
 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 05/23/2012 at 21:45:52
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
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>  654 Cartesian coordinates will be optimised for  218 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 =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 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=    -448.1337176     RMS force=    0.9712819871E-06
 OPTIM> Final energy  =    -451.6606536     RMS force=    0.9671631547E-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=    0.20591E+06
 decide> The unconnected minima in the chain and their distances are:
     2       59.05     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 2_F using 17 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 595 RMS= 0.0851 Dev= 5.86% S= 70.47 time= 78.58
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         82
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 206.05

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1292 steps. Energy=    -450.6828730       time=      13.74
 Minus side of path:                    1308 steps. Energy=    -450.2655815       time=      14.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6828730 0.83134         -449.8515367 0.41404         -450.2655815   8.053   7.729  20.320  10.729
        *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=    0.19915E+06
 decide> The unconnected minima in the chain and their distances are:
     2       56.03     3     4       28.54     1 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 3_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4234464577E-01
 Double-ended search iterations= 560 RMS= 0.0214 Dev= 1.40% S= 62.58 time= 67.57
 Following    2 images are candidates for TS:   12   16  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time= 168.27

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1291 steps. Energy=    -450.6828730       time=      17.32
 Minus side of path:                    1578 steps. Energy=    -452.0258400       time=      20.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6828730 0.89293E-01     -450.5935800  1.4323         -452.0258400  24.477  22.875   1.522 143.253
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.0264 Dev= 1.41% S= 29.20 time= 17.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  74.97

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1347 steps. Energy=    -448.8224971       time=      17.01
 Minus side of path:                    1333 steps. Energy=    -448.8633016       time=      17.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8224971 0.31948         -448.5030144 0.36029         -448.8633016  27.179  25.796   3.461  62.987
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.22026E+06
 decide> The unconnected minima in the chain and their distances are:
     2       57.66     4     3       30.56     1 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 4_U using 17 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 595 RMS= 0.0298 Dev= 6.30% S= 69.05 time= 77.41
 Following    2 images are candidates for TS:   12   15  
 Converged to TS (number of iterations):        138
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 206.60

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1301 steps. Energy=    -451.8426369       time=      14.49
 Minus side of path:                    1330 steps. Energy=    -452.3902826       time=      15.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8426369 0.15553         -451.6871022 0.70318         -452.3902826  35.637  30.946   1.957 111.393
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 3_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.0903 Dev= 0.92% S= 31.47 time= 21.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=  67.38

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1301 steps. Energy=    -452.0258400       time=      14.53
 Minus side of path:                    1282 steps. Energy=    -451.6649225       time=      14.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0258400 0.84902         -451.1768212 0.48810         -451.6649225   9.051   8.322  16.716  13.041
        Known (#5)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=    0.12617E+06
 decide> The unconnected minima in the chain and their distances are:
     2       42.16     9     8       16.80     5     4       28.54     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 9_U using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0243 Dev= 0.23% S= 43.68 time= 37.77
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  57.78

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1403 steps. Energy=    -451.6606536       time=      15.58
 Minus side of path:                    2326 steps. Energy=    -456.0899029       time=      34.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6606536 0.31783         -451.3428195  4.7471         -456.0899029  84.155  75.989   2.832  76.980
        Known (#2)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 8_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1243 Dev= 0.46% S= 17.42 time= 6.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  49.53

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1602 steps. Energy=    -452.0258400       time=      19.07
 Minus side of path:                    2138 steps. Energy=    -456.8879442       time=      30.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0258400  1.0773         -450.9484922  5.9395         -456.8879442  91.110  75.764   1.862 117.053
        Known (#5)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2245626974E-01
 Double-ended search iterations= 805 RMS= 0.0475 Dev= 4.81% S= 38.27 time= 139.08
 Following    2 images are candidates for TS:    9   21  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=  60.94

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    2600 steps. Energy=    -451.6649225       time=      39.86
 Minus side of path:                    2770 steps. Energy=    -449.4477431       time=      45.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6649225  3.6393         -448.0256138  1.4221         -449.4477431  92.943  70.060   2.072 105.231
        Known (#10)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1295 steps. Energy=    -450.2655815       time=      14.06
 Minus side of path:                    1515 steps. Energy=    -451.6649225       time=      17.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2655815 0.10808         -450.1575030  1.5074         -451.6649225  25.287  23.649   1.472 148.124
        Known (#4)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     80685.    
 decide> The unconnected minima in the chain and their distances are:
    11       28.69    12     3       30.56     1 
 

 tryconnect> 280-iteration DNEB run for minima 11_F and 12_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0763 Dev= 0.52% S= 29.71 time= 16.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        141
 DNEB run yielded 1 true transition state(s) time=  73.80

