
 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 10:39:54
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.9274622     RMS force=    0.8490841868E-06
 OPTIM> Final energy  =    -531.3966060     RMS force=    0.7439980433E-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=     1531.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.53     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.2842 Dev= 1.90% S= 16.77 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   6.55

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     744 steps. Energy=    -533.3912262       time=       2.24
 Minus side of path:                     643 steps. Energy=    -533.3464776       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  9.2859         -524.1053393  9.2411         -533.3464776  14.855  14.328   2.416  44.282
        *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=     3063.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.53     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.6557 Dev= 4.91% S= 23.78 time= 36.21
 Following    3 images are candidates for TS:    9   13   18  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         46
 DNEB run yielded 3 true transition state(s) time=  15.78

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     626 steps. Energy=    -532.9274622       time=       1.59
 Minus side of path:                     636 steps. Energy=    -528.7216798       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  7.5575         -525.3700004  3.3517         -528.7216798   6.236   5.122  22.122   4.837
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     695 steps. Energy=    -532.4039269       time=       1.82
 Minus side of path:                     608 steps. Energy=    -534.0445527       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4039269  3.6245         -528.7794709  5.2651         -534.0445527  13.992  11.339  11.912   8.983
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     651 steps. Energy=    -533.3252479       time=       1.68
 Minus side of path:                     627 steps. Energy=    -533.3912262       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3252479  4.6301         -528.6951248  4.6961         -533.3912262   8.299   5.708  27.572   3.881
        *NEW* (Placed in 8)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1268.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.82     5 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 2.4211 Dev= 1.72% S= 16.15 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.77

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     788 steps. Energy=    -535.5090219       time=       2.13
 Minus side of path:                     624 steps. Energy=    -533.3912262       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5090219  6.8139         -528.6951248  4.6961         -533.3912262  10.837   6.703  16.685   6.413
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     2149.2    
 decide> The unconnected minima in the chain and their distances are:
     2        8.94     8     3        9.91    10    10        7.73     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3042 Dev= 0.16% S= 9.34 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.02

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     610 steps. Energy=    -531.4022294       time=       1.54
 Minus side of path:                     636 steps. Energy=    -531.3081709       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4022294 0.64949         -530.7527373 0.55543         -531.3081709   6.605   6.053   9.106  11.750
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.8614 Dev= 4.41% S= 14.47 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     610 steps. Energy=    -534.0445527       time=       1.55
 Minus side of path:                     634 steps. Energy=    -533.3912262       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0445527  8.7681         -525.2764330  8.1148         -533.3912262   4.623   4.160  23.727   4.510
        *NEW* (Placed in 13)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2343 Dev= 0.14% S= 7.95 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.29

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     639 steps. Energy=    -533.3912262       time=       1.64
 Minus side of path:                     603 steps. Energy=    -528.7216798       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  4.6949         -528.6962792 0.25401E-01     -528.7216798   7.921   7.729  11.685   9.157
        Known (#10)                                             Known (#5)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     1164.8    
 decide> The unconnected minima in the chain and their distances are:
     2        1.20    11    12        4.91     8     3        4.16     7     7        9.91    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0113 Dev= 0.01% S= 1.20 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.30

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     590 steps. Energy=    -531.3966060       time=       1.49
 Minus side of path:                     595 steps. Energy=    -531.4022294       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3966060 0.76365E-02     -531.3889694 0.13260E-01     -531.4022294   1.200   1.195   9.901  10.807
        Known (#2)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1654 Dev= 0.03% S= 4.99 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     673 steps. Energy=    -533.3432834       time=       1.76
 Minus side of path:                     603 steps. Energy=    -531.3274728       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3432834  2.0532         -531.2900885 0.37384E-01     -531.3274728   6.177   5.877   2.628  40.719
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5594 Dev= 0.43% S= 4.81 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.07

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     652 steps. Energy=    -533.3912262       time=       1.63
 Minus side of path:                     619 steps. Energy=    -532.9721022       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262 0.48277         -532.9084546 0.63648E-01     -532.9721022   8.026   7.052   5.936  18.026
        Known (#3)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 3.9680 Dev= 0.97% S= 14.37 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.11
 isnewts> transition state is the same as number        7 energy=     -525.2764329796
 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:                     626 steps. Energy=    -534.0445527       time=       1.56
 Minus side of path:                     621 steps. Energy=    -533.3912262       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0445527  8.7681         -525.2764330  8.1148         -533.3912262   4.623   4.159  23.731   4.509
        Known (#13)                                             Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1285.9    
 decide> The unconnected minima in the chain and their distances are:
    11       10.87     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 3.7556 Dev= 2.59% S= 16.22 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.33
 isnewts> transition state is the same as number        5 energy=     -528.6951248284
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     627 steps. Energy=    -533.3252479       time=       1.56
 Minus side of path:                     644 steps. Energy=    -533.3912262       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3252479  4.6301         -528.6951248  4.6961         -533.3912262   8.301   5.715  27.673   3.867
        *NEW* (Placed in 17)                                    Known (#10)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1090.1    
 decide> The unconnected minima in the chain and their distances are:
    12        1.09    15    15        4.87     8     8        9.91    17 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0108 Dev= 0.01% S= 1.09 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.13

