
 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 11:59:42
  [-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=    -533.2185328     RMS force=    0.9914470497E-06
 OPTIM> Final energy  =    -530.3182910     RMS force=    0.9981593642E-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=     7003.0    
 decide> The unconnected minima in the chain and their distances are:
     2       19.13     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3413 Dev= 0.71% S= 26.57 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.10

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     623 steps. Energy=    -531.8621280       time=       1.56
 Minus side of path:                     941 steps. Energy=    -533.4986140       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8621280  5.2731         -526.5890637  6.9096         -533.4986140  18.394   8.536   3.890  27.504
        *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=     5521.7    
 decide> The unconnected minima in the chain and their distances are:
     2       17.58     3     4        4.48     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2889 Dev= 0.82% S= 24.74 time= 1.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.96

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     760 steps. Energy=    -529.7855422       time=       1.96
 Minus side of path:                     714 steps. Energy=    -530.6567735       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7855422  4.5857         -525.1998825  5.4569         -530.6567735  13.085   4.140  21.284   5.027
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4953 Dev= 0.30% S= 4.74 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.64

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     613 steps. Energy=    -533.4986140       time=       1.53
 Minus side of path:                     508 steps. Energy=    -533.2185328       time=       1.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140 0.28614         -533.2124695 0.60633E-02     -533.2185328   4.578   4.485  17.314   6.180
        Known (#4)                                              Known (#1)
 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      4 steps with      2 missing connections, weight=     4333.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.97     5     5       13.78     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= 0.3432 Dev= 0.19% S= 13.64 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.59

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     598 steps. Energy=    -530.3182910       time=       1.49
 Minus side of path:                     752 steps. Energy=    -530.5350581       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3182910  2.4602         -527.8580833  2.6770         -530.5350581  17.049  12.845  12.416   8.618
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 5_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5743 Dev= 0.53% S= 18.37 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.54

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     584 steps. Energy=    -530.5350581       time=       1.43
 Minus side of path:                     574 steps. Energy=    -532.0062214       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5350581  1.3925         -529.1425604  2.8637         -532.0062214   8.785   6.864   5.013  21.346
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1018.2    
 decide> The unconnected minima in the chain and their distances are:
     7        9.91     8     9        3.54     3 
 

 checkpair> Energies of the minima in the pair     7    8 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_F 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= 0.8369 Dev= 0.84% S= 15.17 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.47

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     615 steps. Energy=    -530.5350581       time=       1.51
 Minus side of path:                     600 steps. Energy=    -527.7569552       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5350581  3.2490         -527.2860509 0.47090         -527.7569552  11.316   9.957  10.297  10.391
        Known (#7)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1044 Dev= 0.13% S= 3.69 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.42

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     593 steps. Energy=    -532.0062214       time=       1.47
 Minus side of path:                     532 steps. Energy=    -531.8621280       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0062214 0.14598         -531.8602437 0.18843E-02     -531.8621280   3.666   3.540  29.252   3.658
        Known (#9)                                              Known (#3)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     536.93    
 decide> The unconnected minima in the chain and their distances are:
    10        8.13     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 10_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3620 Dev= 0.54% S= 8.67 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.99

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     583 steps. Energy=    -527.7569552       time=       1.43
 Minus side of path:                    1423 steps. Energy=    -536.0534499       time=       4.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.7569552 0.17507         -527.5818841  8.4716         -536.0534499  25.485  23.007   3.008  35.568
        Known (#10)                                             *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1024.6    
 decide> The unconnected minima in the chain and their distances are:
    10       10.08     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 10_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.4094 Dev= 1.18% S= 11.04 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.41
 isnewts> transition state is the same as number        5 energy=     -529.1425603956
 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:                     592 steps. Energy=    -532.0062214       time=       1.45
 Minus side of path:                     578 steps. Energy=    -530.5350581       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0062214  2.8637         -529.1425604  1.3925         -530.5350581   8.785   6.863   5.016  21.331
        Known (#9)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1073.9    
 decide> The unconnected minima in the chain and their distances are:
    10        8.13     8 
 

 tryconnect> 630-iteration DNEB run for minima 8_S and 10_F using 18 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      126.4280826    
 Double-ended search iterations= 630 RMS= 0.7961 Dev= 8.26% S= 9.26 time= 22.90
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.50

