
 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 11:17:47
  [-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>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.9274622     RMS force=    0.8490841868E-06
 OPTIM> Final energy  =    -531.3966060     RMS force=    0.7439980433E-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=     1531.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.53     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8053 Dev= 0.96% S= 19.81 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.75

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     731 steps. Energy=    -529.9664074       time=       1.86
 Minus side of path:                     748 steps. Energy=    -533.3683880       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9664074  4.2092         -525.7572542  7.6111         -533.3683880  16.339   9.591   5.663  18.896
        *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      3 steps with      2 missing connections, weight=     1829.3    
 decide> The unconnected minima in the chain and their distances are:
     2        6.96     3     4       11.43     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7979 Dev= 0.47% S= 8.84 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     698 steps. Energy=    -532.4039269       time=       1.76
 Minus side of path:                     617 steps. Energy=    -534.0445527       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4039269  3.6245         -528.7794709  5.2651         -534.0445527  13.992  11.339  11.917   8.978
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3483 Dev= 0.16% S= 14.34 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.49

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     734 steps. Energy=    -532.9274622       time=       1.97
 Minus side of path:                     651 steps. Energy=    -533.3683880       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  2.2915         -530.6359729  2.7324         -533.3683880  16.402  11.491  10.810   9.898
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     674.05    
 decide> The unconnected minima in the chain and their distances are:
     2        6.96     3 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 3_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 560 RMS= 0.1647 Dev= 2.10% S= 11.91 time= 18.14
 Following    3 images are candidates for TS:    5    8   12  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         29
 DNEB run yielded 3 true transition state(s) time=  11.51
 isnewts> transition state is the same as number        2 energy=     -528.7794708735
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     639 steps. Energy=    -533.3912262       time=       1.62
 Minus side of path:                     594 steps. Energy=    -528.7216798       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  4.6949         -528.6962792 0.25401E-01     -528.7216798   7.921   7.729  11.681   9.160
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     636 steps. Energy=    -531.5623103       time=       1.68
 Minus side of path:                     607 steps. Energy=    -532.4039269       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5623103  7.7917         -523.7706191  8.6333         -532.4039269   5.218   4.691  18.653   5.736
        *NEW* (Placed in 9)                                     Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     688 steps. Energy=    -532.4039269       time=       1.76
 Minus side of path:                     613 steps. Energy=    -534.0445527       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4039269  3.6245         -528.7794709  5.2651         -534.0445527  13.999  11.346  11.658   9.178
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     291.28    
 decide> The unconnected minima in the chain and their distances are:
     2        4.36     8     8        5.93     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.0222 Dev= 1.31% S= 5.12 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.50

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     621 steps. Energy=    -533.3912262       time=       1.54
 Minus side of path:                     673 steps. Energy=    -533.3252479       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  4.6961         -528.6951248  4.6301         -533.3252479   8.299   5.708  27.591   3.878
        Known (#7)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.9484 Dev= 1.43% S= 6.53 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.05
 isnewts> transition state is the same as number        4 energy=     -528.6962792204
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     635 steps. Energy=    -533.3912262       time=       1.59
 Minus side of path:                     608 steps. Energy=    -528.7216798       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  4.6949         -528.6962792 0.25401E-01     -528.7216798   7.921   7.730  11.696   9.148
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     394.91    
 decide> The unconnected minima in the chain and their distances are:
     2        4.36     8     7        4.16     6     5        5.39     3 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 8_U using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 350 RMS= 0.1079 Dev= 2.47% S= 5.43 time= 7.16
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.95
 isnewts> transition state is the same as number        7 energy=     -528.6951248284
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     625 steps. Energy=    -533.3912262       time=       1.66
 Minus side of path:                     653 steps. Energy=    -533.3252479       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  4.6961         -528.6951248  4.6301         -533.3252479   8.300   5.713  27.561   3.882
        Known (#7)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4723 Dev= 0.80% S= 4.73 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.52

