
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/24/2012 at 18:53:46
  [-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


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5726244     RMS force=    0.9655337902E-06
 OPTIM> Final energy  =    -451.7697439     RMS force=    0.9969703124E-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=    0.27017E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.65     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 665 RMS= 0.0513 Dev= 5.12% S= 88.90 time= 96.03
 Following    2 images are candidates for TS:    8   14  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         97
 DNEB run yielded 2 true transition state(s) time= 114.67

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1351 steps. Energy=    -452.4517835       time=      18.80
 Minus side of path:                    1575 steps. Energy=    -451.5702578       time=      21.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4517835  4.3362         -448.1155337  3.4547         -451.5702578  41.786  31.944   6.036  36.115
        *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:                    1353 steps. Energy=    -452.9616497       time=      16.80
 Minus side of path:                    1355 steps. Energy=    -451.7697439       time=      15.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  1.4654         -451.4962615 0.27348         -451.7697439  32.033  30.000   1.655 131.749
        *NEW* (Placed in 5)                                     Known (#2)
 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      3 steps with      2 missing connections, weight=    0.14094E+06
 decide> The unconnected minima in the chain and their distances are:
     2       14.30     4     3       51.68     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5180 Dev= 1.07% S= 31.35 time= 4.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  80.95
 isnewts> transition state is the same as number        2 energy=     -451.4962615158
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1328 steps. Energy=    -452.9616497       time=      14.41
 Minus side of path:                    1355 steps. Energy=    -451.7697439       time=      14.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  1.4654         -451.4962615 0.27348         -451.7697439  32.033  30.000   1.655 131.741
        Known (#5)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 525-iteration DNEB run for minima 1_S and 3_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 525 RMS= 0.0454 Dev= 5.69% S= 66.28 time= 59.64
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  33.16
 isnewts> transition state is the same as number        1 energy=     -448.1155336762
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1595 steps. Energy=    -451.5702578       time=      20.34
 Minus side of path:                    1343 steps. Energy=    -452.4517835       time=      15.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5702578  3.4547         -448.1155337  4.3362         -452.4517835  41.788  31.946   6.033  36.136
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.22595E+06
 decide> The unconnected minima in the chain and their distances are:
     2       14.30     4     4       60.38     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0614 Dev= 4.19% S= 42.99 time= 140.40
 Following    2 images are candidates for TS:   10   17  
 Converged to TS (number of iterations):        143
 Converged to TS (number of iterations):         88
 DNEB run yielded 2 true transition state(s) time= 134.91

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1347 steps. Energy=    -454.1019136       time=      15.87
 Minus side of path:                    1468 steps. Energy=    -453.2259183       time=      19.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1019136  2.1185         -451.9834526  1.2425         -453.2259183  45.897  44.727   1.630 133.760
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1463 steps. Energy=    -454.1019136       time=      19.67
 Minus side of path:                    1302 steps. Energy=    -451.9386966       time=      16.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1019136  4.7454         -449.3564730  2.5822         -451.9386966  40.568  26.628   6.475  33.666
        Known (#6)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 630-iteration DNEB run for minima 1_S and 4_U using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2138692356E-01
 Double-ended search iterations= 630 RMS= 0.0205 Dev= 2.09% S= 66.02 time= 85.44
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  25.21

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1425 steps. Energy=    -450.5726244       time=      15.97
 Minus side of path:                    1551 steps. Energy=    -451.6665611       time=      18.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5726244 0.54267         -450.0299583  1.6366         -451.6665611  55.442  53.351   2.209  98.667
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     11935.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.85     9 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 9_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3046 Dev= 1.29% S= 41.17 time= 9.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  77.29
 isnewts> transition state is the same as number        5 energy=     -451.9834525643
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1340 steps. Energy=    -454.1019136       time=      16.89
 Minus side of path:                    1466 steps. Energy=    -453.2259183       time=      19.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1019136  2.1185         -451.9834526  1.2425         -453.2259183  45.896  44.727   1.630 133.712
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     23870.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.85     9 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 9_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0446 Dev= 4.79% S= 54.42 time= 141.11
 Following    2 images are candidates for TS:    6   17  
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  78.84

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    2146 steps. Energy=    -454.2765519       time=      29.40
 Minus side of path:                    1638 steps. Energy=    -452.5701533       time=      19.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2765519  4.2291         -450.0474961  2.5227         -452.5701533 107.958  34.647   3.565  61.149
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1345 steps. Energy=    -452.1913539       time=      14.45
 Minus side of path:                    1422 steps. Energy=    -451.6665611       time=      15.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1913539  4.1209         -448.0704671  3.5961         -451.6665611  30.088  25.157   8.984  24.265
        *NEW* (Placed in 12)                                    Known (#9)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     17106.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.77    12 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 12_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2253 Dev= 2.11% S= 29.83 time= 13.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  43.83

