
 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 05/28/2012 at 09:34:54
  [-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 = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -529.0629643     RMS force=    0.9039884495E-06
 OPTIM> Final energy  =    -533.9808646     RMS force=    0.9646218815E-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=     3523.3    
 decide> The unconnected minima in the chain and their distances are:
     2       15.22     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 354 RMS= 9.7272 Dev= 32.19% S= 41.05 time= 2.97
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        139
 DNEB run yielded 1 true transition state(s) time=  13.22

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     807 steps. Energy=    -531.6973065       time=       2.05
 Minus side of path:                     717 steps. Energy=    -528.4914977       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6973065  5.5239         -526.1733618  2.3181         -528.4914977  15.952   9.681   2.798  38.239
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     7046.6    
 decide> The unconnected minima in the chain and their distances are:
     2       15.22     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.1112 Dev= 4.43% S= 92.80 time= 36.64
 Following    3 images are candidates for TS:    7   15   20  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         75
 Converged to TS (number of iterations):         60
 DNEB run yielded 3 true transition state(s) time=  17.67

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     826 steps. Energy=    -529.8529073       time=       2.15
 Minus side of path:                     681 steps. Energy=    -528.4968784       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8529073  5.1080         -524.7449445  3.7519         -528.4968784  35.233  30.975   4.011  26.679
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     671 steps. Energy=    -528.6111603       time=       1.69
 Minus side of path:                     738 steps. Energy=    -534.0243077       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.6111603  2.7285         -525.8826434  8.1417         -534.0243077  24.566  20.362   5.826  18.366
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     680 steps. Energy=    -532.1678009       time=       1.70
 Minus side of path:                     617 steps. Energy=    -531.9999732       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1678009  1.9274         -530.2403699  1.7596         -531.9999732  16.633  15.617   7.732  13.839
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     4305.9    
 decide> The unconnected minima in the chain and their distances are:
     2       15.98     5     5        6.09     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 229 RMS= 1.9290 Dev= 2.87% S= 63.04 time= 1.97
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.04

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     612 steps. Energy=    -528.9970966       time=       1.49
 Minus side of path:                     633 steps. Energy=    -528.9842789       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9970966 0.15371         -528.8433885 0.14089         -528.9842789   5.089   4.827   6.871  15.573
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4105 Dev= 0.30% S= 6.78 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.84

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     702 steps. Energy=    -529.3515498       time=       1.80
 Minus side of path:                     620 steps. Energy=    -529.0629643       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3515498 0.60143         -528.7501217 0.31284         -529.0629643   8.650   5.096  28.949   3.696
        *NEW* (Placed in 13)                                    Known (#1)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4136.7    
 decide> The unconnected minima in the chain and their distances are:
     2       16.05    13 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 13_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 355 RMS= 8.0938 Dev= 29.19% S= 40.04 time= 2.98
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.99

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     616 steps. Energy=    -532.1260985       time=       1.53
 Minus side of path:                     621 steps. Energy=    -532.1237113       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1260985  8.7994         -523.3267239  8.7970         -532.1237113   2.463   1.726  95.634   1.119
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     8254.0    
 decide> The unconnected minima in the chain and their distances are:
     2       15.98     5     5        4.53    13 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0840 Dev= 4.39% S= 91.20 time= 36.58
 Following    3 images are candidates for TS:    3    9   16  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         45
 DNEB run yielded 3 true transition state(s) time=  18.10
 isnewts> transition state is the same as number        4 energy=     -530.2403699034
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        3 energy=     -525.8826434380
 tryconnect> Try the path again for ts      2 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:                     680 steps. Energy=    -532.1678009       time=       1.67
 Minus side of path:                     593 steps. Energy=    -531.9999732       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1678009  1.9274         -530.2403699  1.7596         -531.9999732  16.633  15.618   7.709  13.881
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     725 steps. Energy=    -534.0243077       time=       1.81
 Minus side of path:                     665 steps. Energy=    -528.6111603       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0243077  8.1417         -525.8826434  2.7285         -528.6111603  24.567  20.368   5.791  18.476
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     756 steps. Energy=    -529.8529073       time=       1.90
 Minus side of path:                     774 steps. Energy=    -531.0017113       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8529073  4.4654         -525.3875144  5.6142         -531.0017113  44.842  37.034   3.072  34.826
        Known (#5)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0783 Dev= 0.10% S= 4.66 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.95

