
 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 21:46:16
  [-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>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -447.5510620     RMS force=    0.9398013870E-06
 OPTIM> Final energy  =    -447.3128016     RMS force=    0.9581445813E-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=    0.61790E+06
 decide> The unconnected minima in the chain and their distances are:
     2       85.17     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0371 Dev= 4.67% S= 108.39 time= 140.31
 Following    3 images are candidates for TS:    8   12   15  
 Converged to TS (number of iterations):         99
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):        249
 DNEB run yielded 3 true transition state(s) time= 261.98

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1376 steps. Energy=    -447.8768534       time=      16.34
 Minus side of path:                    1294 steps. Energy=    -445.1173177       time=      15.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8768534  2.7615         -445.1153959 0.19218E-02     -445.1173177  16.820  11.771   6.663  32.716
        *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:                    1321 steps. Energy=    -448.3335949       time=      15.91
 Minus side of path:                    1315 steps. Energy=    -448.4820488       time=      16.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3335949  2.5284         -445.8051711  2.6769         -448.4820488  13.477  10.680  16.848  12.939
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1419 steps. Energy=    -447.3128016       time=      19.96
 Minus side of path:                    2002 steps. Energy=    -448.4820488       time=      30.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.3128016  1.4943         -445.8185401  2.6635         -448.4820488  80.227  69.500   1.463 148.999
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     64321.    
 decide> The unconnected minima in the chain and their distances are:
     5       40.07     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 5_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 420 RMS= 0.1199 Dev= 1.73% S= 46.01 time= 38.72
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=  67.10

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1395 steps. Energy=    -447.5510620       time=      18.46
 Minus side of path:                    1317 steps. Energy=    -444.8265417       time=      16.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5510620  2.7903         -444.7607311 0.65811E-01     -444.8265417  23.759   8.924   6.209  35.108
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     71749.    
 decide> The unconnected minima in the chain and their distances are:
     5       41.55     7 
 

 tryconnect> 420-iteration DNEB run for minima 5_F and 7_S using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 420 RMS= 0.0582 Dev= 2.08% S= 48.29 time= 38.48
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  62.66

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    2779 steps. Energy=    -453.7179648       time=      47.93
 Minus side of path:                    2042 steps. Energy=    -451.6132714       time=      31.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7179648  10.063         -443.6546034  7.9587         -451.6132714  85.550  27.716   6.331  34.435
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     86910.    
 decide> The unconnected minima in the chain and their distances are:
     6       44.30     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 6_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 455 RMS= 0.1696 Dev= 3.47% S= 52.99 time= 45.00
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  69.34
 isnewts> transition state is the same as number        2 energy=     -445.8051711202
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1316 steps. Energy=    -448.3335949       time=      14.73
 Minus side of path:                    1299 steps. Energy=    -448.4820488       time=      15.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3335949  2.5284         -445.8051711  2.6769         -448.4820488  13.477  10.681  16.854  12.935
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     95846.    
 decide> The unconnected minima in the chain and their distances are:
     6       45.76     7 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 7_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 455 RMS= 0.1028 Dev= 5.10% S= 55.06 time= 45.18
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         90
 Converged to TS (number of iterations):        109
 DNEB run yielded 2 true transition state(s) time= 131.88
 isnewts> transition state is the same as number        2 energy=     -445.8051711202
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        5 energy=     -443.6546033617
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2587 steps. Energy=    -453.6746718       time=      40.88
 Minus side of path:                    2047 steps. Energy=    -451.6132714       time=      28.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.6746718  10.020         -443.6546034  7.9587         -451.6132714  82.057  27.646   6.018  36.225
        *NEW* (Placed in 10)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.11314E+06
 decide> The unconnected minima in the chain and their distances are:
     5       45.63     4     4       26.26     1 
 

 tryconnect> 455-iteration DNEB run for minima 4_U and 5_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 455 RMS= 0.0664 Dev= 2.70% S= 53.10 time= 44.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  57.70

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    2053 steps. Energy=    -449.1003836       time=      28.38
 Minus side of path:                    1720 steps. Energy=    -447.7312423       time=      20.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1003836  5.7425         -443.3579328  4.3733         -447.7312423  74.229  20.074  13.733  15.874
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.0783 Dev= 1.01% S= 26.99 time= 13.02
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  30.25
 isnewts> transition state is the same as number        1 energy=     -445.1153958765
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1440 steps. Energy=    -447.8768534       time=      16.32
 Minus side of path:                    1284 steps. Energy=    -445.1173176       time=      13.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8768534  2.7615         -445.1153959 0.19218E-02     -445.1173176  16.818  11.771   6.633  32.864
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=    0.11835E+06
 decide> The unconnected minima in the chain and their distances are:
     5       45.97     3     4       27.67     7 
 

 tryconnect> 455-iteration DNEB run for minima 3_U and 5_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 455 RMS= 0.0788 Dev= 2.98% S= 53.00 time= 44.45
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  56.23
 isnewts> transition state is the same as number        8 energy=     -443.3579327873
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2014 steps. Energy=    -449.1003836       time=      26.76
 Minus side of path:                    1704 steps. Energy=    -447.7312423       time=      20.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1003836  5.7425         -443.3579328  4.3733         -447.7312423  74.224  20.067  13.767  15.835
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 4_U and 7_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0167 Dev= 0.16% S= 27.95 time= 16.99
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  29.45

