% S= 18.30 time= 6.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  38.10

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1278 steps. Energy=    -445.0094280       time=      13.49
 Minus side of path:                    1305 steps. Energy=    -445.4258286       time=      13.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.0094280 0.11034         -444.8990851 0.52674         -445.4258286  18.262  17.571   4.246  51.345
        *NEW* (Placed in 12)                                    Known (#3)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     41.044    
 decide> The unconnected minima in the chain and their distances are:
     7        3.45    12 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1792 Dev= 0.16% S= 3.63 time= 1.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  21.67

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1294 steps. Energy=    -445.0094280       time=      13.73
 Minus side of path:                    1279 steps. Energy=    -445.8513773       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.0094280 0.84236         -444.1670672  1.6843         -445.8513773   4.920   3.450  17.227  12.655
        Known (#12)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -444.3083935 0.13257        -444.1758255  1.2500        -445.4258286  37.754  35.072   2.177 100.116
  13     -445.4258286 0.52674        -444.8990851 0.11034        -445.0094280  18.262  17.571   4.246  51.345
  14     -445.0094280 0.84236        -444.1670672  1.6843        -445.8513773   4.920   3.450  17.227  12.655
   9     -445.8513773 0.91521        -444.9361636  1.3024        -446.2385255  60.372  56.513   2.055 106.100
  12     -446.2385255  1.5923        -444.6462687 0.75137        -445.3976353   3.024   2.572  34.671   6.288
   3     -445.3976353  3.8211        -441.5765110  3.1098        -444.6863347   8.698   7.692  29.400   7.415

 Number of TS in the path       =      6
 Number of cycles               =     11

 Elapsed time=                              2114.23
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            170345 time=        1280.23 %= 60.6
 OPTIM> # of energy+gradient+Hessian calls=      1402 time=         389.44 %= 18.4
