
 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 11:24:06
  [-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=    -533.4986140     RMS force=    0.7409726325E-06
 OPTIM> Final energy  =    -531.7254312     RMS force=    0.8034864820E-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=     4478.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.48     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= 1.8492 Dev= 3.54% S= 65.83 time= 1.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.12

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     820 steps. Energy=    -531.9161877       time=       2.11
 Minus side of path:                     866 steps. Energy=    -532.4432529       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9161877  8.3281         -523.5880392  8.8552         -532.4432529  44.751  26.160   4.697  22.779
        *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      2 steps with      2 missing connections, weight=     4102.0    
 decide> The unconnected minima in the chain and their distances are:
     2        4.08     3     3       15.92     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= 0.0469 Dev= 0.04% S= 4.14 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     628 steps. Energy=    -531.9161877       time=       1.56
 Minus side of path:                     644 steps. Energy=    -531.7254312       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9161877 0.27637         -531.6398132 0.85618E-01     -531.7254312   4.758   4.082   7.880  13.579
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 242 RMS= 5.6268 Dev= 7.17% S= 55.29 time= 2.06
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):        123
 DNEB run yielded 2 true transition state(s) time=  18.76

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     863 steps. Energy=    -530.7073533       time=       2.29
 Minus side of path:                     636 steps. Energy=    -532.1406642       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7073533  2.4547         -528.2526242  3.8880         -532.1406642  11.560   9.349   3.629  29.484
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     932 steps. Energy=    -533.6822991       time=       2.63
 Minus side of path:                     779 steps. Energy=    -538.2010919       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6822991  6.0897         -527.5925852  10.609         -538.2010919  34.948  27.740   4.587  23.328
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     8068.1    
 decide> The unconnected minima in the chain and their distances are:
     3       15.92     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.1195 Dev= 5.76% S= 101.45 time= 37.09
 Following    3 images are candidates for TS:    6   13   17  
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         84
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time=  70.52

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     558 steps. Energy=    -531.9155221       time=       1.36
 Minus side of path:                    1000 steps. Energy=    -535.3541602       time=       2.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9155221 0.31969         -531.5958339  3.7583         -535.3541602  21.386  20.107   3.050  35.077
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     655 steps. Energy=    -530.1442208       time=       1.62
 Minus side of path:                     667 steps. Energy=    -531.5586738       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1442208 0.38128         -529.7629386  1.7957         -531.5586738  15.111  13.508   5.613  19.062
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     8957.0    
 decide> The unconnected minima in the chain and their distances are:
     2       16.48     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0721 Dev= 4.76% S= 100.44 time= 37.07
 Following    3 images are candidates for TS:    6   12   17  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):        222
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time=  52.67
 isnewts> transition state is the same as number        5 energy=     -531.5958339008
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1004 steps. Energy=    -535.3541602       time=       2.94
 Minus side of path:                     561 steps. Energy=    -531.9155221       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3541602  3.7583         -531.5958339 0.31969         -531.9155221  21.389  20.109   3.050  35.087
        Known (#10)                                             Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     502 steps. Energy=    -531.5586738       time=       1.21
 Minus side of path:                     549 steps. Energy=    -532.1588106       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5586738 0.47644E-02     -531.5539095 0.60490         -532.1588106   3.757   3.653  18.659   5.735
        Known (#12)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     9244.2    
 decide> The unconnected minima in the chain and their distances are:
     4       14.51     5     6       18.36     1 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1444 Dev= 0.49% S= 16.31 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     630 steps. Energy=    -530.7073533       time=       1.55
 Minus side of path:                     795 steps. Energy=    -531.3512899       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7073533 0.14165         -530.5657072 0.78558         -531.3512899  15.187  13.441   2.406  44.470
        Known (#5)                                              *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2192 Dev= 1.50% S= 21.59 time= 1.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  11.78

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     595 steps. Energy=    -532.7962307       time=       1.45
 Minus side of path:                     605 steps. Energy=    -533.8491538       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7962307 0.25639         -532.5398394  1.3093         -533.8491538   7.875   7.556   7.006  15.272
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     7979.2    
 decide> The unconnected minima in the chain and their distances are:
     4       10.15    14     6       16.08     9     9       14.05     1 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4578 Dev= 0.12% S= 11.00 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.50

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     625 steps. Energy=    -531.3512899       time=       1.52
 Minus side of path:                     621 steps. Energy=    -532.4550837       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3512899 0.18184         -531.1694538  1.2856         -532.4550837   8.337   7.707   7.304  14.650
        Known (#14)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 6_U and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2443 Dev= 0.38% S= 17.98 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.03