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1403 steps. Energy=    -444.8265417       time=      15.54
 Minus side of path:                    1343 steps. Energy=    -445.1173177       time=      14.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.8265417 0.36462         -444.4619251 0.65539         -445.1173177  29.561  27.709   1.698 128.354
        Known (#7)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.11688E+06
 decide> The unconnected minima in the chain and their distances are:
     6       48.89     3 
 

 tryconnect> 490-iteration DNEB run for minima 3_S and 6_F using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 490 RMS= 0.2001 Dev= 3.69% S= 59.20 time= 51.31
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  81.81

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1294 steps. Energy=    -448.9250093       time=      14.21
 Minus side of path:                    1269 steps. Energy=    -449.0641102       time=      13.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9250093  2.5379         -446.3870754  2.6770         -449.0641102  13.536  10.704  16.692  13.060
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     87901.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.40    13    13       40.68     3 
 

 tryconnect> 280-iteration DNEB run for minima 5_F and 13_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0200 Dev= 0.20% S= 27.67 time= 16.93
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  28.38

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1285 steps. Energy=    -448.9250093       time=      13.68
 Minus side of path:                    1525 steps. Energy=    -448.3335949       time=      17.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9250093 0.74121         -448.1837987 0.14980         -448.3335949  33.370  27.548   1.611 135.340
        Known (#13)                                             Known (#5)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 420-iteration DNEB run for minima 3_S and 13_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 420 RMS= 0.0651 Dev= 0.67% S= 47.09 time= 37.83
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  52.63
 isnewts> transition state is the same as number        1 energy=     -445.1153959081
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     81034.    
 decide> The unconnected minima in the chain and their distances are:
    13       43.27     4 
 

 tryconnect> 420-iteration DNEB run for minima 4_S and 13_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 420 RMS= 0.1074 Dev= 0.87% S= 50.28 time= 37.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  60.76
 isnewts> transition state is the same as number        8 energy=     -443.3579327873
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     91110.    
 decide> The unconnected minima in the chain and their distances are:
    14       45.00     3 
 

 tryconnect> 455-iteration DNEB run for minima 3_S and 14_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 455 RMS= 0.1083 Dev= 3.07% S= 53.86 time= 44.31
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  62.74
 isnewts> transition state is the same as number       12 energy=     -446.3870753979
 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:                    1286 steps. Energy=    -448.9250093       time=      13.54
 Minus side of path:                    1278 steps. Energy=    -449.0641102       time=      13.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9250093  2.5379         -446.3870754  2.6770         -449.0641102  13.536  10.703  16.709  13.047
        Known (#13)                                             Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.10703E+06
 decide> The unconnected minima in the chain and their distances are:
    14       47.48     4 
 

 tryconnect> 490-iteration DNEB run for minima 4_S and 14_F using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 490 RMS= 0.2481 Dev= 4.52% S= 56.67 time= 51.50
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=  56.31
 isnewts> transition state is the same as number        8 energy=     -443.3579327874
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.11731E+06
 decide> The unconnected minima in the chain and their distances are:
     6       48.95     4 
 

 tryconnect> 490-iteration DNEB run for minima 4_S and 6_F using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 490 RMS= 0.0831 Dev= 2.85% S= 58.16 time= 51.52
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  55.17
 isnewts> transition state is the same as number        8 energy=     -443.3579327874
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12864E+06
 decide> The unconnected minima in the chain and their distances are:
     5       40.07     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7984714498E-01
 Double-ended search iterations= 805 RMS= 0.0271 Dev= 4.67% S= 55.04 time= 138.68
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  48.87
 isnewts> transition state is the same as number        4 energy=     -444.7607311075
 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:                    1369 steps. Energy=    -447.5510620       time=      14.73
 Minus side of path:                    1313 steps. Energy=    -444.8265417       time=      13.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5510620  2.7903         -444.7607311 0.65811E-01     -444.8265417  23.757   8.922   6.218  35.059
        Known (#1)                                              Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.13464E+06
 decide> The unconnected minima in the chain and their distances are:
    13       40.68     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 13_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6569044378E-01
 Double-ended search iterations= 805 RMS= 0.0249 Dev= 4.50% S= 57.17 time= 138.30
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  47.88
 isnewts> transition state is the same as number        8 energy=     -443.3579327873
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.13851E+06
 decide> The unconnected minima in the chain and their distances are:
    13       51.74     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 13_F using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 525 RMS= 0.0337 Dev= 1.28% S= 61.16 time= 59.12
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  57.97
 isnewts> transition state is the same as number        4 energy=     -444.7607311076
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.14350E+06
 decide> The unconnected minima in the chain and their distances are:
     5       41.55     7 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 7_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7984714498E-01
 Double-ended search iterations= 805 RMS= 0.0234 Dev= 2.11% S= 56.60 time= 138.76
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=  50.31
 isnewts> transition state is the same as number        5 energy=     -443.6546033617
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.15516E+06
 decide> The unconnected minima in the chain and their distances are:
    13       53.74     7 
 

