
 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 11:59:22
  [-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>> 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=    -531.0522576     RMS force=    0.8695091234E-06
 OPTIM> Final energy  =    -530.4518844     RMS force=    0.9466231169E-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=     18733.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1787 Dev= 1.14% S= 37.63 time= 3.49
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     37466.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0660 Dev= 4.20% S= 46.24 time= 37.10
 Following    3 images are candidates for TS:    3   12   23  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):        137
 Converged to TS (number of iterations):         56
 DNEB run yielded 3 true transition state(s) time=  23.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     639 steps. Energy=    -531.4901714       time=       1.58
 Minus side of path:                     630 steps. Energy=    -531.0522576       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4901714 0.61154         -530.8786356 0.17362         -531.0522576   7.120   5.840  27.671   3.867
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     567 steps. Energy=    -530.8761142       time=       1.37
 Minus side of path:                     557 steps. Energy=    -530.8833435       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8761142 0.91433E-02     -530.8669708 0.16373E-01     -530.8833435   1.390   1.383   6.522  16.407
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     568 steps. Energy=    -531.8521535       time=       1.39
 Minus side of path:                     624 steps. Energy=    -532.2091826       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8521535 0.71686E-01     -531.7804676 0.42871         -532.2091826   3.129   2.953  23.569   4.540
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     11614.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.95     5     5       21.48     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2462 Dev= 0.22% S= 12.52 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     607 steps. Energy=    -531.2468759       time=       1.48
 Minus side of path:                     605 steps. Energy=    -530.5687197       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2468759 0.80563         -530.4412440 0.12748         -530.5687197   4.400   4.090   4.764  22.462
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 3_S and 5_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2042 Dev= 1.34% S= 28.57 time= 2.55
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  27.29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     11405.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.99     6     7        5.53     8     8       10.10     5     4       21.60     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.1406 Dev= 0.08% S= 5.14 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.31

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     588 steps. Energy=    -530.4397908       time=       1.47
 Minus side of path:                     587 steps. Energy=    -531.8521535       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4397908 0.10770         -530.3320941  1.5201         -531.8521535   5.374   4.931   4.693  22.801
        *NEW* (Placed in 10)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2500 Dev= 0.29% S= 5.97 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     626 steps. Energy=    -531.8544326       time=       1.54
 Minus side of path:                     588 steps. Energy=    -531.2468759       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8544326  1.1463         -530.7081347 0.53874         -531.2468759   9.665   8.647   6.058  17.664
        *NEW* (Placed in 11)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1264 Dev= 0.23% S= 10.33 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     597 steps. Energy=    -531.0120926       time=       1.48
 Minus side of path:                     596 steps. Energy=    -531.2468759       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926 0.28671         -530.7253829 0.52149         -531.2468759   4.741   4.262   8.991  11.900
        *NEW* (Placed in 12)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 3_S and 4_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1398 Dev= 1.77% S= 28.69 time= 2.57
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        137
 DNEB run yielded 1 true transition state(s) time=  14.85

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     639 steps. Energy=    -532.4214677       time=       1.58
 Minus side of path:                     616 steps. Energy=    -532.4731513       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4214677 0.18989         -532.2315806 0.24157         -532.4731513   9.637   8.966   1.890  56.618
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     11649.    
 decide> The unconnected minima in the chain and their distances are:
     2        0.95    10     7        4.52    11    12        7.72     5     5       22.30     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 3.6056 Dev= 9.51% S= 1.05 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     657 steps. Energy=    -531.7642441       time=       1.63
 Minus side of path:                     609 steps. Energy=    -530.4397908       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7642441  1.6408         -530.1234525 0.31634         -530.4397908   8.184   6.201  13.285   8.054
        *NEW* (Placed in 15)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6245 Dev= 0.82% S= 5.10 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.79
 isnewts> transition state is the same as number        6 energy=     -530.7081347386
 tryconnect> Try the path again for ts      1 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:                     636 steps. Energy=    -531.8544326       time=       1.58
 Minus side of path:                     598 steps. Energy=    -531.2468759       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8544326  1.1463         -530.7081347 0.53874         -531.2468759   9.665   8.648   6.051  17.684
        Known (#11)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2279 Dev= 0.06% S= 7.80 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     617 steps. Energy=    -531.0120926       time=       1.54
 Minus side of path:                     625 steps. Energy=    -530.8833435       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926 0.22896         -530.7831363 0.10021         -530.8833435   7.927   7.716   7.166  14.932
        Known (#12)                                             Known (#5)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 5_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2210 Dev= 1.25% S= 29.84 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        136
 DNEB run yielded 1 true transition state(s) time=  14.29

