
 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 05/25/2012 at 12:50:54
  [-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=    -449.4734289     RMS force=    0.9533708215E-06
 OPTIM> Final energy  =    -449.2136111     RMS force=    0.9795064463E-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=    0.45707E+06
 decide> The unconnected minima in the chain and their distances are:
     2       77.03     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     0.2729573622E-01
 Double-ended search iterations= 805 RMS= 0.0151 Dev= 4.90% S= 91.24 time= 141.44
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=  72.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1302 steps. Energy=    -449.2954746       time=      13.76
 Minus side of path:                    1361 steps. Energy=    -450.8498751       time=      14.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2954746 0.78060E-01     -449.2174150  1.6325         -450.8498751  22.637  22.131   1.783 122.274
        *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=    0.58145E+06
 decide> The unconnected minima in the chain and their distances are:
     2       83.38     3     3       12.14     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 805 RMS= 0.0307 Dev= 6.21% S= 102.68 time= 139.82
 Following    2 images are candidates for TS:   16   23  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time= 141.72

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1274 steps. Energy=    -449.2954746       time=      13.18
 Minus side of path:                    1296 steps. Energy=    -449.4734289       time=      13.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2954746 0.17626E-01     -449.2778484 0.19558         -449.4734289  12.212  12.140   2.088 104.422
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 newconnect> skipping DIJKSTRA pair number        2 minima        3       1 distance is now      0.000000000    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.67559E+06
 decide> The unconnected minima in the chain and their distances are:
     2       87.75     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4901922056E-01
 Double-ended search iterations= 805 RMS= 0.0658 Dev= 3.21% S= 110.42 time= 139.36
 Following    3 images are candidates for TS:    7   11   16  
 Converged to TS (number of iterations):        169
 Converged to TS (number of iterations):        195
 Converged to TS (number of iterations):         78
 DNEB run yielded 3 true transition state(s) time= 248.01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    2084 steps. Energy=    -449.2136111       time=      31.01
 Minus side of path:                    1393 steps. Energy=    -450.1447127       time=      15.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2136111 0.71414         -448.4994732  1.6452         -450.1447127  71.533  62.847   2.085 104.563
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1309 steps. Energy=    -450.0835994       time=      13.82
 Minus side of path:                    1610 steps. Energy=    -452.0651925       time=      18.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0835994 0.17499E-01     -450.0661004  1.9991         -452.0651925  23.224  21.861   1.766 123.454
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1292 steps. Energy=    -449.1079010       time=      13.40
 Minus side of path:                    2273 steps. Energy=    -451.8661457       time=      31.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1079010 0.66203E-01     -449.0416982  2.8244         -451.8661457  50.157  46.682   2.799  77.876
        *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      5 steps with      2 missing connections, weight=     55964.    
 decide> The unconnected minima in the chain and their distances are:
     5       31.87     8     9       28.68     3 
 

 tryconnect> 315-iteration DNEB run for minima 5_F and 8_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0531 Dev= 1.47% S= 35.69 time= 21.39
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 125.76

 tryconnect> 280-iteration DNEB run for minima 3_S and 9_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 280 RMS= 0.0583 Dev= 0.50% S= 29.42 time= 17.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  60.62

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1323 steps. Energy=    -452.5710303       time=      13.96
 Minus side of path:                    1299 steps. Energy=    -451.6704758       time=      13.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5710303  1.2001         -451.3709157 0.29956         -451.6704758  21.014  19.963   1.910 114.143
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     89000.    
 decide> The unconnected minima in the chain and their distances are:
     5       31.87     8     9       28.94     1 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 8_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.0940 Dev= 7.48% S= 37.05 time= 138.73
 Following    2 images are candidates for TS:    7   18  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         95
 DNEB run yielded 2 true transition state(s) time=  79.94

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1359 steps. Energy=    -451.6517368       time=      14.42
 Minus side of path:                    1330 steps. Energy=    -450.1447127       time=      13.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6517368  4.7921         -446.8596728  3.2850         -450.1447127  24.348  14.464  21.841   9.981
        *NEW* (Placed in 12)                                    Known (#5)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1317 steps. Energy=    -449.1079010       time=      13.78
 Minus side of path:                    1514 steps. Energy=    -450.3896982       time=      16.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1079010 0.91268E-01     -449.0166333  1.3731         -450.3896982  53.163  52.312   1.992 109.424
        Known (#8)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 9_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 280 RMS= 0.0448 Dev= 0.21% S= 29.88 time= 17.10
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  60.13
 isnewts> transition state is the same as number        6 energy=     -451.3709157407
 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:                    1309 steps. Energy=    -451.6704758       time=      13.69
 Minus side of path:                    1335 steps. Energy=    -452.5710303       time=      14.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6704758 0.29956         -451.3709157  1.2001         -452.5710303  21.014  19.963   1.910 114.156
        Known (#11)                                             Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     45514.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.31     6     6       13.85    13     8       34.48     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1252 Dev= 0.17% S= 13.61 time= 2.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  24.38

