
 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 05/28/2012 at 09:44:35
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -531.6065137     RMS force=    0.8977784121E-06
 OPTIM> Final energy  =    -534.2603093     RMS force=    0.9869002699E-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=     1782.6    
 decide> The unconnected minima in the chain and their distances are:
     2       12.13     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.2848 Dev= 2.66% S= 17.03 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        143
 DNEB run yielded 1 true transition state(s) time=  13.39

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     945 steps. Energy=    -536.5646447       time=       2.52
 Minus side of path:                     591 steps. Energy=    -532.7044205       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5646447  4.3894         -532.1752220 0.52920         -532.7044205  17.164  15.548   4.299  24.888
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1883.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.23     4     4        3.79     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.9201 Dev= 1.82% S= 16.62 time= 0.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   9.31

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     662 steps. Energy=    -534.1570554       time=       1.62
 Minus side of path:                     605 steps. Energy=    -531.6099665       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1570554  2.5831         -531.5739924 0.35974E-01     -531.6099665   7.406   6.063  10.079  10.616
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5408 Dev= 1.00% S= 4.43 time= 0.29
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.55

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     587 steps. Energy=    -531.6065137       time=       1.41
 Minus side of path:                     667 steps. Energy=    -532.4355501       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6065137 0.80457         -530.8019433  1.6336         -532.4355501  15.120  13.167   3.906  27.396
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3565.2    
 decide> The unconnected minima in the chain and their distances are:
     2       12.13     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.4144 Dev= 3.75% S= 22.80 time= 36.55
 Following    2 images are candidates for TS:    2   12  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=   7.74

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     635 steps. Energy=    -534.2603093       time=       1.55
 Minus side of path:                     607 steps. Energy=    -531.6065137       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2603093  3.2769         -530.9833982 0.62312         -531.6065137   8.340   7.014   4.173  25.643
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     603 steps. Energy=    -535.4953243       time=       1.46
 Minus side of path:                     591 steps. Energy=    -535.6613286       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243  8.3337         -527.1616495  8.4997         -535.6613286   3.402   2.943  44.633   2.397
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     973.61    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     8 
 

 checkpair> Energies of the minima in the pair     2    8 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.7082 Dev= 4.05% S= 14.34 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.16

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     599 steps. Energy=    -535.4953243       time=       1.45
 Minus side of path:                     553 steps. Energy=    -535.5295415       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243 0.58169         -534.9136368 0.61590         -535.5295415   8.418   8.315   7.179  14.905
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1947.2    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     8 
 

 checkpair> Energies of the minima in the pair     2    8 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 2_F and 8_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 770 RMS= 0.1298 Dev= 3.94% S= 21.26 time= 33.06
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=   8.82

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     582 steps. Energy=    -535.6613286       time=       1.39
 Minus side of path:                     606 steps. Energy=    -535.4953243       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6613286  8.4997         -527.1616495  8.3337         -535.4953243   3.402   2.943  44.633   2.397
        *NEW* (Placed in 13)                                    Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     705 steps. Energy=    -535.4953243       time=       1.76
 Minus side of path:                     704 steps. Energy=    -535.6613286       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243  5.3083         -530.1870663  5.4743         -535.6613286  25.415  10.537  13.467   7.946
        Known (#9)                                              Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2469.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.25    11     9        8.59     7 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1544 Dev= 0.03% S= 12.47 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.30

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     619 steps. Energy=    -534.2603093       time=       1.51
 Minus side of path:                     667 steps. Energy=    -535.4953243       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2603093 0.17416         -534.0861446  1.4092         -535.4953243  13.762  12.261   4.651  23.006
        Known (#2)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2338 Dev= 0.15% S= 8.80 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     684 steps. Energy=    -535.4681083       time=       1.72
 Minus side of path:                     600 steps. Energy=    -532.8463297       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  2.7245         -532.7435834 0.10275         -532.8463297   7.804   6.479   8.040  13.309
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     820.47    
 decide> The unconnected minima in the chain and their distances are:
    10        9.36     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3788 Dev= 0.09% S= 9.82 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.90
 isnewts> transition state is the same as number       10 energy=     -532.7435834236
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     696 steps. Energy=    -535.4681083       time=       1.80
 Minus side of path:                     594 steps. Energy=    -532.8463297       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  2.7245         -532.7435834 0.10275         -532.8463297   7.804   6.479   8.051  13.290
        Known (#14)                                             Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1266.4    
 decide> The unconnected minima in the chain and their distances are:
     9        8.59     7 
 

 tryconnect> 665-iteration DNEB run for minima 7_S and 9_F using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 665 RMS= 0.1092 Dev= 4.30% S= 9.70 time= 25.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.33
 isnewts> transition state is the same as number       10 energy=     -532.7435834236
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1640.9    
 decide> The unconnected minima in the chain and their distances are:
    10        9.36     7 
 

