
 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 11:48:02
  [-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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 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      2.429463211    
 Double-ended search iterations= 315 RMS= 0.3485 Dev= 2.10% S= 40.96 time= 5.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=  10.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     584 steps. Energy=    -532.3953427       time=       1.46
 Minus side of path:                     655 steps. Energy=    -533.3683880       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3953427 0.31896         -532.0763826  1.2920         -533.3683880   6.032   5.729   9.810  10.908
        *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=     27479.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.80     3     3       10.04     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 280 RMS= 2.5241 Dev= 1.62% S= 36.92 time= 4.70
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.23

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4594 Dev= 0.59% S= 12.07 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.56

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     768 steps. Energy=    -531.7815591       time=       2.07
 Minus side of path:                     649 steps. Energy=    -532.3906470       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7815591  3.7922         -527.9893646  4.4013         -532.3906470  10.994   4.547  15.211   7.035
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     30053.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.77     4     3        8.10     5     5        7.23     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 4_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 0.7563 Dev= 1.56% S= 38.54 time= 5.91
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.16

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     693 steps. Energy=    -535.4971602       time=       1.81
 Minus side of path:                     668 steps. Energy=    -531.5023667       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4971602  8.1543         -527.3428326  4.1595         -531.5023667  23.528  13.849   5.219  20.501
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2158 Dev= 0.17% S= 8.24 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.94

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     673 steps. Energy=    -531.7815591       time=       1.77
 Minus side of path:                     626 steps. Energy=    -532.3953427       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7815591 0.44098         -531.3405771  1.0548         -532.3953427  10.189   8.105   4.962  21.565
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0862 Dev= 0.69% S= 8.21 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     684 steps. Energy=    -531.9107731       time=       1.80
 Minus side of path:                     617 steps. Energy=    -530.0753328       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9107731  1.9581         -529.9526269 0.12271         -530.0753328  10.774   6.922  26.563   4.028
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     15132.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.28     7     8       23.72     3     5        7.01     9 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 254 RMS= 15.3791 Dev= 19.19% S= 25.11 time= 1.69
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  15.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     622 steps. Energy=    -531.0736778       time=       1.61
 Minus side of path:                     659 steps. Energy=    -534.9915375       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0736778 0.45825         -530.6154237  4.3761         -534.9915375  11.323   9.739   2.435  43.947
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 3_U and 8_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1297 Dev= 0.70% S= 32.82 time= 3.61
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.57

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     664 steps. Energy=    -530.2300434       time=       1.77
 Minus side of path:                     626 steps. Energy=    -529.7183745       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2300434  1.5311         -528.6989356  1.0194         -529.7183745   9.320   5.928   9.086  11.777
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3352 Dev= 0.23% S= 7.48 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.73

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     572 steps. Energy=    -531.8958546       time=       1.39
 Minus side of path:                     580 steps. Energy=    -531.9107731       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8958546 0.60675E-02     -531.8897871 0.20986E-01     -531.9107731   1.315   1.308   7.011  15.261
        *NEW* (Placed in 14)                                    Known (#9)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     10023.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.28     7     8       17.29    12    13       11.74     4     5        7.19    14 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0739 Dev= 4.99% S= 22.58 time= 37.44
 Following    2 images are candidates for TS:    4   12  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time=   8.40

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     549 steps. Energy=    -538.2010919       time=       1.37
 Minus side of path:                     626 steps. Energy=    -534.6237536       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919  5.8671         -532.3340257  2.2897         -534.6237536   9.495   7.065   6.997  15.292
        Known (#2)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     585 steps. Energy=    -533.2769622       time=       1.47
 Minus side of path:                     606 steps. Energy=    -534.3529725       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2769622 0.36929         -532.9076745  1.4453         -534.3529725   7.820   6.763   3.415  31.337
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 8_U and 12_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1614 Dev= 0.28% S= 20.63 time= 1.90
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.00

 tryconnect> 105-iteration DNEB run for minima 4_U and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3395 Dev= 0.11% S= 12.28 time= 0.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.61

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     737 steps. Energy=    -531.6826628       time=       2.05
 Minus side of path:                     589 steps. Energy=    -529.7183745       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6826628  1.9960         -529.6866489 0.31726E-01     -529.7183745  16.635  16.186   5.491  19.486
        *NEW* (Placed in 18)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2809 Dev= 0.35% S= 7.64 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        149
 DNEB run yielded 1 true transition state(s) time=  14.28

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     715 steps. Energy=    -534.6150961       time=       1.80
 Minus side of path:                     682 steps. Energy=    -531.8958546       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6150961  2.9991         -531.6160137 0.27984         -531.8958546  17.637  12.418   2.940  36.398
        *NEW* (Placed in 19)                                    Known (#14)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     11313.    
 decide> The unconnected minima in the chain and their distances are:
    15       12.10     7     8       19.17    13    13       12.79     3     3        7.41    14 
 

 tryconnect> 105-iteration DNEB run for minima 7_U and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1732 Dev= 0.20% S= 12.72 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.04

