
 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 10:00:16
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.9691188     RMS force=    0.9803809450E-06
 OPTIM> Final energy  =    -528.4369367     RMS force=    0.8667194815E-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=     3629.2    
 decide> The unconnected minima in the chain and their distances are:
     2       15.37     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2589 Dev= 0.44% S= 19.32 time= 1.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        226
 DNEB run yielded 1 true transition state(s) time=  26.40

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     570 steps. Energy=    -534.7851393       time=       1.59
 Minus side of path:                     526 steps. Energy=    -534.5864911       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7851393 0.27820         -534.5069412 0.79550E-01     -534.5864911   5.365   5.094   3.422  31.264
        *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      1 steps with      1 missing connections, weight=     7258.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.37     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.1234 Dev= 4.97% S= 23.67 time= 38.53
 Following    2 images are candidates for TS:   12   22  
 Converged to TS (number of iterations):        132
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=  17.03

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     668 steps. Energy=    -533.3399551       time=       1.95
 Minus side of path:                     682 steps. Energy=    -534.3859111       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3399551  1.9723         -531.3676080  3.0183         -534.3859111  21.199  19.342   4.073  26.271
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     576 steps. Energy=    -528.4369367       time=       1.61
 Minus side of path:                     731 steps. Energy=    -532.9220231       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4369367 0.28267E-01     -528.4086699  4.5134         -532.9220231  12.603  11.825   3.781  28.298
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1208.3    
 decide> The unconnected minima in the chain and their distances are:
     7       10.65     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7050 Dev= 1.49% S= 17.06 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        217
 DNEB run yielded 1 true transition state(s) time=  24.68

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     673 steps. Energy=    -534.4293199       time=       2.08
 Minus side of path:                     757 steps. Energy=    -532.9691188       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  4.3973         -530.0319849  2.9371         -532.9691188  26.203  16.791   3.765  28.419
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1034.9    
 decide> The unconnected minima in the chain and their distances are:
     7        3.93     9     9        9.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1258 Dev= 0.02% S= 3.96 time= 0.46
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.43

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     546 steps. Energy=    -532.9220231       time=       1.50
 Minus side of path:                     538 steps. Energy=    -532.9691188       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231 0.16364         -532.7583845 0.21073         -532.9691188   4.166   3.930  10.365  10.324
        Known (#7)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 checkpair> Energies of the minima in the pair     1    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0596 Dev= 1.44% S= 15.46 time= 0.42
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   8.83

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     608 steps. Energy=    -533.4730725       time=       1.53
 Minus side of path:                     725 steps. Energy=    -534.2701317       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4730725  3.0545         -530.4185570  3.8516         -534.2701317  18.321  10.596  13.315   8.036
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1948.4    
 decide> The unconnected minima in the chain and their distances are:
     9        9.91     1 
 

 checkpair> Energies of the minima in the pair     1    9 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 1_S and 9_F using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 770 RMS= 0.1006 Dev= 5.11% S= 21.84 time= 34.67
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.66
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2416.6    
 decide> The unconnected minima in the chain and their distances are:
     7       10.65     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.1362 Dev= 4.72% S= 21.38 time= 37.56
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.89

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     586 steps. Energy=    -533.1316007       time=       1.48
 Minus side of path:                     585 steps. Energy=    -532.9691188       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007  8.5389         -524.5926534  8.3765         -532.9691188   3.222   2.755  52.686   2.031
        *NEW* (Placed in 12)                                    Known (#9)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1079.2    
 decide> The unconnected minima in the chain and their distances are:
    12       10.26     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.8925 Dev= 1.23% S= 16.35 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=  10.52

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     655 steps. Energy=    -533.6739562       time=       1.66
 Minus side of path:                     718 steps. Energy=    -534.0675836       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6739562  2.6496         -531.0243227  3.0433         -534.0675836  17.707  10.252  15.175   7.051
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2158.4    
 decide> The unconnected minima in the chain and their distances are:
    12       10.26     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 12_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0340 Dev= 3.72% S= 27.73 time= 37.52
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.61

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     839 steps. Energy=    -535.7965630       time=       2.24
 Minus side of path:                     644 steps. Energy=    -533.6739562       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7965630  4.3028         -531.4937469  2.1802         -533.6739562  16.140  12.718   3.249  32.929
        *NEW* (Placed in 15)                                    Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2922.6    
 decide> The unconnected minima in the chain and their distances are:
     9        9.91     1 
 

 checkpair> Energies of the minima in the pair     1    9 are the same - checking distance ...

