
 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 11:18:25
  [-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=    -532.4786512     RMS force=    0.8815864288E-06
 OPTIM> Final energy  =    -528.9172192     RMS force=    0.9959710030E-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=     7889.3    
 decide> The unconnected minima in the chain and their distances are:
     2       19.91     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4006 Dev= 0.96% S= 26.80 time= 1.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.18

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     597 steps. Energy=    -531.8680100       time=       1.50
 Minus side of path:                     635 steps. Energy=    -532.1827447       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8680100 0.33035         -531.5376588 0.64509         -532.1827447   9.169   8.418   5.936  18.025
        *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=     9763.0    
 decide> The unconnected minima in the chain and their distances are:
     2       17.42     3     3       16.48     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1592 Dev= 0.26% S= 19.18 time= 1.94
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.28

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     760 steps. Energy=    -533.2255430       time=       2.04
 Minus side of path:                     649 steps. Energy=    -529.3222250       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  5.5295         -527.6960300  1.6262         -529.3222250  20.122  17.710   2.886  37.074
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.6898 Dev= 0.73% S= 22.05 time= 1.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.89

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     722 steps. Energy=    -533.0478937       time=       1.87
 Minus side of path:                     706 steps. Energy=    -532.3570695       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0478937  2.7985         -530.2494109  2.1077         -532.3570695  17.832  13.039  12.746   8.395
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1435.5    
 decide> The unconnected minima in the chain and their distances are:
     2        4.59     6     5       10.71     7     8        4.82     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2443 Dev= 0.13% S= 5.01 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.29

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     599 steps. Energy=    -528.9172192       time=       1.47
 Minus side of path:                     645 steps. Energy=    -529.3222250       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9172192 0.10080         -528.8164172 0.50581         -529.3222250   5.609   4.590  20.008   5.348
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7294 Dev= 1.18% S= 16.06 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        191
 DNEB run yielded 1 true transition state(s) time=  17.97

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1137 steps. Energy=    -536.0534499       time=       3.39
 Minus side of path:                     561 steps. Energy=    -532.1015301       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  3.9540         -532.0994311 0.20990E-02     -532.1015301  15.136  14.806   2.396  44.654
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0427 Dev= 0.10% S= 4.84 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.44

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     617 steps. Energy=    -532.3570695       time=       1.52
 Minus side of path:                     603 steps. Energy=    -532.4786512       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3570695 0.43679E-01     -532.3133901 0.16526         -532.4786512   5.464   4.817   2.154  49.670
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     1311.7    
 decide> The unconnected minima in the chain and their distances are:
     5        4.50     4     4        1.48    10    10       10.68     7 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.6040 Dev= 1.19% S= 5.01 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     614 steps. Energy=    -532.1827447       time=       1.50
 Minus side of path:                     580 steps. Energy=    -532.1046118       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447 0.97479E-01     -532.0852658 0.19346E-01     -532.1046118   3.824   3.582  28.871   3.706
        Known (#4)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0144 Dev= 0.00% S= 1.49 time= 0.35
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.33
 isnewts> transition state is the same as number        7 energy=     -532.0852657989
 tryconnect> Try the path again for ts      1 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:                     595 steps. Energy=    -532.1827447       time=       1.45
 Minus side of path:                     576 steps. Energy=    -532.1046118       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447 0.97479E-01     -532.0852658 0.19346E-01     -532.1046118   3.824   3.582  28.884   3.704
        Known (#4)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_S and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3270 Dev= 0.42% S= 14.53 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        193
 DNEB run yielded 1 true transition state(s) time=  18.13
 isnewts> transition state is the same as number        5 energy=     -532.0994311136
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1163 steps. Energy=    -536.0534499       time=       3.34
 Minus side of path:                     575 steps. Energy=    -532.1015301       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  3.9540         -532.0994311 0.20990E-02     -532.1015301  15.136  14.806   2.394  44.688
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     1462.0    
 decide> The unconnected minima in the chain and their distances are:
     5        5.05    10    10        1.48     4     4       10.99     7 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5705 Dev= 0.70% S= 5.54 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.40
 isnewts> transition state is the same as number        5 energy=     -532.0994311133
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 105-iteration DNEB run for minima 4_U and 10_U using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0082 Dev= 0.02% S= 1.49 time= 0.70
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.50

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     643 steps. Energy=    -533.3136510       time=       1.58
 Minus side of path:                     583 steps. Energy=    -532.1827447       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3136510  1.3806         -531.9330657 0.24968         -532.1827447   5.831   5.568  10.705   9.996
        *NEW* (Placed in 12)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3128 Dev= 0.76% S= 14.82 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.41