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     653 steps. Energy=    -534.6237536       time=       1.62
 Minus side of path:                     807 steps. Energy=    -535.4971602       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6237536  1.6831         -532.9406611  2.5565         -535.4971602  15.282  12.118   3.405  31.428
        Known (#15)                                             Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 8_F and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2536 Dev= 0.19% S= 21.95 time= 1.88
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.63
 isnewts> transition state is the same as number        7 energy=     -528.6989356477
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     660 steps. Energy=    -530.2300434       time=       1.64
 Minus side of path:                     626 steps. Energy=    -529.7183745       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2300434  1.5311         -528.6989356  1.0194         -529.7183745   9.320   5.929   9.071  11.795
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2372 Dev= 0.16% S= 13.33 time= 0.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.97
 isnewts> transition state is the same as number       11 energy=     -529.6866489021
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     605 steps. Energy=    -529.7183745       time=       1.48
 Minus side of path:                     721 steps. Energy=    -531.6826628       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7183745 0.31726E-01     -529.6866489  1.9960         -531.6826628  16.633  16.183   5.506  19.433
        Known (#13)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3240 Dev= 0.37% S= 7.81 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   9.08

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     676 steps. Energy=    -532.3953427       time=       1.68
 Minus side of path:                     598 steps. Energy=    -531.3412309       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3953427  1.5251         -530.8702218 0.47101         -531.3412309  16.983  15.836   4.039  26.489
        Known (#3)                                              *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     10731.    
 decide> The unconnected minima in the chain and their distances are:
     7       19.33    12    12       14.56     4     3        7.48     9 
 

 tryconnect> 175-iteration DNEB run for minima 7_F and 12_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1943 Dev= 1.52% S= 22.95 time= 1.88
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.27

 tryconnect> 140-iteration DNEB run for minima 4_U and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1585 Dev= 0.20% S= 15.73 time= 1.24
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.27

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     706 steps. Energy=    -531.6826628       time=       1.77
 Minus side of path:                     754 steps. Energy=    -531.5613654       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6826628  1.7277         -529.9549470  1.6064         -531.5613654  25.081  22.742   3.134  34.140
        Known (#18)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5356 Dev= 0.56% S= 7.87 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.43
 isnewts> transition state is the same as number       16 energy=     -530.8702217580
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     590 steps. Energy=    -531.3412309       time=       1.44
 Minus side of path:                     685 steps. Energy=    -532.3953427       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3412309 0.47101         -530.8702218  1.5251         -532.3953427  16.983  15.837   4.028  26.567
        Known (#20)                                             Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     4830.5    
 decide> The unconnected minima in the chain and their distances are:
     8       10.05    21    13       11.74     4     6        8.34    14 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 21_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3911 Dev= 0.30% S= 15.62 time= 0.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.13

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     642 steps. Energy=    -528.4742359       time=       1.59
 Minus side of path:                     632 steps. Energy=    -531.5613654       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4742359 0.45285E-01     -528.4289511  3.1324         -531.5613654  11.088   8.170  13.297   8.047
        *NEW* (Placed in 22)                                    Known (#21)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 4_U and 13_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.1167 Dev= 32.50% S= 23.06 time= 37.28
 Following    3 images are candidates for TS:    2    4   23  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         46
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         20
 DNEB run yielded 3 true transition state(s) time=  11.09
 isnewts> transition state is the same as number       11 energy=     -529.6866489019
 tryconnect> Will not repeat search for TS      3 same as TS     11

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     627 steps. Energy=    -533.3557141       time=       1.54
 Minus side of path:                     652 steps. Energy=    -533.2996539       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3557141 0.24296         -533.1127511 0.18690         -533.2996539   7.167   6.030  15.480   6.912
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     602 steps. Energy=    -533.3683880       time=       1.47
 Minus side of path:                     558 steps. Energy=    -533.3557141       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3683880 0.12751E-01     -533.3556366 0.77448E-04     -533.3557141   0.687   0.686  10.121  10.572
        Known (#4)                                              Known (#23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4285 Dev= 0.71% S= 9.03 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.17

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     602 steps. Energy=    -532.3955328       time=       1.47
 Minus side of path:                     618 steps. Energy=    -531.7815591       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3955328  1.2116         -531.1839424 0.59762         -531.7815591   6.113   4.190  17.892   5.980
        *NEW* (Placed in 25)                                    Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 25 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      3 missing connections, weight=     2578.0    
 decide> The unconnected minima in the chain and their distances are:
     8        6.93    22    13       11.86    23    25        8.32     9 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2783 Dev= 0.13% S= 7.51 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.52

