
 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 11:24:41
  [-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=    -530.0753328     RMS force=    0.7898222183E-06
 OPTIM> Final energy  =    -538.2010919     RMS force=    0.8815907216E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     28319.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.48     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.5866 Dev= 2.65% S= 81.05 time= 5.64
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         94
 Converged to TS (number of iterations):         57
 DNEB run yielded 2 true transition state(s) time=  16.40

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     638 steps. Energy=    -530.8574267       time=       1.79
 Minus side of path:                     760 steps. Energy=    -533.0888345       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8574267  1.0031         -529.8543385  3.2345         -533.0888345  21.058  20.194   2.117  50.537
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     574 steps. Energy=    -533.5400126       time=       1.60
 Minus side of path:                     584 steps. Energy=    -530.7397001       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5400126  3.1489         -530.3910748 0.34863         -530.7397001   9.092   8.661   4.759  22.484
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     17764.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.67     4     3       14.00     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.4786 Dev= 1.87% S= 67.41 time= 3.53
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.60

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     575 steps. Energy=    -534.2314143       time=       1.60
 Minus side of path:                     612 steps. Energy=    -534.7276645       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2314143 0.76132E-02     -534.2238011 0.50386         -534.7276645   2.561   2.496  32.249   3.318
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 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= 0.1009 Dev= 0.09% S= 14.41 time= 1.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.73

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     635 steps. Energy=    -530.1120859       time=       1.62
 Minus side of path:                     639 steps. Energy=    -531.1221625       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1120859 0.32671         -529.7853743  1.3368         -531.1221625   5.836   5.570  10.727   9.975
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     25650.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.48     9     9        3.34     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 9_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3595 Dev= 1.33% S= 78.28 time= 4.63
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        143
 DNEB run yielded 1 true transition state(s) time=  14.46
 isnewts> transition state is the same as number        1 energy=     -529.8543384524
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     749 steps. Energy=    -533.0888345       time=       2.26
 Minus side of path:                     656 steps. Energy=    -530.8574267       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0888345  3.2345         -529.8543385  1.0031         -530.8574267  21.057  20.193   2.116  50.565
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0113 Dev= 0.02% S= 3.34 time= 0.37
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.32

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     619 steps. Energy=    -530.1120859       time=       1.53
 Minus side of path:                     580 steps. Energy=    -530.0753328       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1120859 0.37583E-01     -530.0745030 0.82975E-03     -530.0753328   3.347   3.335   5.764  18.564
        Known (#9)                                              Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     25757.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.76     3     3       12.51    10 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3156 Dev= 2.38% S= 68.86 time= 4.33
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         81
 Converged to TS (number of iterations):        154
 DNEB run yielded 2 true transition state(s) time=  23.89

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     633 steps. Energy=    -537.7926316       time=       1.57
 Minus side of path:                     630 steps. Energy=    -533.5400126       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7926316  6.1827         -531.6098974  1.9301         -533.5400126  18.951  16.622   7.930  13.493
        *NEW* (Placed in 11)                                    Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     620 steps. Energy=    -530.9549176       time=       1.52
 Minus side of path:                     616 steps. Energy=    -531.8479540       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9549176 0.96893E-01     -530.8580245 0.98993         -531.8479540   5.621   5.382   1.966  54.430
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 10_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0712 Dev= 0.03% S= 12.69 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.07

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     674 steps. Energy=    -531.1221625       time=       1.68
 Minus side of path:                     633 steps. Energy=    -530.8574267       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1221625 0.44066         -530.6815059 0.17592         -530.8574267  13.215  12.519   5.305  20.169
        Known (#10)                                             Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     14672.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.40    11    11       24.47     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0976 Dev= 0.24% S= 2.44 time= 0.38
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.15

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     570 steps. Energy=    -538.2010919       time=       1.39
 Minus side of path:                     472 steps. Energy=    -537.7926316       time=       1.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919 0.40951         -537.7915814 0.10502E-02     -537.7926316   2.431   2.397  28.758   3.721
        Known (#2)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 4_S and 11_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.4517 Dev= 1.03% S= 67.18 time= 3.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  11.20