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     631 steps. Energy=    -529.8529073       time=       1.60
 Minus side of path:                     659 steps. Energy=    -529.3515498       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8529073 0.71556         -529.1373507 0.21420         -529.3515498   5.604   4.532   9.020  11.863
        Known (#5)                                              Known (#13)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     8273.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.05    13 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 13_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0844 Dev= 4.09% S= 91.10 time= 36.47
 Following    2 images are candidates for TS:    9   15  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=  10.63
 isnewts> transition state is the same as number       10 energy=     -525.3875144371
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     657 steps. Energy=    -528.9970966       time=       1.60
 Minus side of path:                     657 steps. Energy=    -529.0894008       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9970966  4.1791         -524.8179992  4.2714         -529.0894008  17.440  10.201  15.319   6.985
        Known (#11)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     756 steps. Energy=    -529.8529073       time=       1.90
 Minus side of path:                     778 steps. Energy=    -531.0017113       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8529073  4.4654         -525.3875144  5.6142         -531.0017113  44.865  37.072   3.045  35.144
        Known (#5)                                              Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     12309.    
 decide> The unconnected minima in the chain and their distances are:
     2       14.29    10    10       16.38     8     7       14.93    11    11       11.85     6 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1189 Dev= 0.09% S= 14.58 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.64

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     608 steps. Energy=    -531.9999732       time=       1.47
 Minus side of path:                     652 steps. Energy=    -533.9808646       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9999732 0.68340         -531.3165692  2.6643         -533.9808646  16.125  14.317   5.229  20.464
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 8_U and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1846 Dev= 0.25% S= 17.44 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.44

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     659 steps. Energy=    -533.8483579       time=       1.63
 Minus side of path:                     715 steps. Energy=    -534.5781062       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8483579  2.0127         -531.8356241  2.7425         -534.5781062  20.633  17.306   8.032  13.322
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 7_U and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2583 Dev= 0.18% S= 16.25 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.52

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     689 steps. Energy=    -528.7408418       time=       1.70
 Minus side of path:                     658 steps. Energy=    -528.6111603       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.7408418  2.0014         -526.7393921  1.8718         -528.6111603  13.921   6.883  13.642   7.843
        *NEW* (Placed in 20)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 6_S and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7637 Dev= 0.28% S= 12.62 time= 0.73
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.13

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     655 steps. Energy=    -528.4968784       time=       1.60
 Minus side of path:                     683 steps. Energy=    -529.0894008       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4968784 0.46919         -528.0276913  1.0617         -529.0894008  13.674  11.330   5.274  20.287
        Known (#6)                                              *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     7718.9    
 decide> The unconnected minima in the chain and their distances are:
    10       15.65    19    18        6.36     8     7       15.37    21 
 

 tryconnect> 140-iteration DNEB run for minima 10_F and 19_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.7221 Dev= 0.07% S= 16.00 time= 1.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.46

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     601 steps. Energy=    -531.9999732       time=       1.45
 Minus side of path:                     781 steps. Energy=    -534.5781062       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9999732 0.21479         -531.7851836  2.7929         -534.5781062  16.660  15.648   2.733  39.150
        Known (#10)                                             Known (#19)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0415 Dev= 0.04% S= 6.37 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.26

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     600 steps. Energy=    -533.8483579       time=       1.44
 Minus side of path:                     636 steps. Energy=    -534.0243077       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8483579 0.55141E-02     -533.8428438 0.18146         -534.0243077   6.399   6.365   3.320  32.226
        Known (#18)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 7_F and 21_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.9864 Dev= 0.25% S= 17.05 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.85
 isnewts> transition state is the same as number       16 energy=     -526.7393921051
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     686 steps. Energy=    -528.7408418       time=       1.69
 Minus side of path:                     668 steps. Energy=    -528.6111603       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.7408418  2.0014         -526.7393921  1.8718         -528.6111603  13.921   6.883  13.642   7.844
        Known (#20)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     3640.6    
 decide> The unconnected minima in the chain and their distances are:
     7       15.38    12    11        1.70    21 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3418 Dev= 0.29% S= 16.83 time= 1.23
 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=  32.48