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1315 steps. Energy=    -456.2640427       time=      14.30
 Minus side of path:                    1349 steps. Energy=    -456.0899029       time=      15.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2640427 0.56835         -455.6956938 0.39421         -456.0899029  26.696  23.510   2.206  98.825
        *NEW* (Placed in 14)                                    Known (#11)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 805 RMS= 0.0360 Dev= 6.36% S= 43.93 time= 140.21
 Following    3 images are candidates for TS:    8   10   22  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         70
 Converged to TS (number of iterations):         20
 DNEB run yielded 3 true transition state(s) time= 107.97
 isnewts> transition state is the same as number        8 energy=     -448.0256138248
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        5 energy=     -451.1768211891
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -450.5935800477
 tryconnect> Try the path again for ts      3 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:                    2433 steps. Energy=    -451.6649225       time=      35.09
 Minus side of path:                    2765 steps. Energy=    -449.4477431       time=      43.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6649225  3.6393         -448.0256138  1.4221         -449.4477431  92.955  70.064   2.072 105.199
        Known (#10)                                             Known (#13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1297 steps. Energy=    -451.6649225       time=      13.57
 Minus side of path:                    1285 steps. Energy=    -452.0258400       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6649225 0.48810         -451.1768212 0.84902         -452.0258400   9.051   8.322  16.713  13.044
        Known (#10)                                             Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1566 steps. Energy=    -452.0258400       time=      18.13
 Minus side of path:                    1309 steps. Energy=    -450.6828730       time=      14.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0258400  1.4323         -450.5935800 0.89293E-01     -450.6828730  24.477  22.875   1.522 143.259
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     78655.    
 decide> The unconnected minima in the chain and their distances are:
    14       25.22    12    10       19.91     8     8       37.97     1 
 

 tryconnect> 245-iteration DNEB run for minima 12_U and 14_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0404 Dev= 0.66% S= 26.11 time= 12.94
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=  77.33

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1142 steps. Energy=    -456.0634558       time=      11.24
 Minus side of path:                    1282 steps. Energy=    -456.2761540       time=      13.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0634558 0.50446E-01     -456.0130101 0.26314         -456.2761540  16.806  16.277   2.056 106.028
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 8_U and 10_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 2.3911 Dev= 0.80% S= 20.86 time= 6.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  54.57
 isnewts> transition state is the same as number        7 energy=     -450.9484921604
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1589 steps. Energy=    -452.0258400       time=      18.26
 Minus side of path:                    2102 steps. Energy=    -456.8879442       time=      27.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0258400  1.0773         -450.9484922  5.9395         -456.8879442  91.089  75.751   1.866 116.820
        Known (#5)                                              Known (#12)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 8_U using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 385 RMS= 0.0506 Dev= 0.59% S= 40.11 time= 31.81
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        176
 DNEB run yielded 1 true transition state(s) time=  88.10

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1927 steps. Energy=    -449.2035623       time=      24.41
 Minus side of path:                    1286 steps. Energy=    -448.3623952       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2035623 0.84270         -448.3608579 0.15372E-02     -448.3623952  47.991  46.979   1.804 120.836
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     47508.    
 decide> The unconnected minima in the chain and their distances are:
    14        3.82    16    16       26.42    12     4       23.74    18    18       24.99     1 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0104 Dev= 0.00% S= 3.82 time= 1.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  17.94

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1161 steps. Energy=    -456.2640427       time=      11.87
 Minus side of path:                    1185 steps. Energy=    -456.2761540       time=      12.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2640427 0.45083E-04     -456.2639976 0.12156E-01     -456.2761540   3.820   3.815   8.604  25.338
        Known (#14)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 12_U and 16_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0855 Dev= 0.94% S= 27.25 time= 12.92
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  67.16
 isnewts> transition state is the same as number       14 energy=     -456.0130101093
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1144 steps. Energy=    -456.0634558       time=      11.32
 Minus side of path:                    1278 steps. Energy=    -456.2761540       time=      13.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0634558 0.50446E-01     -456.0130101 0.26314         -456.2761540  16.806  16.277   2.056 106.007
        Known (#15)                                             Known (#16)
 Alternative path found between members of the F set.