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     815 steps. Energy=    -533.2835216       time=       2.09
 Minus side of path:                     649 steps. Energy=    -532.6956145       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2835216 0.67811         -532.6054100 0.90205E-01     -532.6956145  11.796  10.305   4.863  22.001
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0732 Dev= 0.16% S= 14.49 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.85

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     653 steps. Energy=    -533.4986140       time=       1.61
 Minus side of path:                     576 steps. Energy=    -531.9155221       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  2.2773         -531.2213139 0.69421         -531.9155221  16.061  14.087   6.549  16.337
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     5192.4    
 decide> The unconnected minima in the chain and their distances are:
     4        5.62    17    14        6.87    15    15       16.74     9 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5676 Dev= 0.68% S= 6.05 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     603 steps. Energy=    -532.4528690       time=       1.46
 Minus side of path:                     605 steps. Energy=    -532.4305542       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4528690 0.68997E-01     -532.3838721 0.46682E-01     -532.4305542   4.664   4.632   1.989  53.799
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.1035 Dev= 0.30% S= 7.45 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.86

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     603 steps. Energy=    -532.7962307       time=       1.46
 Minus side of path:                     611 steps. Energy=    -531.3512899       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7962307  3.7966         -528.9996561  2.3516         -531.3512899   7.665   6.875   8.881  12.048
        Known (#15)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 9_S and 15_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4462 Dev= 0.80% S= 20.84 time= 1.86
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):        166
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=  21.54
 isnewts> transition state is the same as number       12 energy=     -532.6054099502
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     837 steps. Energy=    -533.2835216       time=       2.36
 Minus side of path:                     649 steps. Energy=    -532.6956145       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2835216 0.67811         -532.6054100 0.90205E-01     -532.6956145  11.796  10.306   4.858  22.027
        Known (#18)                                             Known (#19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     676 steps. Energy=    -535.3116045       time=       1.75
 Minus side of path:                     662 steps. Energy=    -533.8491538       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3116045  3.5551         -531.7564842  2.0927         -533.8491538  20.360  14.250   6.198  17.264
        *NEW* (Placed in 22)                                    Known (#16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 22 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      4 missing connections, weight=     3765.6    
 decide> The unconnected minima in the chain and their distances are:
     4        2.43    21    20        1.73    17    22        7.68    19    18       14.88     9 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0231 Dev= 0.08% S= 2.47 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.26

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     563 steps. Energy=    -532.4305542       time=       1.55
 Minus side of path:                     585 steps. Energy=    -532.4432529       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4305542 0.31115E-02     -532.4274427 0.15810E-01     -532.4432529   2.466   2.431  18.629   5.744
        Known (#21)                                             Known (#4)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_U and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2304 Dev= 0.42% S= 2.31 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.47

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     590 steps. Energy=    -532.4528690       time=       1.44
 Minus side of path:                     599 steps. Energy=    -532.4550837       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4528690  8.7681         -523.6848097  8.7703         -532.4550837   2.454   1.729  96.334   1.111
        Known (#20)                                             Known (#17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 19_U and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6375 Dev= 0.32% S= 8.30 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  10.38

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     594 steps. Energy=    -535.3704853       time=       1.44
 Minus side of path:                     543 steps. Energy=    -535.2290011       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3704853 0.14327         -535.2272144 0.17867E-02     -535.2290011   6.559   6.544   3.156  33.900
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 9_S and 18_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4270 Dev= 0.12% S= 16.31 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     877 steps. Energy=    -533.2835216       time=       2.29
 Minus side of path:                     964 steps. Energy=    -536.5587518       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2835216  2.4301         -530.8534303  5.7053         -536.5587518  24.805  18.403   5.315  20.131
        Known (#18)                                             *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 25 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      3 missing connections, weight=     990.64    
 decide> The unconnected minima in the chain and their distances are:
    22        4.26    23    23        6.37    19    25        8.68    10 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3918 Dev= 0.31% S= 4.97 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     628 steps. Energy=    -535.3510841       time=       1.53
 Minus side of path:                     632 steps. Energy=    -535.3116045       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3510841 0.11220         -535.2388860 0.72719E-01     -535.3116045   4.193   3.862  29.553   3.621
        *NEW* (Placed in 26)                                    Known (#22)
 Unconnected minimum 26 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 19_U and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1717 Dev= 0.81% S= 6.61 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     655 steps. Energy=    -535.2290011       time=       1.61
 Minus side of path:                     623 steps. Energy=    -533.1114967       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2290011  2.2051         -533.0238590 0.87638E-01     -533.1114967   8.491   8.255   7.941  13.475
        Known (#24)                                             *NEW* (Placed in 27)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 25_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1540 Dev= 0.11% S= 8.79 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     532 steps. Energy=    -535.3541602       time=       1.28
 Minus side of path:                     606 steps. Energy=    -535.9807509       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3541602 0.64704E-01     -535.2894564 0.69129         -535.9807509   3.928   3.844   9.389  11.396
        Known (#10)                                             *NEW* (Placed in 28)
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 28 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      3 missing connections, weight=     535.79    
 decide> The unconnected minima in the chain and their distances are:
    26        1.71    23    27        3.77    18    25        7.81    28 
 

