
 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 21:23:46
  [-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=    -442.2167612     RMS force=    0.9482654627E-06
 OPTIM> Final energy  =    -452.7143081     RMS force=    0.8726195807E-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=    0.14275E+07
 decide> The unconnected minima in the chain and their distances are:
     2      112.60     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.3283 Dev= 0.91% S= 141.13 time= 139.10
 Following    4 images are candidates for TS:    9   12   14   18  
 Converged to TS (number of iterations):        139
 Converged to TS (number of iterations):        199
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         53
 DNEB run yielded 3 true transition state(s) time= 395.25

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1276 steps. Energy=    -444.4599364       time=      16.96
 Minus side of path:                    1641 steps. Energy=    -446.3637645       time=      24.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.4599364  3.5048         -440.9551068  5.4087         -446.3637645  31.918  25.269   2.773  78.605
check_chirality> ERROR -- inverted chiral carbon detected in residue      6
check_chirality> ERROR -- inverted chiral carbon detected in residue      6
 connect> Chirality inversion detected in at least one of the carbon centres, rejecting

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    2577 steps. Energy=    -446.9930847       time=      46.78
 Minus side of path:                    1211 steps. Energy=    -438.7738370       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9930847  8.4513         -438.5417712 0.23207         -438.7738370  74.332  72.491   1.903 114.574
check_chirality> ERROR -- inverted chiral carbon detected in residue      6
check_chirality> ERROR -- inverted chiral carbon detected in residue      6
 connect> Chirality inversion detected in at least one of the carbon centres, rejecting

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1232 steps. Energy=    -448.8875026       time=      14.86
 Minus side of path:                    1270 steps. Energy=    -449.5727694       time=      15.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8875026 0.55351         -448.3339947  1.2388         -449.5727694   6.759   6.397   4.736  46.032
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.96487E+06
 decide> The unconnected minima in the chain and their distances are:
     2       29.41     3     4       97.94     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0570 Dev= 1.06% S= 31.23 time= 16.86
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  87.60

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1279 steps. Energy=    -451.9451554       time=      14.51
 Minus side of path:                    1589 steps. Energy=    -453.1233299       time=      21.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9451554 0.10382         -451.8413379  1.2820         -453.1233299  23.317  21.020   2.324  93.808
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 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 #1)  ...
 lbfgs> Cold fusion diagnosed - step discarded, energy, limit=    -4723891.860        -1000000.000    
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 155 RMS= 4473822930411.4010 Dev= 6.33% S= 103.01 time= 13.08
 Following    3 images are candidates for TS:   10   13   15  
 Converged to TS (number of iterations):        179
 Converged to TS (number of iterations):        156
 Converged to TS (number of iterations):         95
 DNEB run yielded 3 true transition state(s) time= 357.58
 tryconnect> Transition state with energy     -390.5172768     ignored

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1266 steps. Energy=    -451.6772477       time=      13.54
 Minus side of path:                    1262 steps. Energy=    -455.2288604       time=      13.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6772477  1.6987         -449.9785143  5.2503         -455.2288604  29.937  26.146  14.136  15.421
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1308 steps. Energy=    -447.8802851       time=      14.28
 Minus side of path:                    1307 steps. Energy=    -447.3690959       time=      14.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8802851  2.6356         -445.2447035  2.1244         -447.3690959   9.750   6.970  36.773   5.928
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=    0.52638E+06
 decide> The unconnected minima in the chain and their distances are:
     2       30.64     4     4       31.15     9    10       77.61     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 4_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2898 Dev= 0.55% S= 32.92 time= 21.23
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  67.28

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1259 steps. Energy=    -452.7082793       time=      14.20
 Minus side of path:                    1261 steps. Energy=    -452.0969764       time=      13.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7082793  2.1921         -450.5162080  1.5808         -452.0969764  23.172  19.455   4.353  50.082
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 4_U and 9_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0352 Dev= 0.40% S= 32.30 time= 21.65
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  28.55

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1282 steps. Energy=    -448.0627555       time=      17.32
 Minus side of path:                    1369 steps. Energy=    -448.6957343       time=      16.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0627555 0.54247         -447.5202875  1.1754         -448.6957343  12.207  11.753   2.126 102.520
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 10_U using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0772 Dev= 3.70% S= 99.38 time= 142.09
 Following    3 images are candidates for TS:    5    7   13  
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):        175
 DNEB run yielded 3 true transition state(s) time= 220.12