 tryconnect> 245-iteration DNEB run for minima 4_U and 18_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.0622 Dev= 0.14% S= 24.15 time= 12.99
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  45.27
 isnewts> transition state is the same as number       16 energy=     -448.3608579350
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1928 steps. Energy=    -449.2035623       time=      25.47
 Minus side of path:                    1281 steps. Energy=    -448.3623952       time=      13.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2035623 0.84270         -448.3608579 0.15372E-02     -448.3623952  47.982  46.974   1.801 121.012
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 18_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.0911 Dev= 0.30% S= 25.33 time= 12.99
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        155
 DNEB run yielded 1 true transition state(s) time=  76.70

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1304 steps. Energy=    -448.1424610       time=      14.26
 Minus side of path:                    1561 steps. Energy=    -448.8985101       time=      18.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1424610 0.12623E-02     -448.1411986 0.75731         -448.8985101  31.439  30.934   1.746 124.874
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     39192.    
 decide> The unconnected minima in the chain and their distances are:
    15       28.27    12     4       24.53    19    19       12.22     1 
 

 tryconnect> 280-iteration DNEB run for minima 12_U and 15_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3261 Dev= 1.39% S= 29.18 time= 16.83
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  62.78
 isnewts> transition state is the same as number       14 energy=     -456.0130101094
 tryconnect> Will not repeat search for TS      1 same as TS     14

 tryconnect> 245-iteration DNEB run for minima 4_U and 19_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.0807 Dev= 0.99% S= 24.90 time= 13.06
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  69.34
 isnewts> transition state is the same as number       16 energy=     -448.3608579353
 tryconnect> Will not repeat search for TS      1 same as TS     16

 tryconnect> 105-iteration DNEB run for minima 1_S and 19_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1889 Dev= 0.06% S= 12.24 time= 2.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  72.18

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1442 steps. Energy=    -448.8985101       time=      16.12
 Minus side of path:                    1474 steps. Energy=    -448.8224971       time=      16.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8985101 0.72779         -448.1707157 0.65178         -448.8224971  44.982  42.033   1.609 135.448
        Known (#20)                                             Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     54137.    
 decide> The unconnected minima in the chain and their distances are:
    14       25.22    12     3       26.40    19    19       12.22     1 
 

 tryconnect> 805-iteration DNEB run for minima 12_U and 14_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0330 Dev= 4.71% S= 31.09 time= 137.79
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  58.55
 isnewts> transition state is the same as number       14 energy=     -456.0130101093
 tryconnect> Will not repeat search for TS      1 same as TS     14

 tryconnect> 245-iteration DNEB run for minima 3_U and 19_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.0428 Dev= 0.40% S= 26.91 time= 13.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  46.81
 isnewts> transition state is the same as number        5 energy=     -451.1768211889
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 805-iteration DNEB run for minima 1_S and 19_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3877241475E-02
 Double-ended search iterations= 805 RMS= 0.0053 Dev= 0.37% S= 12.98 time= 138.81
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.58

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1315 steps. Energy=    -448.1337176       time=      13.82
 Minus side of path:                    1634 steps. Energy=    -448.8985101       time=      18.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1337176 0.49366E-02     -448.1287810 0.76973         -448.8985101  37.050  35.386   1.944 112.160
        Known (#1)                                              Known (#20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     55682.    
 decide> The unconnected minima in the chain and their distances are:
    16       26.42    12     3       24.71    18    18       15.45    19 
 

 tryconnect> 805-iteration DNEB run for minima 12_U and 16_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0195 Dev= 6.07% S= 33.35 time= 137.79
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  58.30
 isnewts> transition state is the same as number       14 energy=     -456.0130101094
 tryconnect> Will not repeat search for TS      1 same as TS     14

 tryconnect> 245-iteration DNEB run for minima 3_U and 18_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.0432 Dev= 0.19% S= 25.21 time= 12.98
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        200
 DNEB run yielded 1 true transition state(s) time= 112.58

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1289 steps. Energy=    -450.8715491       time=      13.49
 Minus side of path:                    1304 steps. Energy=    -450.7134445       time=      13.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8715491 0.40838         -450.4631697 0.25027         -450.7134445  26.391  24.484   1.927 113.107
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 18_U and 19_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.6461 Dev= 0.30% S= 15.54 time= 4.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  49.46

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1290 steps. Energy=    -448.1424610       time=      13.56
 Minus side of path:                    1329 steps. Energy=    -448.3623952       time=      14.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1424610 0.45125E-02     -448.1379485 0.22445         -448.3623952  15.879  15.458   2.528  86.237
        Known (#19)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     71972.    
 decide> The unconnected minima in the chain and their distances are:
    15       28.27    12     4       23.74    18 
 

 tryconnect> 805-iteration DNEB run for minima 12_U and 15_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0913 Dev= 10.30% S= 37.16 time= 137.91
 Following    2 images are candidates for TS:   12   19  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         55
 DNEB run yielded 2 true transition state(s) time=  61.20

