
 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 05/24/2012 at 11:39:59
  [-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 = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 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    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
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>  321 Cartesian coordinates will be optimised for  107 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 =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 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=    -530.4519442     RMS force=    0.9960492138E-06
 OPTIM> Final energy  =    -530.9975087     RMS force=    0.9549412177E-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=     11354.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.48     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1597 Dev= 2.43% S= 29.73 time= 2.66
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):        180
 DNEB run yielded 2 true transition state(s) time=  22.56

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     617 steps. Energy=    -529.8728231       time=       1.55
 Minus side of path:                     700 steps. Energy=    -530.9975087       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231  1.5015         -528.3713638  2.6261         -530.9975087  18.752  17.272   4.325  24.738
        *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:                     592 steps. Energy=    -529.5723973       time=       1.46
 Minus side of path:                     776 steps. Energy=    -531.4942729       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5723973 0.15513E-02     -529.5708460  1.9234         -531.4942729  11.278  10.726   5.230  20.458
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1371.0    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     4     3        7.35     1 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8382 Dev= 0.17% S= 15.10 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.52

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1034 steps. Energy=    -532.1101320       time=       3.47
 Minus side of path:                     587 steps. Energy=    -530.9975087       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1101320  2.6146         -529.4955705  1.5019         -530.9975087  24.039  17.688   1.714  62.437
        *NEW* (Placed in 7)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0557 Dev= 0.02% S= 7.38 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     581 steps. Energy=    -529.8728231       time=       1.69
 Minus side of path:                     610 steps. Energy=    -530.4519442       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231 0.24392E-01     -529.8484309 0.60351         -530.4519442   7.591   7.346   3.510  30.482
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1949.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     4 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 2_F and 4_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 770 RMS= 1.2006 Dev= 3.27% S= 20.79 time= 34.28
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   8.67

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     598 steps. Energy=    -530.5979526       time=       1.50
 Minus side of path:                     637 steps. Energy=    -531.4518461       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5979526 0.61551E-01     -530.5364012 0.91544         -531.4518461   5.461   4.643  11.174   9.575
        *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      4 steps with      2 missing connections, weight=     2675.2    
 decide> The unconnected minima in the chain and their distances are:
     2       12.75     5     5        8.44     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8242 Dev= 0.29% S= 16.45 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  14.21

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     836 steps. Energy=    -531.4584444       time=       2.99
 Minus side of path:                     772 steps. Energy=    -533.6887455       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4584444 0.14285         -531.3155908  2.3732         -533.6887455  23.768  19.991   2.366  45.217
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2762 Dev= 0.07% S= 8.73 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.96

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     595 steps. Energy=    -531.4942729       time=       1.47
 Minus side of path:                     617 steps. Energy=    -531.0613716       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4942729 0.72109         -530.7731846 0.28819         -531.0613716   8.152   7.903   3.247  32.949
        Known (#6)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2923.6    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     4 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #3)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.2330 Dev= 14.97% S= 24.43 time= 39.27
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   9.70

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     793 steps. Energy=    -531.4518461       time=       2.08
 Minus side of path:                     607 steps. Energy=    -529.9861982       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4518461  1.4852         -529.9666373 0.19561E-01     -529.9861982   9.045   8.189   2.892  37.003
        Known (#9)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     5278.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.16     8     8        8.22    10    10        7.96     7 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.8134 Dev= 0.61% S= 20.14 time= 1.25
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.74

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     642 steps. Energy=    -530.2995642       time=       1.60
 Minus side of path:                     587 steps. Energy=    -529.7332956       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2995642 0.72952         -529.5700479 0.16325         -529.7332956   8.156   6.314  23.870   4.483
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.5545 Dev= 0.28% S= 8.61 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.94

