
 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 12:24:00
  [-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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -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)  ...
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 805 RMS= 0.0097 Dev= 4.90% S= 91.26 time= 141.61
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  76.16

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1280 steps. Energy=    -449.2954746       time=      13.15
 Minus side of path:                    1354 steps. Energy=    -450.8498751       time=      14.20

         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   1.783 122.277
        *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)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 805 RMS= 0.0522 Dev= 5.19% S= 103.36 time= 140.04
 Following    2 images are candidates for TS:   14   23  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time= 134.89

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1292 steps. Energy=    -449.2954746       time=      13.33
 Minus side of path:                    1301 steps. Energy=    -449.4734289       time=      13.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2954746 0.17626E-01     -449.2778483 0.19558         -449.4734289  12.212  12.140   2.088 104.418
        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)  ...
 lbfgs> Final DNEB force constant     0.2245626974E-01
 Double-ended search iterations= 805 RMS= 0.0211 Dev= 4.41% S= 114.31 time= 139.50
 Following    2 images are candidates for TS:    8   15  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time= 186.93

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    2324 steps. Energy=    -451.8661457       time=      33.49
 Minus side of path:                    1289 steps. Energy=    -449.1079010       time=      13.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8661457  2.8244         -449.0416982 0.66203E-01     -449.1079010  50.144  46.665   2.813  77.489
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.19279E+06
 decide> The unconnected minima in the chain and their distances are:
     2       55.31     6     5       28.68     3 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 6_U using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4234464577E-01
 Double-ended search iterations= 560 RMS= 0.0234 Dev= 4.03% S= 63.53 time= 68.04
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):        147
 DNEB run yielded 2 true transition state(s) time= 101.79

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1333 steps. Energy=    -450.0835994       time=      14.03
 Minus side of path:                    1308 steps. Energy=    -449.2136111       time=      13.65

         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
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1268 steps. Energy=    -450.0835994       time=      13.05
 Minus side of path:                    1581 steps. Energy=    -452.0651925       time=      17.91

         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   1.766 123.468
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 3_S and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0675 Dev= 0.75% S= 29.87 time= 17.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=  58.84

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1301 steps. Energy=    -451.6704758       time=      13.43
 Minus side of path:                    1311 steps. Energy=    -452.5710303       time=      13.59

         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   1.910 114.148
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.21335E+06
 decide> The unconnected minima in the chain and their distances are:
     7       57.40     6     5       28.94     1 
 

 tryconnect> 595-iteration DNEB run for minima 6_U and 7_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 595 RMS= 0.0155 Dev= 1.25% S= 61.16 time= 76.73
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  29.76

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1516 steps. Energy=    -450.3896982       time=      16.82
 Minus side of path:                    1309 steps. Energy=    -449.1079010       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3896982  1.3731         -449.0166333 0.91268E-01     -449.1079010  53.163  52.312   1.992 109.417
        *NEW* (Placed in 11)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0667 Dev= 1.47% S= 30.28 time= 17.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=  64.29
 isnewts> transition state is the same as number        6 energy=     -451.3709157408
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1327 steps. Energy=    -452.5710303       time=      13.82
 Minus side of path:                    1304 steps. Energy=    -451.6704758       time=      13.50

         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   1.910 114.158
        Known (#10)                                             Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     43647.    
 decide> The unconnected minima in the chain and their distances are:
     7       13.85    11     6       34.48     1 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0142 Dev= 0.01% S= 13.87 time= 4.57
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  25.68
 isnewts> transition state is the same as number        5 energy=     -450.0661004015
 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:                    1303 steps. Energy=    -450.0835994       time=      17.09
 Minus side of path:                    1573 steps. Energy=    -452.0651925       time=      25.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0835994 0.17499E-01     -450.0661004  1.9991         -452.0651925  23.225  21.862   1.766 123.429
        Known (#7)                                              Known (#8)
 Alternative path found between members of the F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 6_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0376 Dev= 0.22% S= 36.87 time= 27.41
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         98
 Converged to TS (number of iterations):        138
 DNEB run yielded 2 true transition state(s) time= 141.60
 isnewts> transition state is the same as number        1 energy=     -449.2174150217
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        3 energy=     -449.0416981758
 tryconnect> Try the path again for ts      2 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:                    1351 steps. Energy=    -450.8498751       time=      14.21
 Minus side of path:                    1288 steps. Energy=    -449.2954746       time=      13.48