 tryconnect> 805-iteration DNEB run for minima 1_S and 9_F using 23 images  (DNEB attempt #3)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.1186 Dev= 2.06% S= 21.16 time= 39.14
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  12.31
 isnewts> transition state is the same as number        6 energy=     -530.4185570018
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        7 energy=     -524.5926533881
 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:                     612 steps. Energy=    -533.4730725       time=       1.53
 Minus side of path:                     700 steps. Energy=    -534.2701317       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4730725  3.0545         -530.4185570  3.8516         -534.2701317  18.327  10.620  13.223   8.092
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     583 steps. Energy=    -533.1316007       time=       1.44
 Minus side of path:                     594 steps. Energy=    -532.9691188       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007  8.5389         -524.5926534  8.3765         -532.9691188   3.222   2.754  52.739   2.029
        Known (#12)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7256.2    
 decide> The unconnected minima in the chain and their distances are:
     8       19.36     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2218 Dev= 0.77% S= 25.08 time= 1.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   7.84

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     670 steps. Energy=    -532.8463297       time=       1.70
 Minus side of path:                     678 steps. Energy=    -533.1257019       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297  1.5571         -531.2892767  1.8364         -533.1257019  15.629  12.753   3.360  31.844
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1021.9    
 decide> The unconnected minima in the chain and their distances are:
     9        1.69    16    16       10.06     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0173 Dev= 0.02% S= 1.70 time= 0.36
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   1.99

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     564 steps. Energy=    -532.8463297       time=       1.39
 Minus side of path:                     533 steps. Energy=    -532.9691188       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.14316E-02     -532.8448981 0.12422         -532.9691188   1.705   1.695  14.265   7.501
        Known (#16)                                             Known (#9)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 16_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7025 Dev= 1.27% S= 16.28 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.08

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     657 steps. Energy=    -531.8494768       time=       1.65
 Minus side of path:                     661 steps. Energy=    -531.8440144       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8494768  2.7392         -529.1102367  2.7338         -531.8440144  16.513  10.170  15.406   6.945
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2034.0    
 decide> The unconnected minima in the chain and their distances are:
    16       10.06     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 16_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.4961 Dev= 8.83% S= 22.47 time= 37.53
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   8.28
 isnewts> transition state is the same as number        2 energy=     -531.3676079707
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     661 steps. Energy=    -533.3399551       time=       1.67
 Minus side of path:                     701 steps. Energy=    -534.3859111       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3399551  1.9723         -531.3676080  3.0183         -534.3859111  21.199  19.342   4.069  26.300
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4320.6    
 decide> The unconnected minima in the chain and their distances are:
    17       16.29     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 17_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5776 Dev= 0.48% S= 21.74 time= 1.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   7.79
 isnewts> transition state is the same as number        6 energy=     -530.4185570018
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8080.3    
 decide> The unconnected minima in the chain and their distances are:
    16       17.10     4     4       14.55     1 
 

 tryconnect> 175-iteration DNEB run for minima 4_U and 16_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2601 Dev= 0.97% S= 22.69 time= 1.88
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=  10.14

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     698 steps. Energy=    -533.6739562       time=       1.78
 Minus side of path:                     680 steps. Energy=    -534.0675836       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6739562  2.8137         -530.8602554  3.2073         -534.0675836  18.123  10.248  14.968   7.149
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1593 Dev= 0.24% S= 16.31 time= 1.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.36

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     701 steps. Energy=    -535.4681083       time=       1.80
 Minus side of path:                     580 steps. Energy=    -532.9691188       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  2.6590         -532.8091344 0.15998         -532.9691188   7.183   6.253   8.148  13.133
        *NEW* (Placed in 20)                                    Known (#1)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1598.5    
 decide> The unconnected minima in the chain and their distances are:
     9       11.69    20 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 20_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6132 Dev= 1.01% S= 17.13 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.07
 isnewts> transition state is the same as number       17 energy=     -532.8091343608
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     680 steps. Energy=    -535.4681083       time=       1.76
 Minus side of path:                     582 steps. Energy=    -532.9691188       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  2.6590         -532.8091344 0.15998         -532.9691188   7.183   6.253   8.139  13.146
        Known (#20)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1651.6    
 decide> The unconnected minima in the chain and their distances are:
    16       11.82    20 
 

 tryconnect> 105-iteration DNEB run for minima 16_F and 20_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9476 Dev= 1.02% S= 17.27 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.08