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     573 steps. Energy=    -530.5350581       time=       1.39
 Minus side of path:                    1136 steps. Energy=    -533.1290388       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5350581  8.9400         -521.5950735  11.534         -533.1290388  16.852  15.310   2.950  36.273
        Known (#8)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1173.5    
 decide> The unconnected minima in the chain and their distances are:
    10       10.55     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 10_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2924 Dev= 0.76% S= 11.59 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.13
 isnewts> transition state is the same as number        5 energy=     -529.1425603956
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1610.8    
 decide> The unconnected minima in the chain and their distances are:
    10        8.13     8 
 

 tryconnect> 805-iteration DNEB run for minima 8_S and 10_F using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      319.4774681    
 Double-ended search iterations= 805 RMS= 1.4321 Dev= 12.47% S= 9.32 time= 37.46
 Following    2 images are candidates for TS:    8   16  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=   6.14
 isnewts> transition state is the same as number       10 energy=     -521.5950735014
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        8 energy=     -527.5818841040
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     598 steps. Energy=    -530.5350581       time=       1.47
 Minus side of path:                    1112 steps. Energy=    -533.1290388       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5350581  8.9400         -521.5950735  11.534         -533.1290388  16.852  15.310   2.947  36.302
        Known (#8)                                              Known (#12)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     581 steps. Energy=    -527.7569552       time=       1.42
 Minus side of path:                     990 steps. Energy=    -532.1827447       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.7569552 0.17507         -527.5818841  4.6009         -532.1827447  14.787  12.516   4.686  22.832
        Known (#10)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     559.72    
 decide> The unconnected minima in the chain and their distances are:
    13        8.24     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 13_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6898 Dev= 0.47% S= 9.17 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.41

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     599 steps. Energy=    -533.2255430       time=       1.48
 Minus side of path:                     587 steps. Energy=    -530.5852566       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  2.6995         -530.5260290 0.59228E-01     -530.5852566   6.553   4.373  22.298   4.799
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     174.30    
 decide> The unconnected minima in the chain and their distances are:
    13        4.50    14    15        4.36     8 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6573 Dev= 0.66% S= 5.04 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.20

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     596 steps. Energy=    -531.8680100       time=       1.45
 Minus side of path:                     633 steps. Energy=    -532.1827447       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8680100 0.33035         -531.5376588 0.64509         -532.1827447   9.169   8.418   5.936  18.025
        *NEW* (Placed in 16)                                    Known (#13)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0998 Dev= 0.15% S= 4.51 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.48

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     567 steps. Energy=    -530.5350581       time=       1.38
 Minus side of path:                     581 steps. Energy=    -530.5852566       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5350581 0.34028E-01     -530.5010301 0.84227E-01     -530.5852566   4.528   4.361  12.408   8.623
        Known (#8)                                              Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     137.57    
 decide> The unconnected minima in the chain and their distances are:
    16        5.16    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 16_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0005 Dev= 0.93% S= 5.72 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.76
 isnewts> transition state is the same as number       14 energy=     -531.5376587787
 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:                     606 steps. Energy=    -531.8680100       time=       1.51
 Minus side of path:                     627 steps. Energy=    -532.1827447       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8680100 0.33035         -531.5376588 0.64509         -532.1827447   9.169   8.418   5.943  18.005
        Known (#16)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     182.77    
 decide> The unconnected minima in the chain and their distances are:
    13        4.50    14 
 

 tryconnect> 350-iteration DNEB run for minima 13_F and 14_S using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 350 RMS= 0.0350 Dev= 8.17% S= 6.47 time= 7.08
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.22

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     638 steps. Energy=    -532.1827447       time=       1.57
 Minus side of path:                     558 steps. Energy=    -533.2255430       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447  7.9157         -524.2670609  8.9585         -533.2255430   6.277   4.504   7.116  15.037
        Known (#13)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -533.2185328 0.60633E-02    -533.2124695 0.28614        -533.4986140   4.578   4.485  17.314   6.180
   1     -533.4986140  6.9096        -526.5890637  5.2731        -531.8621280  18.394   8.536   3.890  27.504
   7     -531.8621280 0.18843E-02    -531.8602437 0.14598        -532.0062214   3.666   3.540  29.252   3.658
   5     -532.0062214  2.8637        -529.1425604  1.3925        -530.5350581   8.785   6.864   5.013  21.346
  15     -530.5350581 0.34028E-01    -530.5010301 0.84227E-01    -530.5852566   4.528   4.361  12.408   8.623
  13     -530.5852566 0.59228E-01    -530.5260290  2.6995        -533.2255430   6.553   4.373  22.298   4.799
  17     -533.2255430  8.9585        -524.2670609  7.9157        -532.1827447   6.277   4.504   7.116  15.037
  12     -532.1827447  4.6009        -527.5818841 0.17507        -527.7569552  14.787  12.516   4.686  22.832
   6     -527.7569552 0.47090        -527.2860509  3.2490        -530.5350581  11.316   9.957  10.297  10.391
   4     -530.5350581  2.6770        -527.8580833  2.4602        -530.3182910  17.049  12.845  12.416   8.618

 Number of TS in the path       =     10
 Number of cycles               =     13

 Elapsed time=                               212.45
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             72284 time=         144.19 %= 67.9
 OPTIM> # of energy+gradient+Hessian calls=       626 time=          33.74 %= 15.9
