
 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 21:16:54
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5867733     RMS force=    0.8717231598E-06
 OPTIM> Final energy  =    -446.9206364     RMS force=    0.9167828485E-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=    0.26571E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.29     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5404369067E-01
 Double-ended search iterations= 665 RMS= 0.0435 Dev= 5.43% S= 83.60 time= 95.93
 Following    2 images are candidates for TS:   13   16  
 Converged to TS (number of iterations):        197
 Converged to TS (number of iterations):        154
 DNEB run yielded 2 true transition state(s) time= 193.89

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    2917 steps. Energy=    -455.5612176       time=      63.79
 Minus side of path:                    1692 steps. Energy=    -450.7495942       time=      21.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5612176  6.7283         -448.8329064  1.9167         -450.7495942 102.040  45.628   3.010  72.423
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1348 steps. Energy=    -446.9206364       time=      14.70
 Minus side of path:                    2565 steps. Energy=    -456.6720202       time=      41.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9206364 0.69928         -446.2213520  10.451         -456.6720202  65.255  57.767   1.682 129.571
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.10295E+06
 decide> The unconnected minima in the chain and their distances are:
     5       46.87     1 
 

 tryconnect> 490-iteration DNEB run for minima 1_S and 5_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 490 RMS= 0.0568 Dev= 2.43% S= 63.72 time= 52.03
 Following    2 images are candidates for TS:    6    8  
 Converged to TS (number of iterations):        181
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 235.16

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1255 steps. Energy=    -447.2596231       time=      16.98
 Minus side of path:                    1743 steps. Energy=    -450.6150502       time=      24.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2596231 0.21875E-02     -447.2574356  3.3576         -450.6150502  37.197  35.348   1.612 135.196
        *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=     67584.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.73     6     7        1.69     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 6_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.2785 Dev= 4.36% S= 50.74 time= 37.83
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        165
 Converged to TS (number of iterations):        102
 DNEB run yielded 2 true transition state(s) time= 151.37

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1323 steps. Energy=    -446.6128535       time=      19.25
 Minus side of path:                    1581 steps. Energy=    -446.3435652       time=      19.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.6128535 0.70473         -445.9081282 0.43544         -446.3435652  43.524  41.658   2.150 101.407
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1529 steps. Energy=    -448.3541714       time=      19.11
 Minus side of path:                    1300 steps. Energy=    -447.2596231       time=      15.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3541714  1.2422         -447.1119704 0.14765         -447.2596231  37.538  35.239   2.605  83.691
        *NEW* (Placed in 10)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0696 Dev= 0.16% S= 1.84 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.21

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1164 steps. Energy=    -450.5867733       time=      12.56
 Minus side of path:                    1203 steps. Energy=    -450.6150502       time=      13.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733 0.77447         -449.8123041 0.80275         -450.6150502   1.868   1.690 137.846   1.581
        Known (#1)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     52446.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.43    10 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 10_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0866 Dev= 3.78% S= 45.56 time= 31.74
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        202
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 265.12

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1295 steps. Energy=    -449.0408329       time=      16.08
 Minus side of path:                    2476 steps. Energy=    -456.6720202       time=      44.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0408329 0.52128         -448.5195573  8.1525         -456.6720202  73.872  71.008   1.753 124.390
        *NEW* (Placed in 11)                                    Known (#5)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     52600.    
 decide> The unconnected minima in the chain and their distances are:
     2        1.95     8     8       37.47    10 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1866 Dev= 0.39% S= 2.09 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  24.17

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1315 steps. Energy=    -446.6128535       time=      17.81
 Minus side of path:                    1286 steps. Energy=    -446.9206364       time=      17.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.6128535 0.57516         -446.0376940 0.88294         -446.9206364   2.124   1.948  87.223   2.499
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 8_F and 10_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.1055 Dev= 2.76% S= 45.31 time= 31.76
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        235
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 262.24

