
 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 05/23/2012 at 21:32:48
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
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>  654 Cartesian coordinates will be optimised for  218 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 =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 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=    -447.6183047     RMS force=    0.9037121059E-06
 OPTIM> Final energy  =    -448.1533360     RMS force=    0.9654713322E-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=    0.19913E+06
 decide> The unconnected minima in the chain and their distances are:
     2       58.40     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 2_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 595 RMS= 0.0993 Dev= 5.78% S= 73.64 time= 75.94
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  42.83

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1949 steps. Energy=    -450.1624210       time=      25.62
 Minus side of path:                    1573 steps. Energy=    -447.4441040       time=      18.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1624210  8.6806         -441.4818003  5.9623         -447.4441040  63.101  44.391   2.639  82.601
        *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      3 steps with      2 missing connections, weight=    0.13401E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.72     3     4       15.23     1 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 3_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 525 RMS= 0.1424 Dev= 2.77% S= 57.84 time= 58.30
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  50.73

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1330 steps. Energy=    -448.1533360       time=      14.25
 Minus side of path:                    1474 steps. Energy=    -448.8008734       time=      16.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1533360  1.4421         -446.7112499  2.0896         -448.8008734  42.560  38.800   3.795  57.449
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0576 Dev= 0.02% S= 15.34 time= 4.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  45.92

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1316 steps. Energy=    -447.8063070       time=      13.87
 Minus side of path:                    1307 steps. Energy=    -447.4441040       time=      13.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8063070 0.41879         -447.3875195 0.56584E-01     -447.4441040  17.429  16.560   3.890  56.043
        *NEW* (Placed in 6)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     14495.    
 decide> The unconnected minima in the chain and their distances are:
     5       19.51     6     4       15.23     1 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.2881 Dev= 0.44% S= 22.01 time= 6.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  58.05
 isnewts> transition state is the same as number        1 energy=     -441.4818003068
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1701 steps. Energy=    -447.8063070       time=      20.22
 Minus side of path:                    1944 steps. Energy=    -450.1624210       time=      25.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8063070  6.3245         -441.4818003  8.6806         -450.1624210  59.956  37.317   2.389  91.239
        Known (#6)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 805 RMS= 0.0092 Dev= 5.48% S= 18.23 time= 139.15
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  35.27

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1367 steps. Energy=    -448.0353151       time=      16.09
 Minus side of path:                    1307 steps. Energy=    -447.6183047       time=      14.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0353151 0.74112         -447.2941981 0.32411         -447.6183047  25.267  23.646   3.354  64.993
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5130.6    
 decide> The unconnected minima in the chain and their distances are:
     5       17.25     7 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 7_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.5568 Dev= 0.72% S= 19.68 time= 6.82
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  68.07
 isnewts> transition state is the same as number        1 energy=     -441.4818003071
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     10261.    
 decide> The unconnected minima in the chain and their distances are:
     5       17.25     7 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0973 Dev= 7.54% S= 38.74 time= 137.77
 Following    2 images are candidates for TS:    4   14  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time= 171.03
 isnewts> transition state is the same as number        1 energy=     -441.4818003063
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     16031.    
 decide> The unconnected minima in the chain and their distances are:
     5       19.51     6     6       10.53     7 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.4209 Dev= 4.65% S= 35.83 time= 138.40
 Following    2 images are candidates for TS:    4   16  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         50
 DNEB run yielded 2 true transition state(s) time=  60.28
 isnewts> transition state is the same as number        1 energy=     -441.4818003071
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1299 steps. Energy=    -448.8008734       time=      13.52
 Minus side of path:                    1286 steps. Energy=    -448.6703231       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8008734 0.89429         -447.9065850 0.76374         -448.6703231   3.262   3.157  16.819  12.961
        Known (#5)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 6_U and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0382 Dev= 0.00% S= 10.54 time= 2.59
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  25.71

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1325 steps. Energy=    -448.0353151       time=      14.24
 Minus side of path:                    1307 steps. Energy=    -447.8063070       time=      13.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0353151 0.23325         -447.8020697 0.42373E-02     -447.8063070  10.712  10.533   2.741  79.528
        Known (#7)                                              Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4233.5    
 decide> The unconnected minima in the chain and their distances are:
     8       16.18     7 
 

 tryconnect> 140-iteration DNEB run for minima 7_S and 8_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.2803 Dev= 1.62% S= 18.18 time= 4.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  62.13
 isnewts> transition state is the same as number        1 energy=     -441.4818003071
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5697.8    
 decide> The unconnected minima in the chain and their distances are:
     8       17.86     6 
 