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     627 steps. Energy=    -532.4214677       time=       1.55
 Minus side of path:                     948 steps. Energy=    -534.0997147       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4214677 0.11442         -532.3070471  1.7927         -534.0997147  19.524  17.001   3.065  34.916
        Known (#13)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     11421.    
 decide> The unconnected minima in the chain and their distances are:
     2        0.95    10     6        4.88    11     4       22.44     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0177 Dev= 0.07% S= 0.95 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     580 steps. Energy=    -530.4518844       time=       1.45
 Minus side of path:                     503 steps. Energy=    -530.4397908       time=       1.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4518844 0.12406E-01     -530.4394786 0.31227E-03     -530.4397908   0.950   0.950   7.226  14.808
        Known (#2)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6457 Dev= 0.60% S= 5.49 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.44

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     609 steps. Energy=    -532.7324610       time=       1.54
 Minus side of path:                     594 steps. Energy=    -531.8544326       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7324610  1.3621         -531.3704071 0.48403         -531.8544326   4.379   4.178  20.059   5.334
        *NEW* (Placed in 17)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2262 Dev= 1.66% S= 29.93 time= 2.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  13.69
 isnewts> transition state is the same as number       11 energy=     -530.7831363173
 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:                     617 steps. Energy=    -531.0120926       time=       1.51
 Minus side of path:                     621 steps. Energy=    -530.8833435       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926 0.22896         -530.7831363 0.10021         -530.8833435   7.927   7.716   7.162  14.940
        Known (#12)                                             Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     14379.    
 decide> The unconnected minima in the chain and their distances are:
     7        4.52    11    12       24.21     3 
 

 tryconnect> 350-iteration DNEB run for minima 7_F and 11_U using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 350 RMS= 0.0403 Dev= 2.17% S= 6.24 time= 7.08
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     603 steps. Energy=    -531.8544326       time=       1.48
 Minus side of path:                     618 steps. Energy=    -532.2091826       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8544326  8.0336         -523.8207949  8.3884         -532.2091826   5.016   4.519  21.599   4.954
        Known (#11)                                             Known (#7)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 3_S and 12_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1641 Dev= 0.58% S= 32.01 time= 3.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  10.50

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     617 steps. Energy=    -530.8761142       time=       1.53
 Minus side of path:                     608 steps. Energy=    -530.8330561       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8761142 0.50032E-01     -530.8260823 0.69738E-02     -530.8330561   3.327   2.896  17.203   6.220
        Known (#4)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     10230.    
 decide> The unconnected minima in the chain and their distances are:
    18       21.71     3 
 

 tryconnect> 210-iteration DNEB run for minima 3_S and 18_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2271 Dev= 1.17% S= 28.52 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.21

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     808 steps. Energy=    -531.9562403       time=       2.14
 Minus side of path:                     708 steps. Energy=    -531.8750116       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9562403  3.6440         -528.3122797  3.5627         -531.8750116  35.385  10.322  14.623   7.317
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     7754.4    
 decide> The unconnected minima in the chain and their distances are:
     5       19.78    20    19        2.47     3 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 20_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1520 Dev= 0.23% S= 20.94 time= 1.79
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.11

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     597 steps. Energy=    -530.8833435       time=       1.48
 Minus side of path:                     612 steps. Energy=    -531.0847706       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8833435 0.34891E-01     -530.8484530 0.23632         -531.0847706   3.268   3.208   4.199  25.484
        Known (#5)                                              *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 19_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.8290 Dev= 2.05% S= 2.56 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.13