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     615 steps. Energy=    -533.7928919       time=       1.52
 Minus side of path:                     577 steps. Energy=    -533.5894789       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7928919 0.23528         -533.5576160 0.31863E-01     -533.5894789   5.375   4.802  16.460   6.500
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     17555.    
 decide> The unconnected minima in the chain and their distances are:
    11       24.94    13    13       12.70     3 
 

 tryconnect> 245-iteration DNEB run for minima 11_F and 13_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.4842 Dev= 1.52% S= 62.06 time= 3.54
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         71
 Converged to TS (number of iterations):         55
 DNEB run yielded 2 true transition state(s) time=  12.74
 isnewts> transition state is the same as number        2 energy=     -530.3910747601
 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:                     578 steps. Energy=    -530.7397001       time=       1.41
 Minus side of path:                     579 steps. Energy=    -533.5400126       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7397001 0.34863         -530.3910748  3.1489         -533.5400126   9.093   8.663   4.734  22.604
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     751 steps. Energy=    -528.3423467       time=       1.92
 Minus side of path:                     837 steps. Energy=    -529.9407045       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.3423467  7.1397         -521.2026750  8.7380         -529.9407045  32.917  25.929   5.286  20.241
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4027 Dev= 0.29% S= 16.20 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.09

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     617 steps. Energy=    -531.4035191       time=       1.51
 Minus side of path:                     631 steps. Energy=    -531.8479540       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4035191 0.15495         -531.2485644 0.59939         -531.8479540   6.999   5.800  27.562   3.882
        *NEW* (Placed in 18)                                    Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     7392.9    
 decide> The unconnected minima in the chain and their distances are:
     5       16.91    16    17       10.22    13    18       11.41     3 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 16_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 4.1026 Dev= 0.29% S= 18.91 time= 1.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.09

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     619 steps. Energy=    -528.3423467       time=       1.52
 Minus side of path:                     749 steps. Energy=    -533.5685880       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.3423467 0.20328         -528.1390713  5.4295         -533.5685880  18.001  16.859   5.065  21.124
        Known (#16)                                             *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 13_U and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2839 Dev= 0.30% S= 11.11 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.27

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     650 steps. Energy=    -532.2749167       time=       1.61
 Minus side of path:                     603 steps. Energy=    -531.8809077       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2749167 0.65831         -531.6166077 0.26430         -531.8809077   5.939   5.352   7.111  15.046
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3510 Dev= 0.31% S= 14.85 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=   6.21

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     714 steps. Energy=    -531.1718850       time=       1.79
 Minus side of path:                     662 steps. Energy=    -530.8574267       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1718850  2.2235         -528.9483949  1.9090         -530.8574267  20.090  16.440   7.564  14.146
        *NEW* (Placed in 22)                                    Known (#3)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 22 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2642.0    
 decide> The unconnected minima in the chain and their distances are:
     5        1.73    19    17       13.82     3 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1931 Dev= 3.10% S= 2.30 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.22

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     554 steps. Energy=    -533.5685880       time=       1.35
 Minus side of path:                     579 steps. Energy=    -533.5400126       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5685880  8.7859         -524.7826479  8.7574         -533.5400126   2.460   1.731  97.205   1.101
        Known (#19)                                             Known (#5)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 17_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5515 Dev= 0.54% S= 20.25 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.79

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1010 steps. Energy=    -532.9274622       time=       2.76
 Minus side of path:                     636 steps. Energy=    -531.2306952       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  1.8309         -531.0965866 0.13411         -531.2306952  17.056  15.193   4.028  26.564
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 24 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1929.5    
 decide> The unconnected minima in the chain and their distances are:
    17       12.01    24    24        5.82     3 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 24_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4173 Dev= 0.32% S= 17.28 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.47

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     757 steps. Energy=    -533.5027667       time=       1.94
 Minus side of path:                     938 steps. Energy=    -532.9274622       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5027667  2.8641         -530.6386566  2.2888         -532.9274622  33.324  30.758   2.114  50.617
        *NEW* (Placed in 25)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2593 Dev= 0.16% S= 6.82 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.62

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     634 steps. Energy=    -530.8574267       time=       1.56
 Minus side of path:                     687 steps. Energy=    -531.2306952       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8574267 0.18672         -530.6707098 0.55999         -531.2306952   7.156   5.829  26.963   3.968
        Known (#3)                                              Known (#24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 25 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     2137.6    
 decide> The unconnected minima in the chain and their distances are:
    17        8.65    21    20        2.55    13    13       11.38    24 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1470 Dev= 0.11% S= 8.85 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.60

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     569 steps. Energy=    -529.9407045       time=       1.38
 Minus side of path:                     668 steps. Energy=    -531.9056905       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9407045 0.40429E-02     -529.9366616  1.9690         -531.9056905   9.934   9.687   4.408  24.272
        Known (#17)                                             *NEW* (Placed in 26)
 Unconnected minimum 26 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0982 Dev= 0.06% S= 2.61 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.37

