
 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 11:17:59
  [-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>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.6546391     RMS force=    0.9672851490E-06
 OPTIM> Final energy  =    -529.1771455     RMS force=    0.8870795250E-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=     3610.5    
 decide> The unconnected minima in the chain and their distances are:
     2       15.34     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 6.3363 Dev= 0.38% S= 19.05 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.36

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     723 steps. Energy=    -530.7212259       time=       1.88
 Minus side of path:                     961 steps. Energy=    -533.4986140       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7212259  4.4075         -526.3137592  7.1849         -533.4986140  25.972  13.567   6.339  16.880
        *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=     5388.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     4     4       16.21     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.6511 Dev= 0.42% S= 12.11 time= 0.74
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.14

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     661 steps. Energy=    -533.4986140       time=       1.66
 Minus side of path:                     603 steps. Energy=    -529.5142732       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  4.0801         -529.4185013 0.95772E-01     -529.5142732   9.216   8.805   3.791  28.221
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3942 Dev= 1.20% S= 23.66 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.66

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     724 steps. Energy=    -531.2272183       time=       1.87
 Minus side of path:                     647 steps. Energy=    -531.1318318       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2272183  4.2324         -526.9948284  4.1370         -531.1318318  18.996  10.953  12.522   8.545
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     4360.6    
 decide> The unconnected minima in the chain and their distances are:
     2        4.85     5     5       16.19     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1378 Dev= 0.07% S= 5.02 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     622 steps. Energy=    -529.5142732       time=       1.53
 Minus side of path:                     594 steps. Energy=    -529.1771455       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5142732 0.37286         -529.1414128 0.35733E-01     -529.1771455   5.132   4.850   9.676  11.058
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3135 Dev= 0.66% S= 21.32 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.98

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     631 steps. Energy=    -532.6546391       time=       1.57
 Minus side of path:                     613 steps. Energy=    -531.5743018       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6546391  2.3889         -530.2657190  1.3086         -531.5743018  11.390  10.302   9.883  10.827
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2314.5    
 decide> The unconnected minima in the chain and their distances are:
     2       13.23     8 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4945 Dev= 0.28% S= 17.52 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     764 steps. Energy=    -531.9639675       time=       1.99
 Minus side of path:                     734 steps. Energy=    -531.4254363       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9639675  4.5969         -527.3670511  4.0584         -531.4254363  23.524  16.247   6.773  15.797
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2745.0    
 decide> The unconnected minima in the chain and their distances are:
     4       14.00     8 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 8_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4475 Dev= 0.31% S= 20.04 time= 1.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.63

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     595 steps. Energy=    -532.1630841       time=       1.45
 Minus side of path:                     604 steps. Energy=    -531.7635001       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1630841  3.0457         -529.1174246  2.6461         -531.7635001  12.896  10.356  12.860   8.320
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2778.2    
 decide> The unconnected minima in the chain and their distances are:
     5       14.06     8 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 8_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.6370 Dev= 0.74% S= 20.30 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   9.72

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     541 steps. Energy=    -532.4423608       time=       1.30
 Minus side of path:                     657 steps. Energy=    -532.6234929       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4423608 0.11973         -532.3226267 0.30087         -532.6234929   8.289   7.957   5.672  18.863
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1992.5    
 decide> The unconnected minima in the chain and their distances are:
     4        7.43    14    14       11.65     8 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2854 Dev= 0.20% S= 7.99 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.00

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     618 steps. Energy=    -532.7647799       time=       1.51
 Minus side of path:                     604 steps. Energy=    -532.6234929       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7647799 0.31577         -532.4490125 0.17448         -532.6234929   4.546   4.106   6.837  15.651
        *NEW* (Placed in 15)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 8_S and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.2817 Dev= 1.04% S= 17.11 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.29

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     616 steps. Energy=    -533.4848933       time=       1.50
 Minus side of path:                     631 steps. Energy=    -533.2366353       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4848933 0.38690         -533.0979934 0.13864         -533.2366353   7.444   7.008   3.774  28.353
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     2124.8    
 decide> The unconnected minima in the chain and their distances are:
     4        8.06    15    13        6.52     6     7       10.98     8 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3576 Dev= 0.12% S= 8.64 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     568 steps. Energy=    -533.1273492       time=       1.37
 Minus side of path:                     640 steps. Energy=    -532.7647799       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1273492 0.61103         -532.5163157 0.24846         -532.7647799   7.482   6.769  16.383   6.531
        *NEW* (Placed in 18)                                    Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3277 Dev= 0.80% S= 7.46 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     763 steps. Energy=    -531.4177559       time=       1.94
 Minus side of path:                     650 steps. Energy=    -532.4423608       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4177559 0.42320         -530.9945520  1.4478         -532.4423608  13.827   7.709   4.744  22.557
        *NEW* (Placed in 19)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3453 Dev= 0.04% S= 11.10 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.46