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1237 steps. Energy=    -458.1041619       time=      12.56
 Minus side of path:                    1306 steps. Energy=    -456.8879442       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.1041619  1.7277         -456.3764995 0.51144         -456.8879442  24.845  21.771   4.027  54.141
        *NEW* (Placed in 23)                                    Known (#12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1222 steps. Energy=    -456.0939547       time=      12.34
 Minus side of path:                    1310 steps. Energy=    -458.1041619       time=      13.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0939547 0.28340         -455.8105583  2.2936         -458.1041619  22.781  18.978   2.644  82.464
        *NEW* (Placed in 24)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 4_U and 18_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0147 Dev= 5.70% S= 27.39 time= 139.13
 Following    1 images are candidates for TS:   23  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  68.15

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1281 steps. Energy=    -450.1659580       time=      13.35
 Minus side of path:                    1393 steps. Energy=    -450.8715492       time=      14.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1659580 0.72669E-01     -450.0932892 0.77826         -450.8715492  22.850  22.344   1.867 116.786
        *NEW* (Placed in 25)                                    Known (#21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     29536.    
 decide> The unconnected minima in the chain and their distances are:
    11        1.56    24     4       24.53    19 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 24_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0023 Dev= 0.03% S= 1.56 time= 1.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  16.26

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1035 steps. Energy=    -456.0899029       time=       9.83
 Minus side of path:                    1093 steps. Energy=    -456.0939547       time=      10.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0899029 0.54230E-02     -456.0844799 0.94747E-02     -456.0939547   1.571   1.559   2.582  84.416
        Known (#11)                                             Known (#24)
 Unconnected minimum 24 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 4_F and 19_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0258 Dev= 5.66% S= 30.54 time= 138.85
 Following    2 images are candidates for TS:    5   20  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):        167
 DNEB run yielded 2 true transition state(s) time= 112.93
 isnewts> transition state is the same as number        9 energy=     -450.1575029773
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       23 energy=     -450.4631696600
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1502 steps. Energy=    -451.6649225       time=      16.59
 Minus side of path:                    1284 steps. Energy=    -450.2655815       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6649225  1.5074         -450.1575030 0.10808         -450.2655815  25.287  23.649   1.472 148.144
        Known (#10)                                             Known (#4)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1287 steps. Energy=    -450.7134445       time=      13.38
 Minus side of path:                    1309 steps. Energy=    -450.8715492       time=      13.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.7134445 0.25027         -450.4631697 0.40838         -450.8715492  26.393  24.486   1.928 113.093
        Known (#22)                                             Known (#21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 25 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     30182.    
 decide> The unconnected minima in the chain and their distances are:
     3       24.71    18 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 18_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0318 Dev= 7.06% S= 29.56 time= 139.14
 Following    2 images are candidates for TS:   13   23  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):        161
 DNEB run yielded 2 true transition state(s) time= 109.94
 isnewts> transition state is the same as number        1 energy=     -449.8515366880
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 31 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1308 steps. Energy=    -450.2655815       time=      13.67
 Minus side of path:                    1307 steps. Energy=    -450.6828730       time=      13.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2655815 0.41404         -449.8515367 0.83134         -450.6828730   8.053   7.729  20.314  10.732
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    2108 steps. Energy=    -449.2035623       time=      27.89
 Minus side of path:                    1338 steps. Energy=    -448.3623952       time=      14.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2035623 0.84264         -448.3609196 0.14756E-02     -448.3623952  47.456  46.977   1.781 122.392
        Known (#17)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 25 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     36790.    
 decide> The unconnected minima in the chain and their distances are:
     3       26.40    19 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 19_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0307 Dev= 7.22% S= 32.27 time= 138.92
 Following    1 images are candidates for TS:   21  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 128.78
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 25 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     43056.    
 decide> The unconnected minima in the chain and their distances are:
    10       35.05    18 
 

 tryconnect> 350-iteration DNEB run for minima 10_F and 18_S using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0435 Dev= 1.05% S= 36.55 time= 26.35
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        174
 DNEB run yielded 1 true transition state(s) time=  84.85
 isnewts> transition state is the same as number       32 energy=     -448.3609196431
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1297 steps. Energy=    -448.3623952       time=      13.50
 Minus side of path:                    1281 steps. Energy=    -448.3623952       time=      13.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3623952 0.14755E-02     -448.3609196 0.14755E-02     -448.3623952   6.166   0.006   2.089 104.359
        Known (#18)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 25 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     43711.    
 decide> The unconnected minima in the chain and their distances are:
     5       35.23    18 
 

 tryconnect> 350-iteration DNEB run for minima 5_F and 18_S using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0665 Dev= 1.67% S= 37.06 time= 26.35
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        177
 DNEB run yielded 1 true transition state(s) time= 100.07