 tryconnect> 175-iteration DNEB run for minima 6_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.3754 Dev= 0.76% S= 20.33 time= 6.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  53.87
 isnewts> transition state is the same as number        1 energy=     -441.4818003071
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     8466.9    
 decide> The unconnected minima in the chain and their distances are:
     8       16.18     7 
 

 tryconnect> 805-iteration DNEB run for minima 7_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0909 Dev= 5.33% S= 36.41 time= 139.11
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  42.76
 isnewts> transition state is the same as number        1 energy=     -441.4818003071
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     11396.    
 decide> The unconnected minima in the chain and their distances are:
     8       17.86     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0404 Dev= 4.64% S= 36.95 time= 137.68
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=  30.34
 isnewts> transition state is the same as number        1 energy=     -441.4818003081
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     15272.    
 decide> The unconnected minima in the chain and their distances are:
     8       24.81     4 
 

 tryconnect> 245-iteration DNEB run for minima 4_S and 8_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 1.0017 Dev= 1.50% S= 40.97 time= 12.92
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  60.38

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1446 steps. Energy=    -446.8640713       time=      15.94
 Minus side of path:                    1573 steps. Energy=    -447.1596526       time=      17.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8640713  1.0947         -445.7693282  1.3903         -447.1596526  52.874  49.300   2.125 102.577
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     14873.    
 decide> The unconnected minima in the chain and their distances are:
     5       16.34     9     9       21.90     7 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.6945 Dev= 3.74% S= 23.08 time= 4.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  44.33

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1769 steps. Energy=    -448.8008734       time=      21.19
 Minus side of path:                    2042 steps. Energy=    -447.0403625       time=      26.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8008734  6.8746         -441.9263223  5.1140         -447.0403625  87.183  16.768  24.085   9.051
        Known (#5)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 7_S and 9_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3105 Dev= 0.42% S= 24.87 time= 9.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  36.27

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1865 steps. Energy=    -448.4376628       time=      23.06
 Minus side of path:                    1281 steps. Energy=    -446.5950048       time=      13.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4376628  3.7337         -444.7039446  1.8911         -446.5950048  41.250  37.128   2.819  77.341
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     9652.2    
 decide> The unconnected minima in the chain and their distances are:
    11        2.83     9     9       18.36    13    12       15.09     3 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1660 Dev= 0.63% S= 2.98 time= 1.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  20.49

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1302 steps. Energy=    -446.8640713       time=      13.54
 Minus side of path:                    1303 steps. Energy=    -447.0403625       time=      13.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8640713 0.74653         -446.1175418 0.92282         -447.0403625   2.932   2.826  24.792   8.793
        Known (#9)                                              Known (#11)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 9_F and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0231 Dev= 0.03% S= 18.43 time= 6.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  31.49

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1346 steps. Energy=    -446.8640713       time=      14.19
 Minus side of path:                    1286 steps. Energy=    -446.5950048       time=      13.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8640713 0.31551         -446.5485657 0.46439E-01     -446.5950048  19.252  18.366   3.478  62.678
        Known (#9)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 12_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 1.1539 Dev= 1.38% S= 30.29 time= 4.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  71.73

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1356 steps. Energy=    -449.4365095       time=      14.31
 Minus side of path:                    1570 steps. Energy=    -450.1624210       time=      17.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4365095  1.6870         -447.7494627  2.4130         -450.1624210  52.785  29.242   1.855 117.539
        *NEW* (Placed in 14)                                    Known (#3)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4129.5    
 decide> The unconnected minima in the chain and their distances are:
    13       16.04     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 13_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5911 Dev= 0.34% S= 16.58 time= 4.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  24.91
 isnewts> transition state is the same as number       10 energy=     -444.7039446405
 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:                    1301 steps. Energy=    -446.5950048       time=      13.54
 Minus side of path:                    1913 steps. Energy=    -448.4376628       time=      23.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.5950048  1.8911         -444.7039446  3.7337         -448.4376628  41.250  37.129   2.819  77.323
        Known (#13)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     6875.2    
 decide> The unconnected minima in the chain and their distances are:
    12       15.09     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 12_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0264 Dev= 4.22% S= 47.54 time= 135.94
 Following    2 images are candidates for TS:    9   20  
 Converged to TS (number of iterations):        122
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time= 101.76
 isnewts> transition state is the same as number       13 energy=     -447.7494627350
 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:                    1562 steps. Energy=    -450.1624210       time=      17.57
 Minus side of path:                    1362 steps. Energy=    -449.4365095       time=      14.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1624210  2.4130         -447.7494627  1.6870         -449.4365095  52.788  29.245   1.853 117.645
        Known (#3)                                              Known (#14)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1368 steps. Energy=    -448.0147576       time=      14.45
 Minus side of path:                    1410 steps. Energy=    -449.0523929       time=      15.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0147576  1.5740         -446.4407286  2.6117         -449.0523929  34.401  25.071   4.283  50.905
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     8258.9    
 decide> The unconnected minima in the chain and their distances are:
    13       16.04     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 13_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.0557 Dev= 14.64% S= 20.22 time= 137.23
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.80
 isnewts> transition state is the same as number       10 energy=     -444.7039446401
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     8499.5    
 decide> The unconnected minima in the chain and their distances are:
    13       20.41     6 
 