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     627 steps. Energy=    -532.9721022       time=       1.55
 Minus side of path:                     651 steps. Energy=    -533.3912262       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9721022 0.63648E-01     -532.9084546 0.48277         -533.3912262   8.026   7.052   5.935  18.028
        *NEW* (Placed in 11)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2569 Dev= 0.79% S= 6.18 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.61
 isnewts> transition state is the same as number        2 energy=     -528.7794708736
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     635.09    
 decide> The unconnected minima in the chain and their distances are:
     2        4.36     8     7        4.16     6     9        6.23     3 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 8_U using 18 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 630 RMS= 0.1154 Dev= 4.81% S= 6.46 time= 22.93
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  27.60

 tryconnect> 315-iteration DNEB run for minima 6_U and 7_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 315 RMS= 0.0940 Dev= 6.86% S= 5.82 time= 5.79
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.30

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     613 steps. Energy=    -533.3912262       time=       1.50
 Minus side of path:                     622 steps. Energy=    -534.0445527       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  8.1148         -525.2764330  8.7681         -534.0445527   4.623   4.160  23.730   4.509
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7190 Dev= 0.15% S= 7.22 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.96

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     668 steps. Energy=    -530.0324196       time=       1.65
 Minus side of path:                     632 steps. Energy=    -532.4038245       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0324196  3.0681         -526.9642937  5.4395         -532.4038245   9.556   5.439  21.829   4.902
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     753.82    
 decide> The unconnected minima in the chain and their distances are:
     2        7.61     9     5        5.39     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3377 Dev= 0.09% S= 7.97 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.68

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     633 steps. Energy=    -531.3966060       time=       1.55
 Minus side of path:                     621 steps. Energy=    -530.5518883       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3966060  1.5747         -529.8219257 0.72996         -530.5518883   8.920   8.542  11.087   9.651
        Known (#2)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 420-iteration DNEB run for minima 3_S and 5_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 420 RMS= 0.0482 Dev= 2.42% S= 8.42 time= 10.23
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.80
 isnewts> transition state is the same as number       12 energy=     -526.9642937176
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     670 steps. Energy=    -530.0324196       time=       1.66
 Minus side of path:                     629 steps. Energy=    -532.4038245       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0324196  3.0681         -526.9642937  5.4395         -532.4038245   9.557   5.440  21.754   4.919
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     338.88    
 decide> The unconnected minima in the chain and their distances are:
    14        6.97     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.5458 Dev= 1.42% S= 8.94 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     623 steps. Energy=    -529.9664074       time=       1.52
 Minus side of path:                     661 steps. Energy=    -533.1365642       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9664074 0.85049         -529.1159186  4.0206         -533.1365642  12.194   8.354  15.752   6.793
        Known (#3)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     520.93    
 decide> The unconnected minima in the chain and their distances are:
    14        4.71     9     8        5.93     3 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4956 Dev= 0.22% S= 5.11 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.56

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     629 steps. Energy=    -530.5518883       time=       1.54
 Minus side of path:                     625 steps. Energy=    -531.5623103       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5518883 0.73392         -529.8179680  1.7443         -531.5623103   5.153   4.710  22.759   4.701
        Known (#14)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 3_S and 8_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 455 RMS= 0.7873 Dev= 5.65% S= 8.01 time= 11.96
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   5.79
 isnewts> transition state is the same as number        4 energy=     -528.6962792204
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     632 steps. Energy=    -529.9664074       time=       1.55
 Minus side of path:                     639 steps. Energy=    -529.5449567       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9664074  9.0078         -520.9585842  8.5864         -529.5449567   5.230   4.256  16.430   6.513
        Known (#3)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     119.97    
 decide> The unconnected minima in the chain and their distances are:
     8        4.93    16 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3670 Dev= 0.39% S= 5.16 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.60
 isnewts> transition state is the same as number        4 energy=     -528.6962792203
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     189.90    
 decide> The unconnected minima in the chain and their distances are:
     9        5.75    16 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7042 Dev= 1.32% S= 6.67 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.29

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     642 steps. Energy=    -531.5623103       time=       1.57
 Minus side of path:                     624 steps. Energy=    -528.7216798       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5623103  3.4598         -528.1024861 0.61919         -528.7216798   8.011   7.392  14.679   7.289
        Known (#9)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     214.33    
 decide> The unconnected minima in the chain and their distances are:
     2        5.98    16 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4773 Dev= 0.41% S= 8.64 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.99