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    3340 steps. Energy=    -454.5292513       time=      58.96
 Minus side of path:                    2282 steps. Energy=    -451.6649225       time=      31.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5292513  6.1855         -448.3437187  3.3212         -451.6649225 122.223  80.212   1.723 126.516
        *NEW* (Placed in 26)                                    Known (#10)
 Unconnected minimum 26 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 26 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     44856.    
 decide> The unconnected minima in the chain and their distances are:
     5       16.80     8     8       32.82    18 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 8_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0276 Dev= 3.97% S= 20.78 time= 137.86
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  47.07
 isnewts> transition state is the same as number        7 energy=     -450.9484921572
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 315-iteration DNEB run for minima 8_U and 18_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0428 Dev= 0.34% S= 34.56 time= 21.34
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):        176
 DNEB run yielded 2 true transition state(s) time= 132.00
 isnewts> transition state is the same as number        5 energy=     -451.1768211889
 tryconnect> Will not repeat search for TS      1 same as TS      5

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1967 steps. Energy=    -451.6649225       time=      25.12
 Minus side of path:                    1297 steps. Energy=    -450.8715492       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6649225 0.96141         -450.7035144 0.16803         -450.8715492  44.715  39.948   1.860 117.235
        Known (#10)                                             Known (#21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 26 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     2606.7    
 decide> The unconnected minima in the chain and their distances are:
    22       13.76    17 
 

 tryconnect> 140-iteration DNEB run for minima 17_S and 22_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0468 Dev= 0.31% S= 13.86 time= 4.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  26.48

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1371 steps. Energy=    -449.2035623       time=      14.77
 Minus side of path:                    1401 steps. Energy=    -450.7134445       time=      15.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2035623 0.27335         -448.9302158  1.7832         -450.7134445  37.961  13.822   2.820  77.299
        Known (#17)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  22     -448.1337176 0.49366E-02    -448.1287810 0.76973        -448.8985101  37.050  35.386   1.944 112.160
  20     -448.8985101 0.75731        -448.1411986 0.12623E-02    -448.1424610  31.439  30.934   1.746 124.874
  24     -448.1424610 0.45125E-02    -448.1379485 0.22445        -448.3623952  15.879  15.458   2.528  86.237
  16     -448.3623952 0.15372E-02    -448.3608579 0.84270        -449.2035623  47.991  46.979   1.804 120.836
  36     -449.2035623 0.27335        -448.9302158  1.7832        -450.7134445  37.961  13.822   2.820  77.299
  23     -450.7134445 0.25027        -450.4631697 0.40838        -450.8715491  26.391  24.484   1.927 113.107
  35     -450.8715491 0.16803        -450.7035144 0.96141        -451.6649225  44.715  39.948   1.860 117.235
   9     -451.6649225  1.5074        -450.1575030 0.10808        -450.2655815  25.287  23.649   1.472 148.124
   1     -450.2655815 0.41404        -449.8515367 0.83134        -450.6828730   8.053   7.729  20.320  10.729
   2     -450.6828730 0.89293E-01    -450.5935800  1.4323        -452.0258400  24.477  22.875   1.522 143.253
   7     -452.0258400  1.0773        -450.9484922  5.9395        -456.8879442  91.110  75.764   1.862 117.053
  25     -456.8879442 0.51144        -456.3764995  1.7277        -458.1041619  24.845  21.771   4.027  54.141
  26     -458.1041619  2.2936        -455.8105583 0.28340        -456.0939547  22.781  18.978   2.644  82.464
  28     -456.0939547 0.94747E-02    -456.0844799 0.54230E-02    -456.0899029   1.571   1.559   2.582  84.416
   6     -456.0899029  4.7471        -451.3428195 0.31783        -451.6606536  84.155  75.989   2.832  76.980

 Number of TS in the path       =     15
 Number of cycles               =     18

 Elapsed time=                              6338.03
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            459722 time=        3426.52 %= 54.1
 OPTIM> # of energy+gradient+Hessian calls=      5066 time=        1422.57 %= 22.4