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1490 steps. Energy=    -452.9616497       time=      18.28
 Minus side of path:                    2198 steps. Energy=    -454.2765519       time=      33.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  2.9416         -450.0200165  4.2565         -454.2765519  92.258  83.455   2.325  93.771
        Known (#5)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     31237.    
 decide> The unconnected minima in the chain and their distances are:
     5       16.10     8     6       30.02    12 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3850 Dev= 1.12% S= 31.49 time= 4.40
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 121.94

 tryconnect> 315-iteration DNEB run for minima 6_U and 12_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 315 RMS= 0.2244 Dev= 1.73% S= 36.38 time= 21.58
 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= 125.14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     34211.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.77    12 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0384 Dev= 4.79% S= 38.19 time= 140.62
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  33.35
 isnewts> transition state is the same as number       11 energy=     -450.0200165320
 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:                    1507 steps. Energy=    -452.9616497       time=      20.33
 Minus side of path:                    2190 steps. Energy=    -454.2765519       time=      33.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  2.9416         -450.0200165  4.2565         -454.2765519  92.257  83.452   2.325  93.778
        Known (#5)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     35721.    
 decide> The unconnected minima in the chain and their distances are:
     5       16.10     8     8       30.14    12 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 8_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 805 RMS= 0.0557 Dev= 4.62% S= 56.76 time= 137.76
 Following    2 images are candidates for TS:   10   20  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=  58.97
 isnewts> transition state is the same as number        6 energy=     -449.3564729835
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1498 steps. Energy=    -454.1019136       time=      16.59
 Minus side of path:                    1606 steps. Energy=    -452.9616497       time=      18.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1019136  6.0452         -448.0566714  4.9050         -452.9616497  57.476  27.776   5.350  40.750
        Known (#6)                                              Known (#5)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1474 steps. Energy=    -454.1019136       time=      17.36
 Minus side of path:                    1292 steps. Energy=    -451.9386966       time=      14.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1019136  4.7454         -449.3564730  2.5822         -451.9386966  40.567  26.629   6.475  33.665
        Known (#6)                                              Known (#8)
 Alternative path found between members of the F set.

 tryconnect> 315-iteration DNEB run for minima 8_F and 12_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0487 Dev= 0.79% S= 33.04 time= 21.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=  41.26
 isnewts> transition state is the same as number       10 energy=     -448.0704671040
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1340 steps. Energy=    -452.1913539       time=      15.18
 Minus side of path:                    1427 steps. Energy=    -451.6665611       time=      17.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1913539  4.1209         -448.0704671  3.5961         -451.6665611  30.088  25.157   8.982  24.270
        Known (#12)                                             Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     31375.    
 decide> The unconnected minima in the chain and their distances are:
     8       30.31     3     4       15.25     9 
 

 tryconnect> 315-iteration DNEB run for minima 3_U and 8_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0526 Dev= 0.60% S= 33.27 time= 21.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=  47.93

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1342 steps. Energy=    -452.4517835       time=      16.55
 Minus side of path:                    1336 steps. Energy=    -452.3730633       time=      14.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4517835 0.34693         -452.1048521 0.26821         -452.3730633  23.129  17.781   2.008 108.548
        Known (#3)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 9_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0338 Dev= 0.02% S= 15.27 time= 4.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  28.25

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1309 steps. Energy=    -451.5702578       time=      13.81
 Minus side of path:                    1324 steps. Energy=    -451.6665611       time=      14.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5702578 0.21640E-01     -451.5486178 0.11794         -451.6665611  15.388  15.245   1.996 109.219
        Known (#4)                                              Known (#9)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     14264.    
 decide> The unconnected minima in the chain and their distances are:
     8       24.25    13 
 

 tryconnect> 245-iteration DNEB run for minima 8_F and 13_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0341 Dev= 0.25% S= 26.77 time= 13.16
 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= 164.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     15559.    
 decide> The unconnected minima in the chain and their distances are:
     6       24.96    13 
 

 tryconnect> 245-iteration DNEB run for minima 6_F and 13_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.4283 Dev= 0.73% S= 29.19 time= 13.06
 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= 134.95
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     28529.    
 decide> The unconnected minima in the chain and their distances are:
     8       24.25    13 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 13_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 805 RMS= 0.0483 Dev= 3.53% S= 35.26 time= 137.23
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 134.97
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     29256.    
 decide> The unconnected minima in the chain and their distances are:
     8       30.81     4 
 

 tryconnect> 315-iteration DNEB run for minima 4_S and 8_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0747 Dev= 0.18% S= 31.21 time= 21.39
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  25.46

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1379 steps. Energy=    -451.5702578       time=      14.76
 Minus side of path:                    1325 steps. Energy=    -451.9386966       time=      13.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5702578 0.40155         -451.1687103 0.76999         -451.9386966  31.779  30.815   1.511 144.280
        Known (#4)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -450.5726244 0.54267        -450.0299583  1.6366        -451.6665611  55.442  53.351   2.209  98.667
  17     -451.6665611 0.11794        -451.5486178 0.21640E-01    -451.5702578  15.388  15.245   1.996 109.219
  18     -451.5702578 0.40155        -451.1687103 0.76999        -451.9386966  31.779  30.815   1.511 144.280
   6     -451.9386966  2.5822        -449.3564730  4.7454        -454.1019136  40.568  26.628   6.475  33.666
  13     -454.1019136  6.0452        -448.0566714  4.9050        -452.9616497  57.476  27.776   5.350  40.750
   2     -452.9616497  1.4654        -451.4962615 0.27348        -451.7697439  32.033  30.000   1.655 131.749

 Number of TS in the path       =      6
 Number of cycles               =     14

 Elapsed time=                              3245.89
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            234460 time=        1744.53 %= 53.7
 OPTIM> # of energy+gradient+Hessian calls=      2466 time=         704.10 %= 21.7