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1302 steps. Energy=    -446.2772633       time=      16.26
 Minus side of path:                    1292 steps. Energy=    -445.1424368       time=      16.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.2772633  3.1215         -443.1557618  1.9867         -445.1424368   7.236   6.618  32.493   6.709
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1328 steps. Energy=    -446.3508662       time=      17.56
 Minus side of path:                    1301 steps. Energy=    -444.4641555       time=      17.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3508662  4.3243         -442.0265371  2.4376         -444.4641555  32.129  26.083  14.454  15.083
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1317 steps. Energy=    -449.4584436       time=      17.42
 Minus side of path:                    1372 steps. Energy=    -451.3724272       time=      16.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4584436 0.38916         -449.0692794  2.3031         -451.3724272  26.518  14.115   2.642  82.520
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 20 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      6 missing connections, weight=    0.35124E+06
 decide> The unconnected minima in the chain and their distances are:
     2       11.82    11    12       23.39     4     4       17.35    13    14       18.14     9    10       35.36    19    19       65.53     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4414 Dev= 0.23% S= 11.98 time= 2.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  21.48

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1193 steps. Energy=    -453.1669561       time=      12.50
 Minus side of path:                    1136 steps. Energy=    -452.7143081       time=      11.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1669561  1.0647         -452.1022690 0.61204         -452.7143081   1.746   1.594 179.462   1.215
        *NEW* (Placed in 21)                                    Known (#2)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 4_U and 12_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0465 Dev= 0.25% S= 23.82 time= 12.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=  38.81

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1235 steps. Energy=    -449.5727694       time=      13.13
 Minus side of path:                    1290 steps. Energy=    -449.7287647       time=      13.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5727694 0.64598E-02     -449.5663096 0.16246         -449.7287647   9.468   9.443   4.634  47.039
        Known (#4)                                              *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 4_U and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0363 Dev= 0.13% S= 17.57 time= 6.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  23.59
 isnewts> transition state is the same as number        8 energy=     -447.5202875346
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1372 steps. Energy=    -448.6957343       time=      15.12
 Minus side of path:                    1288 steps. Energy=    -448.0627555       time=      14.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6957343  1.1754         -447.5202875 0.54247         -448.0627555  12.207  11.753   2.127 102.516
        Known (#14)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 9_U and 14_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0784 Dev= 0.06% S= 18.28 time= 6.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  25.88

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1260 steps. Energy=    -448.3194241       time=      14.39
 Minus side of path:                    1293 steps. Energy=    -447.8802851       time=      13.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3194241  1.0836         -447.2357850 0.64450         -447.8802851   8.457   7.565   4.464  48.840
        *NEW* (Placed in 23)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 10_U and 19_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0333 Dev= 0.37% S= 37.67 time= 26.39
 Following    3 images are candidates for TS:    1    4    7  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):         86
 DNEB run yielded 3 true transition state(s) time= 152.75

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1275 steps. Energy=    -447.3690959       time=      14.95
 Minus side of path:                    1391 steps. Energy=    -448.0333297       time=      18.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.3690959 0.23735E-01     -447.3453605 0.68797         -448.0333297  29.998  29.348   2.405  90.659
        Known (#10)                                             *NEW* (Placed in 24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1287 steps. Energy=    -448.4028904       time=      17.29
 Minus side of path:                    1399 steps. Energy=    -449.0876234       time=      18.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4028904 0.20693E-01     -448.3821969 0.70543         -449.0876234  30.017  29.409   2.422  90.020
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1315 steps. Energy=    -449.4584436       time=      17.06
 Minus side of path:                    1262 steps. Energy=    -449.0876234       time=      15.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4584436 0.38330         -449.0751415 0.12482E-01     -449.0876234  16.355  14.726   1.765 123.502
        Known (#19)                                             Known (#26)
 Connection established between members of the U set.

 tryconnect> 665-iteration DNEB run for minima 1_S and 19_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 665 RMS= 0.0721 Dev= 4.69% S= 89.79 time= 95.68
 Following    4 images are candidates for TS:    4    7    9   18  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         47
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 404.29

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1271 steps. Energy=    -445.4178508       time=      13.89
 Minus side of path:                    1333 steps. Energy=    -450.1555145       time=      14.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4178508  1.8299         -443.5879536  6.5676         -450.1555145  27.528  23.208  14.091  15.471
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1248 steps. Energy=    -451.3724272       time=      14.77
 Minus side of path:                    1261 steps. Energy=    -450.1555145       time=      16.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3724272  3.1799         -448.1924947  1.9630         -450.1555145   7.140   6.590  33.238   6.559
        Known (#20)                                             Known (#28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 28 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      7 missing connections, weight=    0.30371E+06
 decide> The unconnected minima in the chain and their distances are:
    21       11.65    11    12       20.76    22     3       17.65    13    14       15.45    23    10        1.28    25    19       61.78    18    18       36.40     1 
 

 tryconnect> 105-iteration DNEB run for minima 11_U and 21_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0940 Dev= 0.02% S= 11.73 time= 2.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  35.00