 tryconnect> 210-iteration DNEB run for minima 6_S and 13_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0876 Dev= 0.57% S= 22.71 time= 9.57
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.61
 isnewts> transition state is the same as number       10 energy=     -444.7039446401
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8820.6    
 decide> The unconnected minima in the chain and their distances are:
    13       20.66     7 
 

 tryconnect> 210-iteration DNEB run for minima 7_S and 13_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1410 Dev= 0.68% S= 22.54 time= 9.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.29
 isnewts> transition state is the same as number       10 energy=     -444.7039446401
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     10467.    
 decide> The unconnected minima in the chain and their distances are:
    12       16.45    16    15       18.19     3 
 

 tryconnect> 140-iteration DNEB run for minima 12_F and 16_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0531 Dev= 0.04% S= 16.58 time= 4.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  35.07

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1336 steps. Energy=    -449.0523929       time=      14.00
 Minus side of path:                    1312 steps. Energy=    -448.4376628       time=      13.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0523929 0.63182         -448.4205712 0.17092E-01     -448.4376628  16.702  16.456   4.994  43.656
        Known (#16)                                             Known (#12)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 3_S and 15_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.3344 Dev= 1.88% S= 25.45 time= 6.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  44.25

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1437 steps. Energy=    -447.4786989       time=      15.60
 Minus side of path:                    1344 steps. Energy=    -447.0049004       time=      14.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4786989  3.8149         -443.6637862  3.3411         -447.0049004  32.178  21.039  19.555  11.148
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     8413.0    
 decide> The unconnected minima in the chain and their distances are:
    16       20.34     3 
 

 tryconnect> 210-iteration DNEB run for minima 3_S and 16_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2406 Dev= 0.50% S= 34.46 time= 9.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  44.89
 isnewts> transition state is the same as number       16 energy=     -446.4407286318
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1410 steps. Energy=    -449.0523929       time=      15.12
 Minus side of path:                    1372 steps. Energy=    -448.0147576       time=      14.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0523929  2.6117         -446.4407286  1.5740         -448.0147576  34.402  25.071   4.281  50.922
        Known (#16)                                             Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     11086.    
 decide> The unconnected minima in the chain and their distances are:
    11       22.30     7 
 

 tryconnect> 210-iteration DNEB run for minima 7_S and 11_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0844 Dev= 0.77% S= 25.39 time= 9.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  32.45

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1301 steps. Energy=    -448.0918348       time=      13.56
 Minus side of path:                    1421 steps. Energy=    -447.0403625       time=      15.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0918348  3.7504         -444.3413908  2.6990         -447.0403625  29.676  22.044   9.800  22.245
        *NEW* (Placed in 19)                                    Known (#11)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4.4489    
 decide> The unconnected minima in the chain and their distances are:
    19        1.64     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1345 Dev= 0.37% S= 1.79 time= 1.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  19.30

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1254 steps. Energy=    -448.0918347       time=      12.86
 Minus side of path:                    1285 steps. Energy=    -448.0353151       time=      13.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0918347 0.81372         -447.2781169 0.75720         -448.0353151   1.803   1.644 148.857   1.464
        Known (#19)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -447.6183047 0.32411        -447.2941981 0.74112        -448.0353151  25.267  23.646   3.354  64.993
  21     -448.0353151 0.75720        -447.2781169 0.81372        -448.0918348   1.803   1.644 148.857   1.464
  20     -448.0918348  3.7504        -444.3413908  2.6990        -447.0403625  29.676  22.044   9.800  22.245
   9     -447.0403625  5.1140        -441.9263223  6.8746        -448.8008734  87.183  16.768  24.085   9.051
   2     -448.8008734  2.0896        -446.7112499  1.4421        -448.1533360  42.560  38.800   3.795  57.449

 Number of TS in the path       =      5
 Number of cycles               =     22

 Elapsed time=                              3290.84
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            272043 time=        2006.78 %= 61.0
 OPTIM> # of energy+gradient+Hessian calls=      2127 time=         581.16 %= 17.7