 tryconnect> 70-iteration DNEB run for minima 11_U and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4098 Dev= 3.08% S= 2.29 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     602 steps. Energy=    -528.9970966       time=       1.45
 Minus side of path:                     634 steps. Energy=    -529.0894008       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9970966  8.6940         -520.3030956  8.7863         -529.0894008   2.462   1.705  98.164   1.090
        Known (#11)                                             Known (#21)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     4815.0    
 decide> The unconnected minima in the chain and their distances are:
    20       16.89    11 
 

 tryconnect> 175-iteration DNEB run for minima 11_S and 20_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0625 Dev= 0.11% S= 17.20 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.14

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     617 steps. Energy=    -530.9435674       time=       1.50
 Minus side of path:                     656 steps. Energy=    -530.9435674       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9435674  1.3977         -529.5458733  1.3977         -530.9435674   7.505   3.103  53.135   2.014
        *NEW* (Placed in 22)                                    Known (#22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     5162.3    
 decide> The unconnected minima in the chain and their distances are:
    20       17.28    21 
 

 tryconnect> 175-iteration DNEB run for minima 20_F and 21_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1025 Dev= 0.65% S= 18.01 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   9.37

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     619 steps. Energy=    -531.0017113       time=       1.50
 Minus side of path:                     615 steps. Energy=    -530.2514019       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0017113  2.1410         -528.8607523  1.3906         -530.2514019  16.309  15.394   6.188  17.293
        Known (#16)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     76.899    
 decide> The unconnected minima in the chain and their distances are:
    20        4.25    23 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5088 Dev= 1.30% S= 4.88 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     653 steps. Energy=    -530.9435674       time=       1.60
 Minus side of path:                     612 steps. Energy=    -528.7408418       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9435674  2.7955         -528.1480652 0.59278         -528.7408418  19.700  18.518   6.612  16.182
        Known (#22)                                             Known (#20)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 23 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     4.8343    
 decide> The unconnected minima in the chain and their distances are:
    22        1.69    16 
 

 tryconnect> 70-iteration DNEB run for minima 16_S and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3697 Dev= 2.20% S= 2.29 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.34

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     604 steps. Energy=    -530.9435674       time=       1.46
 Minus side of path:                     601 steps. Energy=    -531.0017113       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9435674  8.7447         -522.1988657  8.8028         -531.0017113   2.438   1.692  96.201   1.112
        Known (#22)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -529.0629643 0.31284        -528.7501217 0.60143        -529.3515498   8.650   5.096  28.949   3.696
  11     -529.3515498 0.21420        -529.1373507 0.71556        -529.8529073   5.604   4.532   9.020  11.863
  10     -529.8529073  4.4654        -525.3875144  5.6142        -531.0017113  44.842  37.034   3.072  34.826
  25     -531.0017113  8.8028        -522.1988657  8.7447        -530.9435674   2.438   1.692  96.201   1.112
  24     -530.9435674  2.7955        -528.1480652 0.59278        -528.7408418  19.700  18.518   6.612  16.182
  16     -528.7408418  2.0014        -526.7393921  1.8718        -528.6111603  13.921   6.883  13.642   7.843
   3     -528.6111603  2.7285        -525.8826434  8.1417        -534.0243077  24.566  20.362   5.826  18.366
  19     -534.0243077 0.18146        -533.8428438 0.55141E-02    -533.8483579   6.399   6.365   3.320  32.226
  15     -533.8483579  2.0127        -531.8356241  2.7425        -534.5781062  20.633  17.306   8.032  13.322
  18     -534.5781062  2.7929        -531.7851836 0.21479        -531.9999732  16.660  15.648   2.733  39.150
  14     -531.9999732 0.68340        -531.3165692  2.6643        -533.9808646  16.125  14.317   5.229  20.464

 Number of TS in the path       =     11
 Number of cycles               =     13

 Elapsed time=                               386.02
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            118222 time=         233.79 %= 60.6
 OPTIM> # of energy+gradient+Hessian calls=      1508 time=          81.16 %= 21.0
