
 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 12:49:23
  [-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=    -448.6046003     RMS force=    0.9163142935E-06
 OPTIM> Final energy  =    -446.9932726     RMS force=    0.8621766092E-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=    0.49341E+06
 decide> The unconnected minima in the chain and their distances are:
     2       79.02     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     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.1466 Dev= 4.87% S= 100.06 time= 140.27
 Following    2 images are candidates for TS:   12   15  
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):        107
 DNEB run yielded 2 true transition state(s) time= 121.83

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1317 steps. Energy=    -449.0410174       time=      18.43
 Minus side of path:                    1579 steps. Energy=    -448.6711926       time=      18.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0410174  5.2885         -443.7525162  4.9187         -448.6711926  43.794  32.060   2.833  76.938
        *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:                    1397 steps. Energy=    -446.9932726       time=      15.53
 Minus side of path:                    2272 steps. Energy=    -448.5007593       time=      33.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9932726  1.4992         -445.4940574  3.0067         -448.5007593  74.966  66.035   1.579 138.038
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     23424.    
 decide> The unconnected minima in the chain and their distances are:
     5       28.61     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 280 RMS= 0.1254 Dev= 1.45% S= 39.05 time= 16.30
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  60.69

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    2214 steps. Energy=    -450.5519158       time=      30.84
 Minus side of path:                    1411 steps. Energy=    -448.6046003       time=      15.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5519158  7.2450         -443.3068782  5.2977         -448.6046003  58.757  43.544   2.013 108.296
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     31353.    
 decide> The unconnected minima in the chain and their distances are:
     5       25.44     4     4       24.60     1 
 

 tryconnect> 245-iteration DNEB run for minima 4_U and 5_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0817 Dev= 0.41% S= 26.06 time= 12.96
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  28.24

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    2210 steps. Energy=    -450.5519158       time=      30.08
 Minus side of path:                    1302 steps. Energy=    -448.6711926       time=      13.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5519158  2.5802         -447.9717191 0.69947         -448.6711926  60.298  50.553   1.871 116.497
        Known (#6)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 245 RMS= 0.3617 Dev= 0.53% S= 31.03 time= 12.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  62.65

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1395 steps. Energy=    -448.6046003       time=      14.84
 Minus side of path:                    1297 steps. Energy=    -449.0410174       time=      13.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6046003 0.28567         -448.3189315 0.72209         -449.0410174  35.046  32.730   1.752 124.405
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     32924.    
 decide> The unconnected minima in the chain and their distances are:
     5       25.44     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     0.7984714498E-01
 Double-ended search iterations= 805 RMS= 0.0069 Dev= 4.63% S= 29.16 time= 139.06
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  25.60
 isnewts> transition state is the same as number        4 energy=     -447.9717190499
 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:                    1299 steps. Energy=    -448.6711926       time=      13.87
 Minus side of path:                    2241 steps. Energy=    -450.5519158       time=      33.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6711926 0.69947         -447.9717190  2.5802         -450.5519158  60.295  50.551   1.872 116.440
        Known (#4)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     46848.    
 decide> The unconnected minima in the chain and their distances are:
     5       28.61     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     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0426 Dev= 4.43% S= 52.34 time= 138.07
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  40.51
 isnewts> transition state is the same as number        3 energy=     -443.3068781513
 tryconnect> Try the path again for ts      1 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:                    2604 steps. Energy=    -452.9965197       time=      44.92
 Minus side of path:                    1415 steps. Energy=    -448.6046003       time=      17.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9965197  9.6896         -443.3068782  5.2977         -448.6046003  61.402  43.393   2.179 100.039
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     63055.    
 decide> The unconnected minima in the chain and their distances are:
     5       39.80     3 
 

 tryconnect> 385-iteration DNEB run for minima 3_S and 5_F using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 385 RMS= 0.2022 Dev= 1.68% S= 48.65 time= 31.62
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        177
 DNEB run yielded 1 true transition state(s) time=  92.01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1378 steps. Energy=    -448.8354898       time=      14.88
 Minus side of path:                    1327 steps. Energy=    -449.6555233       time=      14.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8354898 0.10196         -448.7335343 0.92199         -449.6555233  31.554  27.769   1.662 131.156
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     57536.    
 decide> The unconnected minima in the chain and their distances are:
     5       37.37     8     9       17.50     3 
 

 tryconnect> 385-iteration DNEB run for minima 5_F and 8_U using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 385 RMS= 0.1737 Dev= 2.00% S= 50.23 time= 31.71
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=  51.46
 isnewts> transition state is the same as number        3 energy=     -443.3068781513
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> 175-iteration DNEB run for minima 3_S and 9_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0880 Dev= 0.50% S= 17.72 time= 6.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  30.40

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1254 steps. Energy=    -449.0410174       time=      12.76
 Minus side of path:                    1306 steps. Energy=    -449.6555233       time=      13.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0410174 0.28951E-01     -449.0120664 0.64346         -449.6555233  17.857  17.505   4.915  44.355
        Known (#3)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.10435E+06
 decide> The unconnected minima in the chain and their distances are:
     5       37.37     8 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 8_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 805 RMS= 0.0368 Dev= 4.30% S= 62.46 time= 138.46
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=  67.96
 isnewts> transition state is the same as number        3 energy=     -443.3068781521
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1516 steps. Energy=    -448.5290797       time=      16.96
 Minus side of path:                    2235 steps. Energy=    -450.5519158       time=      30.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.5290797  1.3665         -447.1625951  3.3893         -450.5519158  64.459  54.260   2.629  82.925
        *NEW* (Placed in 10)                                    Known (#6)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     33389.    
 decide> The unconnected minima in the chain and their distances are:
     5       32.20    10 
 