         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   1.783 122.274
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2301 steps. Energy=    -451.8661457       time=      32.33
 Minus side of path:                    1281 steps. Energy=    -449.1079010       time=      13.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8661457  2.8244         -449.0416982 0.66203E-01     -449.1079010  50.138  46.658   2.817  77.392
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     52493.    
 decide> The unconnected minima in the chain and their distances are:
     7       13.85    11     5       28.68     3 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 11_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6569044378E-01
 Double-ended search iterations= 805 RMS= 0.0030 Dev= 5.94% S= 15.37 time= 140.95
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  21.31
 isnewts> transition state is the same as number        5 energy=     -450.0661004002
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0105 Dev= 5.02% S= 35.90 time= 140.40
 Following    2 images are candidates for TS:    2   20  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=  48.57
 isnewts> transition state is the same as number        1 energy=     -449.2174150179
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1297 steps. Energy=    -451.8661457       time=      13.46
 Minus side of path:                    1377 steps. Energy=    -452.5710303       time=      14.62

         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   2.007 108.604
        Known (#5)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     57544.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.84    11     5       28.94     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 11_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0601 Dev= 0.57% S= 22.51 time= 9.91
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  22.26
 isnewts> transition state is the same as number        4 energy=     -446.1986137005
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1338 steps. Energy=    -450.0835994       time=      14.09
 Minus side of path:                    1303 steps. Energy=    -449.2136111       time=      13.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0835994  3.8850         -446.1986137  3.0150         -449.2136111  15.064  12.318  23.461   9.292
        Known (#7)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0258 Dev= 8.87% S= 40.57 time= 142.27
 Following    3 images are candidates for TS:    6    8   20  
 Converged to TS (number of iterations):         85
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         22
 DNEB run yielded 3 true transition state(s) time= 136.26
 isnewts> transition state is the same as number        6 energy=     -451.3709157408
 tryconnect> Will not repeat search for TS      2 same as TS      6
 isnewts> transition state is the same as number       12 energy=     -451.7835053562
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1318 steps. Energy=    -449.2954746       time=      14.03
 Minus side of path:                    1718 steps. Energy=    -451.6704758       time=      21.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2954746 0.30615E-01     -449.2648592  2.4056         -451.6704758  49.800  47.908   2.079 104.836
        Known (#3)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1293 steps. Energy=    -451.8661457       time=      13.94
 Minus side of path:                    1374 steps. Energy=    -452.5710303       time=      15.55

         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   2.006 108.658
        Known (#5)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     14926.    
 decide> The unconnected minima in the chain and their distances are:
     8       24.62    11 
 

 tryconnect> 245-iteration DNEB run for minima 8_F and 11_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0297 Dev= 0.31% S= 24.91 time= 13.51
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  26.88

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1402 steps. Energy=    -452.0651924       time=      15.62
 Minus side of path:                    1297 steps. Energy=    -450.3896982       time=      13.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0651924  1.7002         -450.3649619 0.24736E-01     -450.3896982  25.471  24.657   1.920 113.564
        Known (#8)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -449.4734289 0.19558        -449.2778483 0.17626E-01    -449.2954746  12.212  12.140   2.088 104.418
  14     -449.2954746 0.30615E-01    -449.2648592  2.4056        -451.6704758  49.800  47.908   2.079 104.836
   6     -451.6704758 0.29956        -451.3709157  1.2001        -452.5710303  21.014  19.963   1.910 114.148
  12     -452.5710303 0.78752        -451.7835054 0.82640E-01    -451.8661457  24.488  23.997   2.007 108.604
   3     -451.8661457  2.8244        -449.0416982 0.66203E-01    -449.1079010  50.144  46.665   2.813  77.489
   7     -449.1079010 0.91268E-01    -449.0166333  1.3731        -450.3896982  53.163  52.312   1.992 109.417
  16     -450.3896982 0.24736E-01    -450.3649619  1.7002        -452.0651925  25.471  24.657   1.920 113.564
   5     -452.0651925  1.9991        -450.0661004 0.17499E-01    -450.0835994  23.224  21.861   1.766 123.468
   4     -450.0835994  3.8850        -446.1986137  3.0150        -449.2136111  15.063  12.318  23.482   9.284

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

 Elapsed time=                              2666.67
 OPTIM> # of energy calls=                        428 time=           3.26 %=  0.1
 OPTIM> # of energy+gradient calls=            218254 time=        1636.08 %= 61.4
 OPTIM> # of energy+gradient+Hessian calls=      1711 time=         490.03 %= 18.4