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     618 steps. Energy=    -531.1318318       time=       1.51
 Minus side of path:                     790 steps. Energy=    -531.5743018       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1318318 0.14701         -530.9848229 0.58948         -531.5743018  11.821  10.986   2.709  39.504
        Known (#7)                                              Known (#8)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     114.62    
 decide> The unconnected minima in the chain and their distances are:
     4        4.25    18    19        3.36     6 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6736 Dev= 0.29% S= 4.81 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   8.16

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     703 steps. Energy=    -533.1273492       time=       1.75
 Minus side of path:                     581 steps. Energy=    -532.5018227       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1273492  1.3457         -531.7816641 0.72016         -532.5018227  13.009  11.893   6.096  17.552
        Known (#18)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0230 Dev= 0.03% S= 3.36 time= 0.35
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        141
 DNEB run yielded 1 true transition state(s) time=  14.93

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     592 steps. Energy=    -532.4586490       time=       1.44
 Minus side of path:                     573 steps. Energy=    -532.9605657       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4586490 0.57326         -531.8853919  1.0752         -532.9605657  12.018  10.838   5.224  20.484
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     229.25    
 decide> The unconnected minima in the chain and their distances are:
     4        4.25    18    19        3.36     6 
 

 tryconnect> 315-iteration DNEB run for minima 4_F and 18_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.0362 Dev= 0.72% S= 5.90 time= 5.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.00

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     563 steps. Energy=    -533.1273492       time=       1.35
 Minus side of path:                     597 steps. Energy=    -533.4986140       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1273492  8.2971         -524.8302396  8.6684         -533.4986140   4.581   4.252  23.819   4.492
        Known (#18)                                             Known (#4)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 6_S and 19_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0130 Dev= 0.80% S= 3.47 time= 3.52
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  10.94

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     752 steps. Energy=    -531.4177559       time=       1.90
 Minus side of path:                     600 steps. Energy=    -532.1572317       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4177559 0.51333         -530.9044278  1.2528         -532.1572317  11.315   8.978   2.848  37.576
        Known (#19)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     113.34    
 decide> The unconnected minima in the chain and their distances are:
    19        3.36     6 
 

 tryconnect> 490-iteration DNEB run for minima 6_S and 19_F using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 484 RMS= 0.0010 Dev= 5.20% S= 3.74 time= 13.68
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.93

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     523 steps. Energy=    -531.2272183       time=       1.24
 Minus side of path:                     589 steps. Energy=    -531.4177559       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2272183 0.11596E-04     -531.2272067 0.19055         -531.4177559   3.361   3.356   2.548  41.999
        Known (#6)                                              Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -532.6546391  2.3889        -530.2657190  1.3086        -531.5743018  11.390  10.302   9.883  10.827
  13     -531.5743018 0.58948        -530.9848229 0.14701        -531.1318318  11.821  10.986   2.709  39.504
   3     -531.1318318  4.1370        -526.9948284  4.2324        -531.2272183  18.996  10.953  12.522   8.545
  18     -531.2272183 0.11596E-04    -531.2272067 0.19055        -531.4177559   3.361   3.356   2.548  41.999
  12     -531.4177559 0.42320        -530.9945520  1.4478        -532.4423608  13.827   7.709   4.744  22.557
   8     -532.4423608 0.11973        -532.3226267 0.30087        -532.6234929   8.289   7.957   5.672  18.863
   9     -532.6234929 0.17448        -532.4490125 0.31577        -532.7647799   4.546   4.106   6.837  15.651
  11     -532.7647799 0.24846        -532.5163157 0.61103        -533.1273492   7.482   6.769  16.383   6.531
  16     -533.1273492  8.2971        -524.8302396  8.6684        -533.4986140   4.581   4.252  23.819   4.492
   2     -533.4986140  4.0801        -529.4185013 0.95772E-01    -529.5142732   9.216   8.805   3.791  28.221
   4     -529.5142732 0.37286        -529.1414128 0.35733E-01    -529.1771455   5.132   4.850   9.676  11.058

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

 Elapsed time=                               211.60
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             53878 time=         109.29 %= 51.6
 OPTIM> # of energy+gradient+Hessian calls=      1049 time=          56.18 %= 26.5