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1335 steps. Energy=    -447.4585934       time=      14.90
 Minus side of path:                    1450 steps. Energy=    -448.2469250       time=      18.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4585934 0.58504         -446.8735572  1.3734         -448.2469250  42.758  41.029   1.566 139.192
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     65269.    
 decide> The unconnected minima in the chain and their distances are:
     8       40.26     6 
 

 tryconnect> 420-iteration DNEB run for minima 6_S and 8_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1210 Dev= 4.12% S= 50.45 time= 38.06
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):        164
 Converged to TS (number of iterations):        169
 DNEB run yielded 2 true transition state(s) time= 181.94
 isnewts> transition state is the same as number        4 energy=     -445.9081282344
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    2131 steps. Energy=    -450.6150502       time=      37.22
 Minus side of path:                    1315 steps. Energy=    -447.4430427       time=      16.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6150502  3.1757         -447.4393021 0.37406E-02     -447.4430427  44.316  42.027   1.670 130.507
        Known (#7)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1325 steps. Energy=    -446.6128535       time=      17.93
 Minus side of path:                    1613 steps. Energy=    -446.3435652       time=      23.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.6128535 0.70473         -445.9081282 0.43544         -446.3435652  43.524  41.658   2.151 101.351
        Known (#8)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     50129.    
 decide> The unconnected minima in the chain and their distances are:
     8       36.87    14 
 

 tryconnect> 385-iteration DNEB run for minima 8_F and 14_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0580 Dev= 1.51% S= 42.95 time= 32.12
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 146.18
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     51420.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.19    14 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 14_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.2428 Dev= 2.36% S= 43.96 time= 32.14
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        164
 Converged to TS (number of iterations):        187
 DNEB run yielded 2 true transition state(s) time= 198.49
 isnewts> transition state is the same as number        2 energy=     -446.2213519851
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1355 steps. Energy=    -446.9206364       time=      17.47
 Minus side of path:                    2652 steps. Energy=    -456.6720202       time=      48.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9206364 0.69928         -446.2213520  10.451         -456.6720202  65.275  57.802   1.694 128.717
        Known (#2)                                              Known (#5)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1903 steps. Energy=    -450.6150502       time=      33.26
 Minus side of path:                    1285 steps. Energy=    -447.8144406       time=      14.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6150502  2.9157         -447.6993496 0.11509         -447.8144406  43.216  38.915   1.855 117.505
        Known (#7)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     54664.    
 decide> The unconnected minima in the chain and their distances are:
     9       37.95    15 
 

 tryconnect> 385-iteration DNEB run for minima 9_F and 15_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0631 Dev= 2.40% S= 43.00 time= 31.76
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        123
 Converged to TS (number of iterations):         65
 DNEB run yielded 2 true transition state(s) time= 127.36

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1333 steps. Energy=    -446.3435652       time=      15.51
 Minus side of path:                    1343 steps. Energy=    -445.7438586       time=      14.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3435652 0.93652         -445.4070474 0.33681         -445.7438586  19.751  14.585   2.777  78.500
        Known (#9)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1234 steps. Energy=    -451.1544806       time=      13.21
 Minus side of path:                    1254 steps. Energy=    -450.6265665       time=      14.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.1544806 0.97260         -450.1818769 0.44469         -450.6265665   8.747   5.527   8.614  25.309
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     59502.    
 decide> The unconnected minima in the chain and their distances are:
    16       39.04    15 
 

 tryconnect> 385-iteration DNEB run for minima 15_S and 16_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0515 Dev= 1.80% S= 43.10 time= 32.16
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         69
 Converged to TS (number of iterations):        129
 DNEB run yielded 2 true transition state(s) time= 158.80
 isnewts> transition state is the same as number       15 energy=     -450.1818768821
 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:                    1248 steps. Energy=    -450.6265665       time=      15.78
 Minus side of path:                    1267 steps. Energy=    -451.1544806       time=      15.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6265665 0.44469         -450.1818769 0.97260         -451.1544806   8.747   5.527   8.614  25.307
        Known (#18)                                             Known (#17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1818 steps. Energy=    -454.2841047       time=      28.65
 Minus side of path:                    1221 steps. Energy=    -445.7438586       time=      13.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2841047  8.5435         -445.7406433 0.32153E-02     -445.7438586  56.141  55.741   1.745 124.934
        *NEW* (Placed in 19)                                    Known (#16)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     70692.    
 decide> The unconnected minima in the chain and their distances are:
     8       41.35    15 
 