 tryconnect> 560-iteration DNEB run for minima 7_S and 13_F using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1365657147    
 Double-ended search iterations= 560 RMS= 0.0702 Dev= 2.82% S= 65.67 time= 67.33
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=  64.01
 isnewts> transition state is the same as number        5 energy=     -443.6546033617
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.16207E+06
 decide> The unconnected minima in the chain and their distances are:
    13       43.27     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 13_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9705470377E-01
 Double-ended search iterations= 805 RMS= 0.0304 Dev= 4.14% S= 59.57 time= 138.70
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  44.12
 isnewts> transition state is the same as number        8 energy=     -443.3579327891
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.17359E+06
 decide> The unconnected minima in the chain and their distances are:
    14       55.78     1 
 

 tryconnect> 560-iteration DNEB run for minima 1_S and 14_F using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 560 RMS= 0.0562 Dev= 3.58% S= 69.13 time= 67.19
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  69.32
 isnewts> transition state is the same as number        5 energy=     -443.6546033617
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.17382E+06
 decide> The unconnected minima in the chain and their distances are:
     6       44.30     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 805 RMS= 0.0848 Dev= 4.95% S= 60.01 time= 138.57
 Following    2 images are candidates for TS:    9   11  
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):        102
 DNEB run yielded 2 true transition state(s) time= 121.54
 isnewts> transition state is the same as number        5 energy=     -443.6546033618
 tryconnect> Will not repeat search for TS      1 same as TS      5
 isnewts> transition state is the same as number        2 energy=     -445.8051711206
 tryconnect> Will not repeat search for TS      2 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=    0.18222E+06
 decide> The unconnected minima in the chain and their distances are:
    14       45.00     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 14_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0671 Dev= 4.69% S= 58.52 time= 138.24
 Following    2 images are candidates for TS:    9   12  
 Converged to TS (number of iterations):        106
 Converged to TS (number of iterations):         97
 DNEB run yielded 2 true transition state(s) time= 113.34
 isnewts> transition state is the same as number        1 energy=     -445.1153958782
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number       12 energy=     -446.3870753979
 tryconnect> Will not repeat search for TS      2 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.19004E+06
 decide> The unconnected minima in the chain and their distances are:
     5       45.63     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 5_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0370 Dev= 5.09% S= 59.20 time= 138.88
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  27.15

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1365 steps. Energy=    -447.8768534       time=      14.67
 Minus side of path:                    1567 steps. Energy=    -448.9250093       time=      18.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8768534  5.8585         -442.0183743  6.9066         -448.9250093  49.366  40.829   6.774  32.182
        Known (#3)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -447.5510620  2.7903        -444.7607311 0.65811E-01    -444.8265417  23.759   8.924   6.209  35.108
  11     -444.8265417 0.36462        -444.4619251 0.65539        -445.1173177  29.561  27.709   1.698 128.354
   1     -445.1173177 0.19218E-02    -445.1153959  2.7615        -447.8768534  16.820  11.771   6.663  32.716
  16     -447.8768534  5.8585        -442.0183743  6.9066        -448.9250093  49.366  40.829   6.774  32.182
  13     -448.9250093 0.74121        -448.1837987 0.14980        -448.3335949  33.370  27.548   1.611 135.340
   2     -448.3335949  2.5284        -445.8051711  2.6769        -448.4820488  13.477  10.680  16.848  12.939
   3     -448.4820488  2.6635        -445.8185401  1.4943        -447.3128016  80.227  69.500   1.463 148.999

 Number of TS in the path       =      7
 Number of cycles               =     23

 Elapsed time=                              4323.61
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            352986 time=        2628.51 %= 60.8
 OPTIM> # of energy+gradient+Hessian calls=      2888 time=         806.13 %= 18.6