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1296 steps. Energy=    -452.9412132       time=      14.02
 Minus side of path:                    1204 steps. Energy=    -452.7082793       time=      12.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9412132 0.36538         -452.5758359 0.13244         -452.7082793  19.824  18.390   1.591 137.060
        *NEW* (Placed in 29)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 12_U and 22_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1978 Dev= 0.10% S= 21.04 time= 9.43
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=  30.86

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1240 steps. Energy=    -449.7287647       time=      12.95
 Minus side of path:                    1303 steps. Energy=    -452.0969764       time=      14.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7287647 0.28161E-02     -449.7259487  2.3710         -452.0969764  21.438  20.770   2.457  88.713
        Known (#22)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 3_U and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0278 Dev= 0.04% S= 17.77 time= 6.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  40.11

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1257 steps. Energy=    -448.0547993       time=      13.76
 Minus side of path:                    1252 steps. Energy=    -448.8875026       time=      13.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0547993 0.39292E-01     -448.0155075 0.87200         -448.8875026  15.276  14.917   3.977  54.819
        *NEW* (Placed in 30)                                    Known (#3)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 14_U and 23_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0209 Dev= 0.01% S= 15.48 time= 4.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  39.54

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1286 steps. Energy=    -448.6957343       time=      13.99
 Minus side of path:                    1274 steps. Energy=    -448.3194241       time=      13.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6957343 0.40243         -448.2933036 0.26121E-01     -448.3194241  15.818  15.449   2.009 108.508
        Known (#14)                                             Known (#23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 25_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0926 Dev= 0.65% S= 1.38 time= 1.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.48

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1261 steps. Energy=    -447.3690959       time=      13.41
 Minus side of path:                    1250 steps. Energy=    -448.4028904       time=      13.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.3690959 0.66963E-01     -447.3021326  1.1008         -448.4028904   1.386   1.283 139.751   1.560
        Known (#10)                                             Known (#25)
 Connection established between members of the U set.

 tryconnect> 630-iteration DNEB run for minima 18_U and 19_U using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 630 RMS= 0.1817 Dev= 1.71% S= 78.55 time= 83.57
 Following    3 images are candidates for TS:    1    4   18  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):        199
 Converged to TS (number of iterations):         61
 DNEB run yielded 3 true transition state(s) time= 187.10
 isnewts> transition state is the same as number       11 energy=     -449.0692793570
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1351 steps. Energy=    -444.4641555       time=      14.56
 Minus side of path:                    1403 steps. Energy=    -445.9930908       time=      15.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.4641555 0.25943         -444.2047300  1.7884         -445.9930908  36.133  13.794   2.723  80.047
        Known (#18)                                             *NEW* (Placed in 31)
 Connection established between members of the U set.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1268 steps. Energy=    -445.9930908       time=      13.31
 Minus side of path:                    1460 steps. Energy=    -449.0910987       time=      16.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.9930908 0.32518         -445.6679083  3.4232         -449.0910987  53.335  51.164   1.520 143.417
        Known (#31)                                             *NEW* (Placed in 32)
 Connection established between members of the U set.

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1322 steps. Energy=    -449.4584436       time=      14.46
 Minus side of path:                    1302 steps. Energy=    -450.5764605       time=      14.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4584436 0.38916         -449.0692794  1.5072         -450.5764605  22.708  12.929   3.268  66.712
        Known (#19)                                             *NEW* (Placed in 33)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 18_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0974 Dev= 1.82% S= 39.96 time= 26.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  31.23

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1271 steps. Energy=    -444.1747767       time=      13.58
 Minus side of path:                    1248 steps. Energy=    -443.0573648       time=      12.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.1747767  3.1153         -441.0594369  1.9979         -443.0573648   7.018   6.431  35.084   6.214
        *NEW* (Placed in 34)                                    *NEW* (Placed in 35)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 35 minima and 29 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      5 missing connections, weight=    0.14063E+06
 decide> The unconnected minima in the chain and their distances are:
    21       11.65    11    29       19.78     5     6       44.57    32    18       33.89    34    35       13.19     1 
 

 tryconnect> 805-iteration DNEB run for minima 11_U and 21_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 805 RMS= 0.0055 Dev= 5.05% S= 15.44 time= 138.04
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  22.96
 isnewts> transition state is the same as number       21 energy=     -452.5758359202
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1302 steps. Energy=    -452.9412132       time=      14.40
 Minus side of path:                    1201 steps. Energy=    -452.7082793       time=      12.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9412132 0.36538         -452.5758359 0.13244         -452.7082793  19.824  18.391   1.591 137.049
        Known (#29)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 29_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0722 Dev= 0.12% S= 19.99 time= 6.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  43.85