 tryconnect> 70-iteration DNEB run for minima 23_U and 26_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2605 Dev= 1.57% S= 2.30 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.54

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     633 steps. Energy=    -535.3704853       time=       1.56
 Minus side of path:                     630 steps. Energy=    -535.3510841       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3704853  8.7910         -526.5794611  8.7716         -535.3510841   2.457   1.714  96.410   1.110
        Known (#23)                                             Known (#26)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 18_U and 27_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2029 Dev= 0.07% S= 3.95 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     593 steps. Energy=    -533.1114967       time=       1.48
 Minus side of path:                     654 steps. Energy=    -533.2835216       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1114967 0.88060E-02     -533.1026907 0.18083         -533.2835216   3.982   3.775  29.206   3.664
        Known (#27)                                             Known (#18)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 25_F and 28_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1102 Dev= 0.01% S= 7.84 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.54

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     575 steps. Energy=    -535.9807509       time=       1.41
 Minus side of path:                     567 steps. Energy=    -536.5587518       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9807509 0.31990         -535.6608466 0.89791         -536.5587518   7.959   7.814   4.158  25.732
        Known (#28)                                             Known (#25)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -533.4986140  2.2773        -531.2213139 0.69421        -531.9155221  16.061  14.087   6.549  16.337
   5     -531.9155221 0.31969        -531.5958339  3.7583        -535.3541602  21.386  20.107   3.050  35.077
  24     -535.3541602 0.64704E-01    -535.2894564 0.69129        -535.9807509   3.928   3.844   9.389  11.396
  27     -535.9807509 0.31990        -535.6608466 0.89791        -536.5587518   7.959   7.814   4.158  25.732
  21     -536.5587518  5.7053        -530.8534303  2.4301        -533.2835216  24.805  18.403   5.315  20.131
  26     -533.2835216 0.18083        -533.1026907 0.88061E-02    -533.1114967   3.982   3.775  29.206   3.664
  23     -533.1114967 0.87638E-01    -533.0238590  2.2051        -535.2290011   8.491   8.255   7.941  13.475
  20     -535.2290011 0.17867E-02    -535.2272144 0.14327        -535.3704853   6.559   6.544   3.156  33.900
  25     -535.3704853  8.7910        -526.5794611  8.7716        -535.3510841   2.457   1.714  96.410   1.110
  22     -535.3510841 0.11220        -535.2388860 0.72719E-01    -535.3116045   4.193   3.862  29.553   3.621
  17     -535.3116045  3.5551        -531.7564842  2.0927        -533.8491538  20.360  14.250   6.198  17.264
  10     -533.8491538  1.3093        -532.5398394 0.25639        -532.7962307   7.875   7.556   7.006  15.272
  15     -532.7962307  3.7966        -528.9996561  2.3516        -531.3512899   7.665   6.875   8.881  12.048
  11     -531.3512899 0.18184        -531.1694538  1.2856        -532.4550837   8.337   7.707   7.304  14.650
  19     -532.4550837  8.7703        -523.6848097  8.7681        -532.4528690   2.454   1.729  96.334   1.111
  14     -532.4528690 0.68997E-01    -532.3838721 0.46682E-01    -532.4305542   4.664   4.632   1.989  53.799
  18     -532.4305542 0.31115E-02    -532.4274427 0.15810E-01    -532.4432529   2.466   2.431  18.629   5.744
   1     -532.4432529  8.8552        -523.5880392  8.3281        -531.9161877  44.751  26.160   4.697  22.779
   2     -531.9161877 0.27637        -531.6398132 0.85618E-01    -531.7254312   4.758   4.082   7.880  13.579

 Number of TS in the path       =     19
 Number of cycles               =     10

 Elapsed time=                               445.42
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            107547 time=         217.59 %= 48.8
 OPTIM> # of energy+gradient+Hessian calls=      2116 time=         114.03 %= 25.6