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     593 steps. Energy=    -531.3081709       time=       1.45
 Minus side of path:                     598 steps. Energy=    -531.3274728       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3081709 0.38595E-02     -531.3043114 0.23161E-01     -531.3274728   1.095   1.092  10.809   9.900
        Known (#12)                                             Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1053 Dev= 0.09% S= 4.97 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.69
 isnewts> transition state is the same as number       10 energy=     -531.2900884565
 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:                     659 steps. Energy=    -533.3432834       time=       1.64
 Minus side of path:                     600 steps. Energy=    -531.3274728       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3432834  2.0532         -531.2900885 0.37384E-01     -531.3274728   6.177   5.876   2.627  40.728
        Known (#14)                                             Known (#15)
 Alternative path found between members of the F set.

 checkpair> Energies of the minima in the pair     8   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_U and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 6.1101 Dev= 5.41% S= 14.44 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  13.46

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     663 steps. Energy=    -533.3576417       time=       1.65
 Minus side of path:                     622 steps. Energy=    -533.2841893       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3576417 0.16649         -533.1911474 0.93042E-01     -533.2841893   6.553   5.478  15.261   7.011
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     1231.1    
 decide> The unconnected minima in the chain and their distances are:
    15        4.87     8     8        9.99    19    19        1.29    17 
 

 tryconnect> 385-iteration DNEB run for minima 8_U and 15_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.0173 Dev= 3.97% S= 6.42 time= 8.52
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.25
 isnewts> transition state is the same as number       10 energy=     -531.2900884562
 tryconnect> Will not repeat search for TS      1 same as TS     10

 tryconnect> 70-iteration DNEB run for minima 8_U and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.8729 Dev= 1.41% S= 14.84 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.26

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     621 steps. Energy=    -533.3432834       time=       1.54
 Minus side of path:                     609 steps. Energy=    -533.3252479       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3432834 0.13252         -533.2107591 0.11449         -533.3252479   6.467   6.303   3.363  31.819
        Known (#14)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0169 Dev= 0.00% S= 1.29 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.28
 isnewts> transition state is the same as number       16 energy=     -533.1911474058
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     640 steps. Energy=    -533.2841893       time=       1.58
 Minus side of path:                     668 steps. Energy=    -533.3576417       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2841893 0.93042E-01     -533.1911474 0.16649         -533.3576417   6.553   5.478  15.256   7.014
        Known (#19)                                             Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1211.6    
 decide> The unconnected minima in the chain and their distances are:
     3       10.66    13 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.8981 Dev= 1.42% S= 15.72 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.51

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     651 steps. Energy=    -532.9721022       time=       1.61
 Minus side of path:                     737 steps. Energy=    -534.0445527       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9721022  2.4164         -530.5556534  3.4889         -534.0445527  17.380  11.132  10.661  10.037
        *NEW* (Placed in 20)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     375.91    
 decide> The unconnected minima in the chain and their distances are:
     3        4.16     7    20        6.15    13 
 

 tryconnect> 315-iteration DNEB run for minima 3_F and 7_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 315 RMS= 0.1167 Dev= 6.92% S= 5.69 time= 5.70
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.18

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     611 steps. Energy=    -533.3912262       time=       1.51
 Minus side of path:                     624 steps. Energy=    -534.0445527       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  8.1148         -525.2764330  8.7681         -534.0445527   4.623   4.160  23.727   4.510
        Known (#3)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4291 Dev= 0.38% S= 6.57 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     646 steps. Energy=    -533.3912262       time=       1.62
 Minus side of path:                     607 steps. Energy=    -532.9721022       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262 0.48277         -532.9084546 0.63648E-01     -532.9721022   8.026   7.052   5.937  18.024
        Known (#10)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -532.9274622  7.5575        -525.3700004  3.3517        -528.7216798   6.236   5.122  22.122   4.837
   8     -528.7216798 0.25401E-01    -528.6962792  4.6949        -533.3912262   7.921   7.729  11.685   9.157
  21     -533.3912262 0.48277        -532.9084546 0.63648E-01    -532.9721022   8.026   7.052   5.937  18.024
  19     -532.9721022  2.4164        -530.5556534  3.4889        -534.0445527  17.380  11.132  10.661  10.037
  20     -534.0445527  8.7681        -525.2764330  8.1148        -533.3912262   4.623   4.160  23.727   4.510
   4     -533.3912262  4.6961        -528.6951248  4.6301        -533.3252479   8.299   5.708  27.572   3.881
  17     -533.3252479 0.11449        -533.2107591 0.13252        -533.3432834   6.467   6.303   3.363  31.819
  10     -533.3432834  2.0532        -531.2900885 0.37384E-01    -531.3274728   6.177   5.877   2.628  40.719
  14     -531.3274728 0.23161E-01    -531.3043114 0.38595E-02    -531.3081709   1.095   1.092  10.809   9.900
   6     -531.3081709 0.55543        -530.7527373 0.64949        -531.4022294   6.605   6.053   9.106  11.750
   9     -531.4022294 0.13260E-01    -531.3889694 0.76365E-02    -531.3966060   1.200   1.195   9.901  10.807

 Number of TS in the path       =     11
 Number of cycles               =     10

 Elapsed time=                               232.93
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             69611 time=         139.92 %= 60.1
 OPTIM> # of energy+gradient+Hessian calls=       892 time=          49.10 %= 21.1