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1337 steps. Energy=    -450.0835994       time=      14.20
 Minus side of path:                    1308 steps. Energy=    -449.2136111       time=      13.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0835994  3.8850         -446.1986137  3.0150         -449.2136111  15.063  12.318  23.482   9.284
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 6_F and 13_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0256 Dev= 0.03% S= 13.87 time= 4.33
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  23.44
 isnewts> transition state is the same as number        4 energy=     -450.0661004015
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1311 steps. Energy=    -450.0835994       time=      13.81
 Minus side of path:                    1610 steps. Energy=    -452.0651925       time=      18.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0835994 0.17499E-01     -450.0661004  1.9991         -452.0651925  23.226  21.863   1.766 123.466
        Known (#6)                                              Known (#7)
 Alternative path found between members of the F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 8_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0423 Dev= 0.21% S= 36.81 time= 26.43
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        109
 Converged to TS (number of iterations):        172
 DNEB run yielded 2 true transition state(s) time= 147.71
 isnewts> transition state is the same as number        1 energy=     -449.2174150215
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1346 steps. Energy=    -450.8498751       time=      14.25
 Minus side of path:                    1286 steps. Energy=    -449.2954746       time=      13.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8498751  1.6325         -449.2174150 0.78060E-01     -449.2954746  22.637  22.131   1.783 122.275
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1777 steps. Energy=    -452.1571020       time=      21.47
 Minus side of path:                    1307 steps. Energy=    -450.8498751       time=      13.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1571020  1.4132         -450.7438929 0.10598         -450.8498751  43.866  39.844   2.314  94.222
        *NEW* (Placed in 14)                                    Known (#4)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     27399.    
 decide> The unconnected minima in the chain and their distances are:
     6       13.85    13     9       23.99    10    10       20.23    14 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 13_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2475803739E-01
 Double-ended search iterations= 805 RMS= 0.0050 Dev= 5.45% S= 15.19 time= 140.62
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  19.81
 isnewts> transition state is the same as number        4 energy=     -450.0661004012
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 245-iteration DNEB run for minima 9_U and 10_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0328 Dev= 0.32% S= 24.15 time= 13.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  20.19

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1285 steps. Energy=    -451.8661457       time=      13.41
 Minus side of path:                    1376 steps. Energy=    -452.5710303       time=      14.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8661457 0.82640E-01     -451.7835054 0.78752         -452.5710303  24.488  23.997   2.007 108.607
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 10_U and 14_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.0399 Dev= 0.33% S= 20.47 time= 9.60
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  37.81

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1288 steps. Energy=    -452.1571020       time=      13.41
 Minus side of path:                    1301 steps. Energy=    -452.5710303       time=      13.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1571020 0.42508         -451.7320177 0.83901         -452.5710303  21.774  20.230   2.367  92.081
        Known (#14)                                             Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     9048.0    
 decide> The unconnected minima in the chain and their distances are:
     2       20.84    13 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 13_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0597 Dev= 0.95% S= 22.47 time= 9.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  22.18
 isnewts> transition state is the same as number       10 energy=     -446.1986137005
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1311 steps. Energy=    -449.2136111       time=      13.82
 Minus side of path:                    1325 steps. Energy=    -450.0835994       time=      14.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2136111  3.0150         -446.1986137  3.8850         -450.0835994  15.063  12.317  23.485   9.282
        Known (#2)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     14926.    
 decide> The unconnected minima in the chain and their distances are:
     7       24.62    13 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 13_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0985 Dev= 0.11% S= 24.94 time= 13.16
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.84

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1284 steps. Energy=    -450.3896982       time=      13.40
 Minus side of path:                    1423 steps. Energy=    -452.0651925       time=      15.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3896982 0.24736E-01     -450.3649619  1.7002         -452.0651925  25.472  24.657   1.920 113.564
        Known (#13)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -449.4734289 0.19558        -449.2778484 0.17626E-01    -449.2954746  12.212  12.140   2.088 104.422
   1     -449.2954746 0.78060E-01    -449.2174150  1.6325        -450.8498751  22.637  22.131   1.783 122.274
  13     -450.8498751 0.10598        -450.7438929  1.4132        -452.1571020  43.866  39.844   2.314  94.222
  15     -452.1571020 0.42508        -451.7320177 0.83901        -452.5710303  21.774  20.230   2.367  92.081
  14     -452.5710303 0.78752        -451.7835054 0.82640E-01    -451.8661457  24.488  23.997   2.007 108.607
   5     -451.8661457  2.8244        -449.0416982 0.66203E-01    -449.1079010  50.157  46.682   2.799  77.876
   8     -449.1079010 0.91268E-01    -449.0166333  1.3731        -450.3896982  53.163  52.312   1.992 109.424
  17     -450.3896982 0.24736E-01    -450.3649619  1.7002        -452.0651925  25.472  24.657   1.920 113.564
   4     -452.0651925  1.9991        -450.0661004 0.17499E-01    -450.0835994  23.224  21.861   1.766 123.454
  10     -450.0835994  3.8850        -446.1986137  3.0150        -449.2136111  15.063  12.318  23.482   9.284

 Number of TS in the path       =     10
 Number of cycles               =      9

 Elapsed time=                              2474.62
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            189094 time=        1414.83 %= 57.2
 OPTIM> # of energy+gradient+Hessian calls=      1866 time=         516.09 %= 20.9