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     574 steps. Energy=    -531.8479540       time=       1.39
 Minus side of path:                     615 steps. Energy=    -532.2749166       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8479540 0.78215E-02     -531.8401325 0.43478         -532.2749166   2.612   2.549  29.287   3.653
        Known (#13)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 13_U and 24_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5924 Dev= 0.35% S= 14.83 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=   6.26

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     672 steps. Energy=    -531.2306952       time=       1.67
 Minus side of path:                     814 steps. Energy=    -533.3683880       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2306952  1.8480         -529.3827036  3.9857         -533.3683880  24.041  19.588   7.632  14.019
        Known (#24)                                             *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 27 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     2040.4    
 decide> The unconnected minima in the chain and their distances are:
    26        7.84    21    20       11.60    24 
 

 tryconnect> 70-iteration DNEB run for minima 21_U and 26_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0758 Dev= 0.04% S= 7.87 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.60

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     577 steps. Energy=    -531.8809077       time=       1.40
 Minus side of path:                     595 steps. Energy=    -531.9056905       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8809077 0.75427E-01     -531.8054805 0.10021         -531.9056905   8.011   7.838   3.182  33.622
        Known (#21)                                             Known (#26)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 20_F and 24_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5431 Dev= 0.28% S= 14.95 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.15
 isnewts> transition state is the same as number       23 energy=     -531.8401325047
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     593 steps. Energy=    -531.8479540       time=       1.44
 Minus side of path:                     627 steps. Energy=    -532.2749167       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8479540 0.78215E-02     -531.8401325 0.43478         -532.2749167   2.612   2.549  29.278   3.655
        Known (#13)                                             Known (#20)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 27 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1690.3    
 decide> The unconnected minima in the chain and their distances are:
    21       11.91    24 
 

 tryconnect> 105-iteration DNEB run for minima 21_F and 24_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4854 Dev= 0.63% S= 14.40 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   7.88

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     731 steps. Energy=    -533.3683880       time=       1.84
 Minus side of path:                     626 steps. Energy=    -531.8479540       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3683880  1.9953         -531.3730583 0.47490         -531.8479540  17.380  15.885   4.073  26.272
        Known (#27)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -530.0753328 0.82975E-03    -530.0745030 0.37583E-01    -530.1120859   3.347   3.335   5.764  18.564
   4     -530.1120859 0.32671        -529.7853743  1.3368        -531.1221625   5.836   5.570  10.727   9.975
   9     -531.1221625 0.44066        -530.6815059 0.17592        -530.8574267  13.215  12.519   5.305  20.169
  21     -530.8574267 0.18672        -530.6707098 0.55999        -531.2306952   7.156   5.829  26.963   3.968
  24     -531.2306952  1.8480        -529.3827036  3.9857        -533.3683880  24.041  19.588   7.632  14.019
  27     -533.3683880  1.9953        -531.3730583 0.47490        -531.8479540  17.380  15.885   4.073  26.272
  23     -531.8479540 0.78215E-02    -531.8401325 0.43478        -532.2749167   2.612   2.549  29.287   3.653
  16     -532.2749167 0.65831        -531.6166077 0.26430        -531.8809077   5.939   5.352   7.111  15.046
  25     -531.8809077 0.75427E-01    -531.8054805 0.10021        -531.9056905   8.011   7.838   3.182  33.622
  22     -531.9056905  1.9690        -529.9366616 0.40429E-02    -529.9407045   9.934   9.687   4.408  24.272
  13     -529.9407045  8.7380        -521.2026750  7.1397        -528.3423467  32.917  25.929   5.286  20.241
  15     -528.3423467 0.20328        -528.1390713  5.4295        -533.5685880  18.001  16.859   5.065  21.124
  18     -533.5685880  8.7859        -524.7826479  8.7574        -533.5400126   2.460   1.731  97.205   1.101
   7     -533.5400126  1.9301        -531.6098974  6.1827        -537.7926316  18.951  16.622   7.930  13.493
  10     -537.7926316 0.10502E-02    -537.7915814 0.40951        -538.2010919   2.431   2.397  28.758   3.721

 Number of TS in the path       =     15
 Number of cycles               =     12

 Elapsed time=                               301.61
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             71739 time=         144.38 %= 47.9
 OPTIM> # of energy+gradient+Hessian calls=      1594 time=          87.36 %= 29.0