 tryconnect> 420-iteration DNEB run for minima 8_F and 15_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0487 Dev= 3.23% S= 47.71 time= 38.01
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):        158
 Converged to TS (number of iterations):        194
 DNEB run yielded 2 true transition state(s) time= 188.52
 isnewts> transition state is the same as number        4 energy=     -445.9081282342
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1310 steps. Energy=    -446.4214964       time=      14.45
 Minus side of path:                    1731 steps. Energy=    -448.2124450       time=      23.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.4214964 0.17654         -446.2449522  1.9675         -448.2124450  48.602  45.961   1.699 128.331
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     39726.    
 decide> The unconnected minima in the chain and their distances are:
    11       33.40    20    21       13.49    15 
 

 tryconnect> 350-iteration DNEB run for minima 11_F and 20_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0618 Dev= 0.33% S= 37.86 time= 26.09
 Following    1 images are candidates for TS:    8  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 129.61

 tryconnect> 140-iteration DNEB run for minima 15_S and 21_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0390 Dev= 0.01% S= 13.56 time= 4.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  30.01
 isnewts> transition state is the same as number       13 energy=     -447.6993495947
 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:                    1920 steps. Energy=    -450.6150502       time=      29.01
 Minus side of path:                    1269 steps. Energy=    -447.8144406       time=      15.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6150502  2.9157         -447.6993496 0.11509         -447.8144406  43.202  38.902   1.860 117.196
        Known (#7)                                              Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     48018.    
 decide> The unconnected minima in the chain and their distances are:
     8       35.70    20    21       13.60     6 
 

 tryconnect> 350-iteration DNEB run for minima 8_F and 20_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0740 Dev= 1.75% S= 38.13 time= 26.76
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        145
 DNEB run yielded 1 true transition state(s) time=  77.92

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1351 steps. Energy=    -449.1727370       time=      14.99
 Minus side of path:                    1301 steps. Energy=    -448.3337582       time=      15.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1727370  1.1475         -448.0252400 0.30852         -448.3337582  26.697  23.586   2.408  90.523
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 6_S and 21_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0221 Dev= 0.03% S= 13.65 time= 4.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  42.01
 isnewts> transition state is the same as number        3 energy=     -447.2574355915
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1803 steps. Energy=    -450.6150502       time=      23.59
 Minus side of path:                    1259 steps. Energy=    -447.2596231       time=      14.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6150502  3.3576         -447.2574356 0.21875E-02     -447.2596231  37.188  35.339   1.618 134.708
        Known (#7)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 23 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     31247.    
 decide> The unconnected minima in the chain and their distances are:
     8       27.45    23    22       17.83    20    21       13.49    15 
 

 tryconnect> 280-iteration DNEB run for minima 8_F and 23_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.7740 Dev= 0.94% S= 29.61 time= 16.90
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  97.74

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1297 steps. Energy=    -448.4711271       time=      13.89
 Minus side of path:                    1461 steps. Energy=    -450.0508811       time=      16.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4711271 0.41415         -448.0569801  1.9939         -450.0508811  45.595  43.654   1.702 128.106
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 20_U and 22_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0912 Dev= 0.47% S= 18.71 time= 6.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  55.26

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1397 steps. Energy=    -446.4214964       time=      15.71
 Minus side of path:                    1618 steps. Energy=    -449.1441372       time=      19.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.4214964 0.35786         -446.0636414  3.0805         -449.1441372  41.162  23.721   2.274  95.867
        Known (#20)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 15_S and 21_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2036849863E-01
 Double-ended search iterations= 805 RMS= 0.0063 Dev= 7.53% S= 17.57 time= 139.25
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  21.26
 isnewts> transition state is the same as number       13 energy=     -447.6993495910
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 26 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     31711.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.13    23    22       16.41    26    21       13.60     6 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 23_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0664 Dev= 0.84% S= 30.35 time= 16.78
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  89.59
 isnewts> transition state is the same as number       22 energy=     -448.0569800536
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1464 steps. Energy=    -450.0508811       time=      16.52
 Minus side of path:                    1264 steps. Energy=    -448.4711271       time=      13.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0508811  1.9939         -448.0569801 0.41415         -448.4711271  45.596  43.655   1.701 128.135
        Known (#25)                                             Known (#24)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 22_U and 26_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0207 Dev= 0.01% S= 16.46 time= 4.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  28.41