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     614 steps. Energy=    -531.9562403       time=       1.52
 Minus side of path:                     554 steps. Energy=    -531.4901714       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9562403 0.46910         -531.4871416 0.30298E-02     -531.4901714   2.514   2.466  30.556   3.502
        Known (#19)                                             Known (#3)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     7252.2    
 decide> The unconnected minima in the chain and their distances are:
    21       19.36    20 
 

 tryconnect> 175-iteration DNEB run for minima 20_S and 21_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0848 Dev= 0.37% S= 20.41 time= 1.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.11

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     616 steps. Energy=    -531.4088908       time=       1.51
 Minus side of path:                     637 steps. Energy=    -531.8750116       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4088908 0.10148E-01     -531.3987429 0.47627         -531.8750116  10.260  10.129   6.485  16.500
        *NEW* (Placed in 22)                                    Known (#20)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     2037.6    
 decide> The unconnected minima in the chain and their distances are:
     5       12.68    22 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 22_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1920 Dev= 0.05% S= 12.88 time= 0.66
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.87
 isnewts> transition state is the same as number       19 energy=     -530.8484530309
 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:                     615 steps. Energy=    -530.8833435       time=       1.51
 Minus side of path:                     588 steps. Energy=    -531.0847706       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8833435 0.34891E-01     -530.8484530 0.23632         -531.0847706   3.268   3.208   4.197  25.495
        Known (#5)                                              Known (#21)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     2124.0    
 decide> The unconnected minima in the chain and their distances are:
    21       12.85    22 
 

 tryconnect> 105-iteration DNEB run for minima 21_F and 22_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1174 Dev= 0.08% S= 13.00 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     675 steps. Energy=    -531.4088908       time=       1.71
 Minus side of path:                     622 steps. Energy=    -531.0847706       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4088908 0.41742         -530.9914680 0.93303E-01     -531.0847706  13.346  12.863   3.077  34.773
        Known (#22)                                             Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -531.0522576 0.17362        -530.8786356 0.61154        -531.4901714   7.120   5.840  27.671   3.867
  20     -531.4901714 0.30298E-02    -531.4871416 0.46910        -531.9562403   2.514   2.466  30.556   3.502
  18     -531.9562403  3.6440        -528.3122797  3.5627        -531.8750116  35.385  10.322  14.623   7.317
  21     -531.8750116 0.47627        -531.3987429 0.10148E-01    -531.4088908  10.260  10.129   6.485  16.500
  23     -531.4088908 0.41742        -530.9914680 0.93303E-01    -531.0847706  13.346  12.863   3.077  34.773
  19     -531.0847706 0.23632        -530.8484530 0.34891E-01    -530.8833435   3.268   3.208   4.199  25.484
  11     -530.8833435 0.10021        -530.7831363 0.22896        -531.0120926   7.927   7.716   7.166  14.932
   7     -531.0120926 0.28671        -530.7253829 0.52149        -531.2468759   4.741   4.262   8.991  11.900
   6     -531.2468759 0.53874        -530.7081347  1.1463        -531.8544326   9.665   8.647   6.058  17.664
  16     -531.8544326  8.0336        -523.8207949  8.3884        -532.2091826   5.016   4.519  21.599   4.954
   3     -532.2091826 0.42871        -531.7804676 0.71686E-01    -531.8521535   3.129   2.953  23.569   4.540
   5     -531.8521535  1.5201        -530.3320941 0.10770        -530.4397908   5.374   4.931   4.693  22.801
  13     -530.4397908 0.31227E-03    -530.4394786 0.12406E-01    -530.4518844   0.950   0.950   7.226  14.808

 Number of TS in the path       =     13
 Number of cycles               =     12

 Elapsed time=                               344.75
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             86573 time=         172.38 %= 50.0
 OPTIM> # of energy+gradient+Hessian calls=      1785 time=          98.08 %= 28.4