 tryconnect> 735-iteration DNEB run for minima 7_S and 10_F using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 735 RMS= 0.0337 Dev= 4.21% S= 13.18 time= 31.07
 Following    2 images are candidates for TS:    4   16  
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   9.78
 isnewts> transition state is the same as number       10 energy=     -532.7435834236
 tryconnect> Will not repeat search for TS      1 same as TS     10
 isnewts> transition state is the same as number        5 energy=     -527.1616494699
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     598 steps. Energy=    -535.6613286       time=       1.45
 Minus side of path:                     600 steps. Energy=    -535.4953243       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6613286  8.4997         -527.1616495  8.3337         -535.4953243   3.402   2.943  44.696   2.394
        Known (#10)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1711.8    
 decide> The unconnected minima in the chain and their distances are:
     9        5.44    14    14       11.58     7 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1372 Dev= 0.17% S= 5.62 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     600 steps. Energy=    -535.3330929       time=       1.45
 Minus side of path:                     612 steps. Energy=    -535.4953243       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3330929 0.13328E-01     -535.3197644 0.17556         -535.4953243   5.253   4.796  14.238   7.515
        *NEW* (Placed in 16)                                    Known (#9)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 7_S and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2285 Dev= 0.14% S= 12.23 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.33
 isnewts> transition state is the same as number       10 energy=     -532.7435834236
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1519.6    
 decide> The unconnected minima in the chain and their distances are:
    16       11.50     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 16_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3601 Dev= 0.26% S= 12.06 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.22
 isnewts> transition state is the same as number       10 energy=     -532.7435834237
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1735.4    
 decide> The unconnected minima in the chain and their distances are:
    16        1.37    14    15       12.01     7 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0797 Dev= 0.01% S= 1.38 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.30

 tryconnect> 105-iteration DNEB run for minima 7_S and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1586 Dev= 0.13% S= 12.32 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.69

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     637 steps. Energy=    -532.4355501       time=       1.57
 Minus side of path:                     682 steps. Energy=    -532.8463297       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4355501 0.26735         -532.1681970 0.67813         -532.8463297  12.454  12.014   4.682  22.856
        Known (#7)                                              Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     5.1321    
 decide> The unconnected minima in the chain and their distances are:
    16        1.37    14 
 

 tryconnect> 105-iteration DNEB run for minima 14_S and 16_F using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0614 Dev= 0.06% S= 1.38 time= 0.64
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    3  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=   9.95

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     599 steps. Energy=    -536.1516895       time=       1.47
 Minus side of path:                     632 steps. Energy=    -535.4681083       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.1516895  1.4085         -534.7432375 0.72487         -535.4681083  15.019  11.996   8.161  13.111
        *NEW* (Placed in 17)                                    Known (#14)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     7.6982    
 decide> The unconnected minima in the chain and their distances are:
    16        1.37    14 
 

 tryconnect> 175-iteration DNEB run for minima 14_S and 16_F using 5 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0159 Dev= 0.12% S= 1.41 time= 1.77
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    5  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.99

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     555 steps. Energy=    -535.3330929       time=       1.32
 Minus side of path:                     594 steps. Energy=    -535.4681083       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3330929 0.86176E-04     -535.3330068 0.13510         -535.4681083   1.372   1.369  13.718   7.800
        Known (#16)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -531.6065137 0.80457        -530.8019433  1.6336        -532.4355501  15.120  13.167   3.906  27.396
  14     -532.4355501 0.26735        -532.1681970 0.67813        -532.8463297  12.454  12.014   4.682  22.856
  10     -532.8463297 0.10275        -532.7435834  2.7245        -535.4681083   7.804   6.479   8.040  13.309
  16     -535.4681083 0.13510        -535.3330068 0.86177E-04    -535.3330929   1.372   1.369  13.718   7.800
  13     -535.3330929 0.13328E-01    -535.3197644 0.17556        -535.4953243   5.253   4.796  14.238   7.515
   8     -535.4953243  5.3083        -530.1870663  5.4743        -535.6613286  25.415  10.537  13.467   7.946
   7     -535.6613286  8.4997        -527.1616495  8.3337        -535.4953243   3.402   2.943  44.633   2.397
   9     -535.4953243  1.4092        -534.0861446 0.17416        -534.2603093  13.762  12.261   4.651  23.006

 Number of TS in the path       =      8
 Number of cycles               =     14

 Elapsed time=                               320.34
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            102597 time=         203.19 %= 63.4
 OPTIM> # of energy+gradient+Hessian calls=      1275 time=          68.58 %= 21.4