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1264 steps. Energy=    -449.1441372       time=      15.49
 Minus side of path:                    1295 steps. Energy=    -449.1727370       time=      15.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1441372 0.13466         -449.0094761 0.16326         -449.1727370  16.656  16.414   2.053 106.168
        Known (#26)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 6_S and 21_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0081 Dev= 6.90% S= 16.51 time= 138.95
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  31.83
 isnewts> transition state is the same as number        3 energy=     -447.2574355916
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     46326.    
 decide> The unconnected minima in the chain and their distances are:
    11       32.67    22    21       22.55    14 
 

 tryconnect> 315-iteration DNEB run for minima 11_F and 22_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0688 Dev= 1.24% S= 37.16 time= 21.09
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        236
 DNEB run yielded 1 true transition state(s) time= 115.17

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1682 steps. Energy=    -451.3117776       time=      20.42
 Minus side of path:                    1492 steps. Energy=    -448.3337582       time=      17.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3117776  3.7833         -447.5284367 0.80532         -448.3337582  62.957  60.366   1.774 122.895
        *NEW* (Placed in 27)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 14_S and 21_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0293 Dev= 0.03% S= 22.72 time= 9.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  47.00
 isnewts> transition state is the same as number       10 energy=     -447.4393020551
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1295 steps. Energy=    -447.4430427       time=      13.68
 Minus side of path:                    2111 steps. Energy=    -450.6150502       time=      28.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4430427 0.37406E-02     -447.4393021  3.1757         -450.6150502  44.315  42.026   1.676 130.095
        Known (#14)                                             Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 27 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     59222.    
 decide> The unconnected minima in the chain and their distances are:
    11       33.11    26    21       22.55    14 
 

 tryconnect> 315-iteration DNEB run for minima 11_F and 26_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 315 RMS= 0.0820 Dev= 1.73% S= 38.68 time= 21.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  27.90

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1255 steps. Energy=    -449.8078829       time=      13.14
 Minus side of path:                    1298 steps. Energy=    -449.2280306       time=      13.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8078829 0.97291         -448.8349685 0.39306         -449.2280306   2.622   2.512  30.879   7.060
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 14_S and 21_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0086 Dev= 6.06% S= 25.29 time= 138.87
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  23.35
 isnewts> transition state is the same as number       10 energy=     -447.4393020548
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 29 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     72921.    
 decide> The unconnected minima in the chain and their distances are:
    11       10.64    28    29       33.34    23    23       32.61    14 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 28_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1314 Dev= 0.46% S= 11.35 time= 2.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=  39.59

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    2219 steps. Energy=    -451.9960087       time=      30.78
 Minus side of path:                    1424 steps. Energy=    -449.6008982       time=      15.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9960087  2.9467         -449.0493344 0.55156         -449.6008982  65.948  64.070   1.998 109.112
        *NEW* (Placed in 30)                                    *NEW* (Placed in 31)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 23_U and 29_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1002 Dev= 0.55% S= 35.86 time= 26.13
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        243
 DNEB run yielded 1 true transition state(s) time= 136.63

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1280 steps. Energy=    -450.3339612       time=      13.33
 Minus side of path:                    1375 steps. Energy=    -451.3117776       time=      14.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3339612 0.13979         -450.1941708  1.1176         -451.3117776  28.832  27.509   1.794 121.486
        *NEW* (Placed in 32)                                    Known (#27)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 14_S and 23_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0450 Dev= 0.79% S= 35.27 time= 21.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        188
 DNEB run yielded 1 true transition state(s) time= 105.38

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1287 steps. Energy=    -449.6094643       time=      13.51
 Minus side of path:                    2325 steps. Energy=    -455.5223322       time=      32.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6094643  1.6668         -447.9427076  7.5796         -455.5223322  77.926  62.545   1.847 118.003
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 34 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     42282.    
 decide> The unconnected minima in the chain and their distances are:
    11        8.22    31    30        1.40    27    23       34.68     6 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 31_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0399 Dev= 0.02% S= 8.25 time= 1.05
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.68