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1327 steps. Energy=    -453.0619200       time=      14.88
 Minus side of path:                    1267 steps. Energy=    -451.9451554       time=      13.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0619200  1.1676         -451.8942978 0.50858E-01     -451.9451554  17.229  15.933   2.331  93.517
        *NEW* (Placed in 36)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 6_U and 32_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 455 RMS= 0.0582 Dev= 5.09% S= 51.61 time= 44.44
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         43
 DNEB run yielded 2 true transition state(s) time=  65.60

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1266 steps. Energy=    -453.8473017       time=      13.12
 Minus side of path:                    1335 steps. Energy=    -452.8125449       time=      14.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8473017  3.1172         -450.7301496  2.0824         -452.8125449  15.025  13.559   3.220  67.692
        *NEW* (Placed in 37)                                    *NEW* (Placed in 38)
 Connection established between members of the U set.

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1295 steps. Energy=    -449.2814867       time=      13.56
 Minus side of path:                    1303 steps. Energy=    -453.1553594       time=      13.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2814867  1.6387         -447.6428112  5.5125         -453.1553594  30.053  26.578  13.903  15.680
        *NEW* (Placed in 39)                                    *NEW* (Placed in 40)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 18_U and 34_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0430 Dev= 0.87% S= 35.44 time= 26.40
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.65

 tryconnect> 105-iteration DNEB run for minima 1_S and 35_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0384 Dev= 0.02% S= 13.24 time= 2.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  23.75

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1298 steps. Energy=    -442.2167612       time=      14.08
 Minus side of path:                    1293 steps. Energy=    -443.0573648       time=      14.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.2167612 0.27043         -441.9463340  1.1110         -443.0573648  13.400  13.190   3.428  63.600
        Known (#1)                                              Known (#35)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 40 minima and 34 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     87942.    
 decide> The unconnected minima in the chain and their distances are:
    21       22.43    38    37       25.71    40    39       26.48    32    18       34.51    35 
 

 tryconnect> 210-iteration DNEB run for minima 21_F and 38_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0652 Dev= 0.57% S= 22.85 time= 9.42
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  74.15

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1231 steps. Energy=    -452.9412132       time=      13.20
 Minus side of path:                    1473 steps. Energy=    -453.1669561       time=      16.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9412132 0.83037E-01     -452.8581761 0.30878         -453.1669561  20.805  18.540   2.069 105.363
        Known (#29)                                             Known (#21)
 Unconnected minimum 29 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 37_U and 40_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0632 Dev= 0.14% S= 26.54 time= 12.86
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  44.79

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1373 steps. Energy=    -453.1553594       time=      14.89
 Minus side of path:                    1489 steps. Energy=    -453.8473017       time=      16.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1553594  1.1787         -451.9766898  1.8706         -453.8473017  40.693  25.778   1.950 111.771
        Known (#40)                                             Known (#37)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 32_U and 39_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0433 Dev= 0.12% S= 26.80 time= 12.84
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  31.76

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1349 steps. Energy=    -449.2814867       time=      14.44
 Minus side of path:                    1246 steps. Energy=    -449.0910987       time=      12.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2814867 0.58947         -448.6920211 0.39908         -449.0910987  27.980  26.495   1.775 122.851
        Known (#39)                                             Known (#32)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 18_U and 35_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0418 Dev= 1.52% S= 37.47 time= 26.40
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  25.52
 isnewts> transition state is the same as number       29 energy=     -441.0594369062
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 38 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1249 steps. Energy=    -444.1747767       time=      13.10
 Minus side of path:                    1268 steps. Energy=    -443.0573648       time=      13.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.1747767  3.1153         -441.0594369  1.9979         -443.0573648   7.018   6.431  35.084   6.214
        Known (#34)                                             Known (#35)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 40 minima and 38 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     83427.    
 decide> The unconnected minima in the chain and their distances are:
    29       20.70    38    17       42.09     1 
 

 tryconnect> 210-iteration DNEB run for minima 29_F and 38_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1057 Dev= 0.38% S= 21.14 time= 9.45
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  59.42