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     628 steps. Energy=    -531.4518461       time=       1.56
 Minus side of path:                     737 steps. Energy=    -531.4584444       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4518461 0.14189         -531.3099518 0.14849         -531.4584444   9.711   8.967   3.165  33.810
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4302 Dev= 0.21% S= 8.31 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     622 steps. Energy=    -531.4584444       time=       1.65
 Minus side of path:                     702 steps. Energy=    -532.0921822       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4584444 0.10809E-01     -531.4476352 0.64455         -532.0921822  10.583  10.117   2.462  43.459
        Known (#10)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3650.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.65    15    15       13.47     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2379 Dev= 0.10% S= 10.78 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.10

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     603 steps. Energy=    -530.9975087       time=       1.49
 Minus side of path:                     614 steps. Energy=    -529.7332956       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  2.2038         -528.7937493 0.93955         -529.7332956  11.588  10.648   2.336  45.804
        Known (#2)                                              Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 4_S and 15_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.5643 Dev= 1.16% S= 16.76 time= 1.25
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.20

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     589 steps. Energy=    -530.7690102       time=       1.45
 Minus side of path:                     632 steps. Energy=    -531.6211380       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7690102 0.42693E-01     -530.7263177 0.89482         -531.6211380   4.923   4.384  10.346  10.342
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2800.4    
 decide> The unconnected minima in the chain and their distances are:
    15       12.53     8    16        9.41     7 
 

 tryconnect> 105-iteration DNEB run for minima 8_U and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2292 Dev= 0.41% S= 14.01 time= 0.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.50

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     659 steps. Energy=    -529.7332956       time=       1.66
 Minus side of path:                     677 steps. Energy=    -531.4518461       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7332956 0.78475         -528.9485407  2.5033         -531.4518461  16.542  12.641   6.618  16.168
        Known (#15)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4604 Dev= 0.20% S= 9.72 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.00

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     656 steps. Energy=    -532.1101320       time=       1.67
 Minus side of path:                     631 steps. Energy=    -532.1727322       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1101320 0.86388E-01     -532.0237444 0.14899         -532.1727322   9.832   9.663   4.895  21.859
        Known (#7)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     4.9595    
 decide> The unconnected minima in the chain and their distances are:
    16        1.71    19 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4870 Dev= 0.50% S= 2.30 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.29

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     615 steps. Energy=    -532.0921822       time=       1.54
 Minus side of path:                     622 steps. Energy=    -532.1727322       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0921822  8.7083         -523.3839227  8.7888         -532.1727322   2.471   1.706  97.647   1.096
        Known (#16)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -530.4519442 0.60351        -529.8484309 0.24392E-01    -529.8728231   7.591   7.346   3.510  30.482
   1     -529.8728231  1.5015        -528.3713638  2.6261        -530.9975087  18.752  17.272   4.325  24.738
   3     -530.9975087  1.5019        -529.4955705  2.6146        -532.1101320  24.039  17.688   1.714  62.437
  15     -532.1101320 0.86388E-01    -532.0237444 0.14899        -532.1727322   9.832   9.663   4.895  21.859
  16     -532.1727322  8.7888        -523.3839227  8.7083        -532.0921822   2.471   1.706  97.647   1.096
  11     -532.0921822 0.64455        -531.4476352 0.10809E-01    -531.4584444  10.583  10.117   2.462  43.459
  10     -531.4584444 0.14849        -531.3099518 0.14189        -531.4518461   9.711   8.967   3.165  33.810
  14     -531.4518461  2.5033        -528.9485407 0.78475        -529.7332956  16.542  12.641   6.618  16.168
  12     -529.7332956 0.93955        -528.7937493  2.2038        -530.9975087  11.588  10.648   2.336  45.804

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

 Elapsed time=                               257.91
 OPTIM> # of energy calls=                        166 time=           0.33 %=  0.1
 OPTIM> # of energy+gradient calls=             73532 time=         147.06 %= 57.0
 OPTIM> # of energy+gradient+Hessian calls=      1123 time=          61.75 %= 23.9