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1299 steps. Energy=    -449.6008982       time=      13.72
 Minus side of path:                    1278 steps. Energy=    -449.0408329       time=      13.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6008982 0.60193         -448.9989665 0.41866E-01     -449.0408329   9.029   8.223   2.211  98.591
        Known (#31)                                             Known (#11)
 Unconnected minimum 31 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 27_U and 30_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6498 Dev= 0.57% S= 1.55 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=  18.45

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1210 steps. Energy=    -451.3117776       time=      12.53
 Minus side of path:                    1126 steps. Energy=    -451.9960087       time=      11.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3117776 0.34884         -450.9629423  1.0331         -451.9960087   1.682   1.398 174.327   1.251
        Known (#27)                                             Known (#30)
 Unconnected minimum 27 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 6_S and 23_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0522 Dev= 2.14% S= 38.84 time= 26.24
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=  58.39

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1983 steps. Energy=    -451.5986246       time=      25.48
 Minus side of path:                    2155 steps. Energy=    -450.3035338       time=      29.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5986246  4.6447         -446.9539087  3.3496         -450.3035338 100.512  73.955   1.698 128.349
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 36 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     43377.    
 decide> The unconnected minima in the chain and their distances are:
    19       18.74     3     3        6.47    34    33       33.18    15 
 

 tryconnect> 175-iteration DNEB run for minima 3_U and 19_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0602 Dev= 0.51% S= 19.24 time= 6.53
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  19.32

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1188 steps. Energy=    -454.2841047       time=      11.95
 Minus side of path:                    1210 steps. Energy=    -454.9677366       time=      12.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2841047 0.33493         -453.9491767  1.0186         -454.9677366   1.849   1.695 124.581   1.750
        Known (#19)                                             *NEW* (Placed in 37)
 Unconnected minimum 37 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 34_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2298 Dev= 0.23% S= 6.63 time= 1.05
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  23.19

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1149 steps. Energy=    -455.5223322       time=      11.43
 Minus side of path:                    1163 steps. Energy=    -455.9600766       time=      11.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5223322 0.56285         -454.9594820  1.0006         -455.9600766   2.199   1.832  40.409   5.395
        Known (#34)                                             *NEW* (Placed in 38)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 15_S and 33_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0646 Dev= 0.71% S= 36.32 time= 21.21
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 38 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     50035.    
 decide> The unconnected minima in the chain and their distances are:
    23       36.85    10 
 

 tryconnect> 385-iteration DNEB run for minima 10_S and 23_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0449 Dev= 2.35% S= 41.61 time= 31.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  76.77

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1679 steps. Energy=    -450.8152336       time=      19.73
 Minus side of path:                    1311 steps. Energy=    -448.0513598       time=      13.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8152336  2.9602         -447.8550545 0.19631         -448.0513598  27.860  20.665   3.158  69.020
        *NEW* (Placed in 39)                                    *NEW* (Placed in 40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 40 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     53424.    
 decide> The unconnected minima in the chain and their distances are:
    23       37.66    15 
 

 tryconnect> 385-iteration DNEB run for minima 15_S and 23_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0657 Dev= 2.55% S= 42.06 time= 31.72
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        170
 DNEB run yielded 1 true transition state(s) time=  85.11

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1390 steps. Energy=    -447.8144406       time=      15.01
 Minus side of path:                    2460 steps. Energy=    -451.5938014       time=      35.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8144406 0.85992         -446.9545185  4.6393         -451.5938014  77.428  66.525   1.938 112.493
        Known (#15)                                             *NEW* (Placed in 41)
 Unconnected minimum 41 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 41 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      4 missing connections, weight=     33017.    
 decide> The unconnected minima in the chain and their distances are:
    37       18.23     3     3        6.01    38    33       29.19    36    35       12.33    41 
 

 tryconnect> 175-iteration DNEB run for minima 3_U and 37_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0332 Dev= 0.02% S= 18.55 time= 6.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  26.85

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1222 steps. Energy=    -454.9677366       time=      12.50
 Minus side of path:                    1295 steps. Energy=    -455.5612176       time=      13.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9677366 0.34393         -454.6238064 0.93741         -455.5612176  20.796  18.235   5.643  38.629
        Known (#37)                                             Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 38_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.5782 Dev= 0.04% S= 6.13 time= 1.05
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  23.97