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1252 steps. Energy=    -452.2660302       time=      12.91
 Minus side of path:                    1223 steps. Energy=    -452.2898210       time=      12.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2660302 0.48683E-01     -452.2173470 0.72474E-01     -452.2898210   9.158   8.675   5.956  36.600
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 17_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 420 RMS= 0.0808 Dev= 2.05% S= 50.09 time= 37.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  29.88
 isnewts> transition state is the same as number       29 energy=     -441.0594369062
 tryconnect> Will not repeat search for TS      1 same as TS     29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 42 minima and 39 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     84759.    
 decide> The unconnected minima in the chain and their distances are:
     2       15.34    42    41       14.94    38    18       33.89    34 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 42_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0309 Dev= 0.03% S= 15.39 time= 4.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=  40.77

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1201 steps. Energy=    -452.2898210       time=      12.39
 Minus side of path:                    1249 steps. Energy=    -452.4704859       time=      13.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2898210 0.96601E-01     -452.1932203 0.27727         -452.4704859  17.635  17.107   1.621 134.477
        Known (#42)                                             *NEW* (Placed in 43)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 38_U and 41_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0360 Dev= 0.02% S= 14.99 time= 4.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  30.46

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1245 steps. Energy=    -452.8125449       time=      12.90
 Minus side of path:                    1249 steps. Energy=    -452.2660302       time=      13.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8125449 0.62970         -452.1828459 0.83184E-01     -452.2660302  15.496  14.942   4.059  53.707
        Known (#38)                                             Known (#41)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 18_U and 34_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0206 Dev= 5.13% S= 38.92 time= 139.55
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.82

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                    1302 steps. Energy=    -444.1747767       time=      14.00
 Minus side of path:                    1513 steps. Energy=    -444.4641555       time=      17.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.1747767 0.19720         -443.9775719 0.48658         -444.4641555  37.367  34.014   2.082 104.719
        Known (#34)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 43 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     5.3012    
 decide> The unconnected minima in the chain and their distances are:
    29        1.74    43 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 43_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0460 Dev= 0.47% S= 1.88 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.41

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                    1250 steps. Energy=    -452.9412132       time=      13.10
 Minus side of path:                    1215 steps. Energy=    -452.4704859       time=      12.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9412132  1.0839         -451.8572827 0.61320         -452.4704859   2.007   1.744 139.346   1.564
        Known (#29)                                             Known (#43)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  34     -442.2167612 0.27043        -441.9463340  1.1110        -443.0573648  13.400  13.190   3.428  63.600
  29     -443.0573648  1.9979        -441.0594369  3.1153        -444.1747767   7.018   6.431  35.084   6.214
  42     -444.1747767 0.19720        -443.9775719 0.48658        -444.4641555  37.367  34.014   2.082 104.719
  26     -444.4641555 0.25943        -444.2047300  1.7884        -445.9930908  36.133  13.794   2.723  80.047
  27     -445.9930908 0.32518        -445.6679083  3.4232        -449.0910987  53.335  51.164   1.520 143.417
  37     -449.0910987 0.39908        -448.6920211 0.58947        -449.2814867  27.980  26.495   1.775 122.851
  33     -449.2814867  1.6387        -447.6428112  5.5125        -453.1553594  30.053  26.578  13.903  15.680
  36     -453.1553594  1.1787        -451.9766898  1.8706        -453.8473017  40.693  25.778   1.950 111.771
  32     -453.8473017  3.1172        -450.7301496  2.0824        -452.8125449  15.025  13.559   3.220  67.692
  41     -452.8125449 0.62970        -452.1828459 0.83184E-01    -452.2660302  15.496  14.942   4.059  53.707
  39     -452.2660302 0.48683E-01    -452.2173470 0.72474E-01    -452.2898210   9.158   8.675   5.956  36.600
  40     -452.2898210 0.96601E-01    -452.1932203 0.27727        -452.4704859  17.635  17.107   1.621 134.477
  43     -452.4704859 0.61320        -451.8572827  1.0839        -452.9412132   2.007   1.744 139.346   1.564
  35     -452.9412132 0.83037E-01    -452.8581761 0.30878        -453.1669561  20.805  18.540   2.069 105.363
  12     -453.1669561  1.0647        -452.1022690 0.61204        -452.7143081   1.746   1.594 179.462   1.215

 Number of TS in the path       =     15
 Number of cycles               =     10

 Elapsed time=                              5281.18
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            340110 time=        2560.84 %= 48.5
 OPTIM> # of energy+gradient+Hessian calls=      4232 time=        1231.14 %= 23.3