 tryconnect> 315-iteration DNEB run for minima 5_F and 10_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1103 Dev= 0.26% S= 35.98 time= 21.29
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  59.98
 isnewts> transition state is the same as number       10 energy=     -447.1625950555
 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:                    1486 steps. Energy=    -448.5290797       time=      16.46
 Minus side of path:                    2123 steps. Energy=    -450.5519158       time=      28.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.5290797  1.3665         -447.1625951  3.3893         -450.5519158  64.460  54.255   2.625  83.059
        Known (#10)                                             Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     66779.    
 decide> The unconnected minima in the chain and their distances are:
     5       32.20    10 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 10_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0560 Dev= 5.15% S= 41.27 time= 138.67
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  34.08
 isnewts> transition state is the same as number       10 energy=     -447.1625950563
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.12128E+06
 decide> The unconnected minima in the chain and their distances are:
     5       49.50     9 
 

 tryconnect> 490-iteration DNEB run for minima 5_F and 9_S using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0708 Dev= 4.19% S= 69.17 time= 51.28
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):        113
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=  95.66
 isnewts> transition state is the same as number        1 energy=     -443.7525161621
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1383 steps. Energy=    -448.6711926       time=      14.81
 Minus side of path:                    1400 steps. Energy=    -449.1966236       time=      14.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6711926  1.1756         -447.4956091  1.7010         -449.1966236  47.145  36.417   3.890  56.047
        Known (#4)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1336 steps. Energy=    -449.0410174       time=      14.01
 Minus side of path:                    1617 steps. Energy=    -448.6711926       time=      18.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0410174  5.2885         -443.7525162  4.9187         -448.6711926  43.793  32.060   2.833  76.951
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     92231.    
 decide> The unconnected minima in the chain and their distances are:
     5       45.18    11 
 

 tryconnect> 455-iteration DNEB run for minima 5_F and 11_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0398 Dev= 2.11% S= 51.74 time= 44.29
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  59.92
 isnewts> transition state is the same as number       10 energy=     -447.1625950557
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12611E+06
 decide> The unconnected minima in the chain and their distances are:
     5       39.80     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 805 RMS= 0.0241 Dev= 5.39% S= 65.32 time= 137.55
 Following    2 images are candidates for TS:    8   15  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):        110
 DNEB run yielded 2 true transition state(s) time=  88.86
 isnewts> transition state is the same as number        1 energy=     -443.7525161621
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number       10 energy=     -447.1625950551
 tryconnect> Will not repeat search for TS      2 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.15205E+06
 decide> The unconnected minima in the chain and their distances are:
     5       53.37     7 
 

 tryconnect> 560-iteration DNEB run for minima 5_F and 7_S using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1830111189    
 Double-ended search iterations= 560 RMS= 0.0754 Dev= 1.52% S= 58.53 time= 67.08
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=  37.97

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1310 steps. Energy=    -448.5007593       time=      13.55
 Minus side of path:                    1883 steps. Energy=    -451.0980008       time=      23.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.5007593 0.59498E-01     -448.4412612  2.6567         -451.0980008  38.056  36.574   2.566  84.971
        Known (#5)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     29608.    
 decide> The unconnected minima in the chain and their distances are:
    12       30.94     7 
 

 tryconnect> 315-iteration DNEB run for minima 7_S and 12_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.0362 Dev= 0.69% S= 32.29 time= 21.32
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):        172
 Converged to TS (number of iterations):         36
 DNEB run yielded 2 true transition state(s) time= 115.20

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1227 steps. Energy=    -453.0179897       time=      12.38
 Minus side of path:                    1340 steps. Energy=    -453.4063371       time=      14.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0179897 0.18838E-01     -452.9991512 0.40719         -453.4063371  20.766  19.788   3.054  71.386
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1229 steps. Energy=    -451.0980008       time=      12.68
 Minus side of path:                    1364 steps. Energy=    -453.4063371       time=      14.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0980008 0.20717E-01     -451.0772836  2.3291         -453.4063371  19.398  18.766   3.051  71.451
        Known (#12)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     370.52    
 decide> The unconnected minima in the chain and their distances are:
    13        7.18     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 13_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0655 Dev= 0.03% S= 7.20 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  21.70

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1254 steps. Energy=    -452.9965197       time=      12.71
 Minus side of path:                    1299 steps. Energy=    -453.0179897       time=      13.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9965197 0.40359E-01     -452.9561607 0.61829E-01     -453.0179897   7.402   7.182   4.305  50.643
        Known (#7)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -448.6046003  5.2977        -443.3068782  9.6896        -452.9965197  61.402  43.393   2.179 100.039
  17     -452.9965197 0.40359E-01    -452.9561607 0.61829E-01    -453.0179897   7.402   7.182   4.305  50.643
  15     -453.0179897 0.18838E-01    -452.9991512 0.40719        -453.4063371  20.766  19.788   3.054  71.386
  16     -453.4063371  2.3291        -451.0772836 0.20717E-01    -451.0980008  19.398  18.766   3.051  71.451
  14     -451.0980008  2.6567        -448.4412612 0.59498E-01    -448.5007593  38.056  36.574   2.566  84.971
   2     -448.5007593  3.0067        -445.4940574  1.4992        -446.9932726  74.966  66.035   1.579 138.038

 Number of TS in the path       =      6
 Number of cycles               =     16

 Elapsed time=                              2887.37
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            239010 time=        1778.58 %= 61.6
 OPTIM> # of energy+gradient+Hessian calls=      1745 time=         493.45 %= 17.1