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1226 steps. Energy=    -455.5612176       time=      12.50
 Minus side of path:                    1203 steps. Energy=    -455.9600766       time=      12.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5612176 0.44753         -455.1136874 0.84639         -455.9600766   6.943   6.011   5.373  40.576
        Known (#3)                                              Known (#38)
 Unconnected minimum 38 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 33_F and 36_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0339 Dev= 0.17% S= 29.93 time= 16.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=  29.59

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1344 steps. Energy=    -450.1478792       time=      14.26
 Minus side of path:                    1262 steps. Energy=    -449.6094643       time=      13.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1478792  1.1567         -448.9911459 0.61832         -449.6094643  28.685  22.449   3.568  61.106
        *NEW* (Placed in 42)                                    Known (#33)
 Unconnected minimum 42 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 35_U and 41_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0783 Dev= 0.03% S= 12.39 time= 2.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  26.64

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                    1265 steps. Energy=    -451.5986246       time=      13.07
 Minus side of path:                    1232 steps. Energy=    -451.5938014       time=      12.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5986246 0.33886         -451.2597613 0.33404         -451.5938014  15.622  12.333   5.305  41.090
        Known (#35)                                             Known (#41)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 42 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     4414.2    
 decide> The unconnected minima in the chain and their distances are:
    42       16.40    36 
 

 tryconnect> 140-iteration DNEB run for minima 36_S and 42_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1917 Dev= 0.02% S= 16.45 time= 4.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  29.06

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                    1377 steps. Energy=    -450.1478792       time=      14.74
 Minus side of path:                    1274 steps. Energy=    -450.3035338       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1478792 0.40581         -449.7420665 0.56147         -450.3035338  18.821  16.405   1.871 116.524
        Known (#42)                                             Known (#36)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -450.5867733 0.77447        -449.8123041 0.80275        -450.6150502   1.868   1.690 137.846   1.581
  13     -450.6150502  2.9157        -447.6993496 0.11509        -447.8144406  43.216  38.915   1.855 117.505
  38     -447.8144406 0.85992        -446.9545185  4.6393        -451.5938014  77.428  66.525   1.938 112.493
  42     -451.5938014 0.33404        -451.2597613 0.33886        -451.5986246  15.622  12.333   5.305  41.090
  34     -451.5986246  4.6447        -446.9539087  3.3496        -450.3035338 100.512  73.955   1.698 128.349
  43     -450.3035338 0.56147        -449.7420665 0.40581        -450.1478792  18.821  16.405   1.871 116.524
  41     -450.1478792  1.1567        -448.9911459 0.61832        -449.6094643  28.685  22.449   3.568  61.106
  31     -449.6094643  1.6668        -447.9427076  7.5796        -455.5223322  77.926  62.545   1.847 118.003
  36     -455.5223322 0.56285        -454.9594820  1.0006        -455.9600766   2.199   1.832  40.409   5.395
  40     -455.9600766 0.84639        -455.1136874 0.44753        -455.5612176   6.943   6.011   5.373  40.576
  39     -455.5612176 0.93741        -454.6238064 0.34393        -454.9677366  20.796  18.235   5.643  38.629
  35     -454.9677366  1.0186        -453.9491767 0.33493        -454.2841047   1.849   1.695 124.581   1.750
  17     -454.2841047  8.5435        -445.7406433 0.32153E-02    -445.7438586  56.141  55.741   1.745 124.934
  14     -445.7438586 0.33681        -445.4070474 0.93652        -446.3435652  19.751  14.585   2.777  78.500
   4     -446.3435652 0.43544        -445.9081282 0.70473        -446.6128535  43.524  41.658   2.150 101.407
   8     -446.6128535 0.57516        -446.0376940 0.88294        -446.9206364   2.124   1.948  87.223   2.499

 Number of TS in the path       =     16
 Number of cycles               =     24

 Elapsed time=                              6680.77
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            378548 time=        2835.92 %= 42.4
 OPTIM> # of energy+gradient+Hessian calls=      6477 time=        1866.80 %= 27.9