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     660 steps. Energy=    -535.5989304       time=       1.67
 Minus side of path:                     670 steps. Energy=    -535.4681083       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5989304  5.3529         -530.2460370  5.2221         -535.4681083  21.060  13.777   9.581  11.168
        *NEW* (Placed in 21)                                    Known (#20)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1697.1    
 decide> The unconnected minima in the chain and their distances are:
    12       11.93    20 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 20_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5946 Dev= 0.72% S= 17.40 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.84
 isnewts> transition state is the same as number       17 energy=     -532.8091343608
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1736.4    
 decide> The unconnected minima in the chain and their distances are:
     9       12.02    21 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 21_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3338 Dev= 0.14% S= 12.56 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.22

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     541 steps. Energy=    -533.1316007       time=       1.33
 Minus side of path:                     690 steps. Energy=    -535.5404266       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007 0.19928         -532.9323193  2.6081         -535.5404266   6.757   6.144   9.986  10.715
        Known (#12)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1111.2    
 decide> The unconnected minima in the chain and their distances are:
    22       10.36    20 
 

 tryconnect> 105-iteration DNEB run for minima 20_S and 22_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8212 Dev= 1.01% S= 16.23 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.57
 isnewts> transition state is the same as number       19 energy=     -530.2460369758
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     649 steps. Energy=    -535.5989304       time=       1.65
 Minus side of path:                     664 steps. Energy=    -535.4681083       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5989304  5.3529         -530.2460370  5.2221         -535.4681083  21.062  13.800   9.411  11.369
        Known (#21)                                             Known (#20)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 22 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1750.1    
 decide> The unconnected minima in the chain and their distances are:
    22       12.05     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 22_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7521 Dev= 0.42% S= 17.49 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.95
 isnewts> transition state is the same as number       20 energy=     -532.9323193465
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     568 steps. Energy=    -533.1316007       time=       1.42
 Minus side of path:                     697 steps. Energy=    -535.5404266       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007 0.19928         -532.9323193  2.6081         -535.5404266   6.757   6.144   9.975  10.727
        Known (#12)                                             Known (#22)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1762.3    
 decide> The unconnected minima in the chain and their distances are:
    16       12.08    21 
 

 tryconnect> 105-iteration DNEB run for minima 16_F and 21_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2527 Dev= 0.15% S= 12.63 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.05
 isnewts> transition state is the same as number       20 energy=     -532.9323193464
 tryconnect> Will not repeat search for TS      1 same as TS     20
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1996.3    
 decide> The unconnected minima in the chain and their distances are:
    22       12.59    21 
 

 tryconnect> 105-iteration DNEB run for minima 21_S and 22_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5267 Dev= 0.03% S= 12.88 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.91

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     596 steps. Energy=    -535.5989304       time=       1.48
 Minus side of path:                     632 steps. Energy=    -535.5404266       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5989304 0.83339         -534.7655356 0.77489         -535.5404266  14.082  12.620   4.254  25.154
        Known (#21)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  17     -532.9691188 0.15998        -532.8091344  2.6590        -535.4681083   7.183   6.253   8.148  13.133
  19     -535.4681083  5.2221        -530.2460370  5.3529        -535.5989304  21.060  13.777   9.581  11.168
  23     -535.5989304 0.83339        -534.7655356 0.77489        -535.5404266  14.082  12.620   4.254  25.154
  20     -535.5404266  2.6081        -532.9323193 0.19928        -533.1316007   6.757   6.144   9.986  10.715
   7     -533.1316007  8.5389        -524.5926534  8.3765        -532.9691188   3.222   2.755  52.686   2.031
   5     -532.9691188 0.21073        -532.7583845 0.16364        -532.9220231   4.166   3.930  10.365  10.324
   3     -532.9220231  4.5134        -528.4086699 0.28267E-01    -528.4369367  12.603  11.825   3.781  28.298

 Number of TS in the path       =      7
 Number of cycles               =     22

 Elapsed time=                               562.83
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            171056 time=         342.98 %= 60.9
 OPTIM> # of energy+gradient+Hessian calls=      2203 time=         123.99 %= 22.0