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     851 steps. Energy=    -536.0534499       time=       2.21
 Minus side of path:                     648 steps. Energy=    -533.7577533       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  2.3884         -533.6650357 0.92718E-01     -533.7577533  16.739  15.159   4.167  25.676
        Known (#9)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1634.2    
 decide> The unconnected minima in the chain and their distances are:
     5        5.16     3    11       11.44     7 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5503 Dev= 0.58% S= 5.70 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.24
 isnewts> transition state is the same as number        1 energy=     -531.5376587790
 tryconnect> Try the path again for ts      1 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:                     642 steps. Energy=    -532.1827447       time=       1.57
 Minus side of path:                     595 steps. Energy=    -531.8680100       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447 0.64509         -531.5376588 0.33035         -531.8680100   9.169   8.418   5.943  18.004
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_S and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5333 Dev= 0.40% S= 15.20 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.65
 isnewts> transition state is the same as number       11 energy=     -533.6650356850
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     881 steps. Energy=    -536.0534499       time=       2.31
 Minus side of path:                     632 steps. Energy=    -533.7577533       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  2.3884         -533.6650357 0.92718E-01     -533.7577533  16.741  15.162   4.148  25.798
        Known (#9)                                              Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1907.1    
 decide> The unconnected minima in the chain and their distances are:
     5        4.50     4     3       11.99     7 
 

 tryconnect> 350-iteration DNEB run for minima 4_U and 5_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 350 RMS= 0.0456 Dev= 7.62% S= 6.48 time= 7.12
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.34

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     579 steps. Energy=    -533.2255430       time=       1.40
 Minus side of path:                     635 steps. Energy=    -532.1827447       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  8.9585         -524.2670609  7.9157         -532.1827447   6.277   4.504   7.115  15.038
        Known (#5)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_F and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.6353 Dev= 0.63% S= 17.28 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  11.60

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     657 steps. Energy=    -531.8106120       time=       1.61
 Minus side of path:                     815 steps. Energy=    -533.8197814       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8106120  1.6353         -530.1753070  3.6445         -533.8197814  23.959  20.932   3.817  28.034
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2021.5    
 decide> The unconnected minima in the chain and their distances are:
    12       12.64     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.9582 Dev= 0.40% S= 16.02 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   9.55

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     646 steps. Energy=    -537.1728982       time=       1.59
 Minus side of path:                     628 steps. Energy=    -536.0534499       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1728982  1.5633         -535.6095818 0.44387         -536.0534499   5.951   5.511  10.645  10.052
        *NEW* (Placed in 16)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2443.9    
 decide> The unconnected minima in the chain and their distances are:
     4        1.48    10    10       10.68     7 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 10_U using 6 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0058 Dev= 0.14% S= 1.53 time= 2.60
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    6  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.94

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     596 steps. Energy=    -532.1827447       time=       1.44
 Minus side of path:                     555 steps. Energy=    -532.1015301       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447 0.81607E-01     -532.1011377 0.39239E-03     -532.1015301   1.491   1.484   7.897  13.549
        Known (#4)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 7_S and 10_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.1295 Dev= 11.52% S= 30.67 time= 37.14
 Following    3 images are candidates for TS:    7   19   22  
 Converged to TS (number of iterations):         40
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         63
 DNEB run yielded 2 true transition state(s) time=  37.97
 isnewts> transition state is the same as number        5 energy=     -532.0994311134
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     653 steps. Energy=    -533.0478937       time=       1.61
 Minus side of path:                     651 steps. Energy=    -533.7577533       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0478937  1.3354         -531.7124487  2.0453         -533.7577533  14.958  14.041   2.562  41.756
        Known (#7)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -532.4786512 0.16526        -532.3133901 0.43679E-01    -532.3570695   5.464   4.817   2.154  49.670
   3     -532.3570695  2.1077        -530.2494109  2.7985        -533.0478937  17.832  13.039  12.746   8.395
  18     -533.0478937  1.3354        -531.7124487  2.0453        -533.7577533  14.958  14.041   2.562  41.756
  11     -533.7577533 0.92718E-01    -533.6650357  2.3884        -536.0534499  16.739  15.159   4.167  25.676
   5     -536.0534499  3.9540        -532.0994311 0.20990E-02    -532.1015301  15.136  14.806   2.396  44.654
  17     -532.1015301 0.39239E-03    -532.1011377 0.81607E-01    -532.1827447   1.491   1.484   7.897  13.549
  14     -532.1827447  7.9157        -524.2670609  8.9585        -533.2255430   6.277   4.504   7.115  15.038
   2     -533.2255430  5.5295        -527.6960300  1.6262        -529.3222250  20.122  17.710   2.886  37.074
   4     -529.3222250 0.50581        -528.8164172 0.10080        -528.9172192   5.609   4.590  20.008   5.348

 Number of TS in the path       =      9
 Number of cycles               =      9

 Elapsed time=                               288.69
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             70234 time=         142.13 %= 49.2
 OPTIM> # of energy+gradient+Hessian calls=      1594 time=          85.50 %= 29.6