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     616 steps. Energy=    -531.4022294       time=       1.50
 Minus side of path:                     620 steps. Energy=    -531.3081709       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4022294 0.64949         -530.7527373 0.55543         -531.3081709   6.605   6.053   9.107  11.749
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     236.33    
 decide> The unconnected minima in the chain and their distances are:
     2        1.20    17    17        6.17    16 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0118 Dev= 0.01% S= 1.20 time= 0.35
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.25

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     575 steps. Energy=    -531.4022294       time=       1.38
 Minus side of path:                     599 steps. Energy=    -531.3966060       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4022294 0.13260E-01     -531.3889694 0.76365E-02     -531.3966060   1.200   1.195   9.901  10.807
        Known (#17)                                             Known (#2)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 16_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9167 Dev= 0.66% S= 8.75 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.82
 isnewts> transition state is the same as number       20 energy=     -531.3889694353
 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:                     623 steps. Energy=    -531.4022294       time=       1.52
 Minus side of path:                     577 steps. Energy=    -531.3966060       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4022294 0.13260E-01     -531.3889694 0.76365E-02     -531.3966060   1.200   1.195   9.904  10.804
        Known (#17)                                             Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     239.93    
 decide> The unconnected minima in the chain and their distances are:
     8        4.93    16 
 

 tryconnect> 385-iteration DNEB run for minima 8_F and 16_S using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 385 RMS= 0.0988 Dev= 3.82% S= 5.58 time= 8.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.21
 isnewts> transition state is the same as number        4 energy=     -528.6962792203
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     304.55    
 decide> The unconnected minima in the chain and their distances are:
    14        6.73    16 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.8570 Dev= 1.64% S= 8.47 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.21

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     686 steps. Energy=    -532.2967449       time=       1.70
 Minus side of path:                     639 steps. Energy=    -529.5449567       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2967449  3.9208         -528.3759440  1.1690         -529.5449567  12.651   8.270  17.357   6.165
        *NEW* (Placed in 19)                                    Known (#16)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     345.17    
 decide> The unconnected minima in the chain and their distances are:
    17        7.01     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4459 Dev= 0.84% S= 8.93 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.34
 isnewts> transition state is the same as number        2 energy=     -528.7794708735
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     359.90    
 decide> The unconnected minima in the chain and their distances are:
     8        4.93    16 
 

 tryconnect> 735-iteration DNEB run for minima 8_F and 16_S using 21 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 735 RMS= 0.1273 Dev= 4.82% S= 8.88 time= 31.01
 Following    2 images are candidates for TS:    2   15  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   5.59
 isnewts> transition state is the same as number        4 energy=     -528.6962792203
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     699 steps. Energy=    -533.3912262       time=       1.74
 Minus side of path:                     631 steps. Energy=    -529.5449567       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  4.1528         -529.2384655 0.30649         -529.5449567  12.529   9.541  10.597  10.097
        Known (#7)                                              Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -532.9274622  2.2915        -530.6359729  2.7324        -533.3683880  16.402  11.491  10.810   9.898
   1     -533.3683880  7.6111        -525.7572542  4.2092        -529.9664074  16.339   9.591   5.663  18.896
  17     -529.9664074  9.0078        -520.9585842  8.5864        -529.5449567   5.230   4.256  16.430   6.513
  23     -529.5449567 0.30649        -529.2384655  4.1528        -533.3912262  12.529   9.541  10.597  10.097
  11     -533.3912262  8.1148        -525.2764330  8.7681        -534.0445527   4.623   4.160  23.730   4.509
   2     -534.0445527  5.2651        -528.7794709  3.6245        -532.4039269  13.992  11.339  11.917   8.978
   5     -532.4039269  8.6333        -523.7706191  7.7917        -531.5623103   5.218   4.691  18.653   5.736
  16     -531.5623103  1.7443        -529.8179680 0.73392        -530.5518883   5.153   4.710  22.759   4.701
  13     -530.5518883 0.72996        -529.8219257  1.5747        -531.3966060   8.920   8.542  11.087   9.651

 Number of TS in the path       =      9
 Number of cycles               =     17

 Elapsed time=                               336.67
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            110930 time=         222.76 %= 66.2
 OPTIM> # of energy+gradient+Hessian calls=      1075 time=          57.83 %= 17.2