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     635 steps. Energy=    -531.5023667       time=       1.57
 Minus side of path:                     595 steps. Energy=    -528.4742359       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5023667  3.0358         -528.4665683 0.76677E-02     -528.4742359   7.794   6.935  13.193   8.110
        Known (#8)                                              Known (#22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 13_F and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1686 Dev= 0.17% S= 12.40 time= 0.75
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.86
 isnewts> transition state is the same as number       11 energy=     -529.6866489020
 tryconnect> Will not repeat search for TS      1 same as TS     11

 tryconnect> 70-iteration DNEB run for minima 9_S and 25_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3894 Dev= 0.85% S= 8.94 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.53
 isnewts> transition state is the same as number       22 energy=     -531.1839424263
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     617 steps. Energy=    -532.3955328       time=       1.51
 Minus side of path:                     645 steps. Energy=    -531.7815591       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3955328  1.2116         -531.1839424 0.59762         -531.7815591   6.113   4.190  17.882   5.984
        Known (#25)                                             Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 25 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     3160.8    
 decide> The unconnected minima in the chain and their distances are:
    13       13.71    24     6        8.36     9 
 

 tryconnect> 140-iteration DNEB run for minima 13_F and 24_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1931 Dev= 0.11% S= 14.42 time= 1.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   4.96
 isnewts> transition state is the same as number       11 energy=     -529.6866489019
 tryconnect> Will not repeat search for TS      1 same as TS     11

 tryconnect> 70-iteration DNEB run for minima 6_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3741 Dev= 0.74% S= 9.03 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.27
 isnewts> transition state is the same as number       22 energy=     -531.1839424262
 tryconnect> Will not repeat search for TS      1 same as TS     22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 25 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     3770.0    
 decide> The unconnected minima in the chain and their distances are:
    12       14.68    23    25        8.46    14 
 

 tryconnect> 140-iteration DNEB run for minima 12_F and 23_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1860 Dev= 0.21% S= 15.89 time= 1.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   8.20

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     735 steps. Energy=    -531.5613654       time=       1.88
 Minus side of path:                     614 steps. Energy=    -531.1754659       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5613654  1.1900         -530.3713797 0.80409         -531.1754659  14.774  12.858   7.052  15.174
        Known (#21)                                             *NEW* (Placed in 26)
 Unconnected minimum 26 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 14_S and 25_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3053 Dev= 1.01% S= 9.14 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.69
 isnewts> transition state is the same as number       22 energy=     -531.1839424263
 tryconnect> Will not repeat search for TS      1 same as TS     22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     3924.8    
 decide> The unconnected minima in the chain and their distances are:
    12       14.79     3     5        7.01     9 
 

 tryconnect> 140-iteration DNEB run for minima 3_U and 12_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2132 Dev= 0.28% S= 16.00 time= 1.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.75

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     817 steps. Energy=    -531.1754659       time=       2.20
 Minus side of path:                     770 steps. Energy=    -533.3683880       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1754659  1.4104         -529.7650373  3.6034         -533.3683880  19.868  15.801   4.169  25.666
        Known (#26)                                             Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 560-iteration DNEB run for minima 5_F and 9_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 560 RMS= 0.6257 Dev= 4.85% S= 8.99 time= 18.19
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     665 steps. Energy=    -531.9107731       time=       1.67
 Minus side of path:                     607 steps. Energy=    -531.7815591       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9107731  8.8441         -523.0666516  8.7149         -531.7815591   7.730   7.009  10.372  10.316
        Known (#9)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -530.0753328 0.12271        -529.9526269  1.9581        -531.9107731  10.774   6.922  26.563   4.028
  27     -531.9107731  8.8441        -523.0666516  8.7149        -531.7815591   7.730   7.009  10.372  10.316
   4     -531.7815591 0.44098        -531.3405771  1.0548        -532.3953427  10.189   8.105   4.962  21.565
   1     -532.3953427 0.31896        -532.0763826  1.2920        -533.3683880   6.032   5.729   9.810  10.908
  26     -533.3683880  3.6034        -529.7650373  1.4104        -531.1754659  19.868  15.801   4.169  25.666
  25     -531.1754659 0.80409        -530.3713797  1.1900        -531.5613654  14.774  12.858   7.052  15.174
  19     -531.5613654  3.1324        -528.4289511 0.45285E-01    -528.4742359  11.088   8.170  13.297   8.047
  23     -528.4742359 0.76677E-02    -528.4665683  3.0358        -531.5023667   7.794   6.935  13.193   8.110
   3     -531.5023667  4.1595        -527.3428326  8.1543        -535.4971602  23.528  13.849   5.219  20.501
  13     -535.4971602  2.5565        -532.9406611  1.6831        -534.6237536  15.282  12.118   3.405  31.428
   9     -534.6237536  2.2897        -532.3340257  5.8671        -538.2010919   9.495   7.065   6.997  15.292

 Number of TS in the path       =     11
 Number of cycles               =     12

 Elapsed time=                               496.50
 OPTIM> # of energy calls=                        338 time=           0.67 %=  0.1
 OPTIM> # of energy+gradient calls=            128279 time=         255.96 %= 51.6
 OPTIM> # of energy+gradient+Hessian calls=      2562 time=         138.95 %= 28.0
