
 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 11:17:57
  [-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.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -529.8728231     RMS force=    0.9447379237E-06
 OPTIM> Final energy  =    -527.5497216     RMS force=    0.9680774898E-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=     2683.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.90     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.1422 Dev= 2.95% S= 19.50 time= 1.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.24

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     681 steps. Energy=    -529.3520802       time=       1.70
 Minus side of path:                     784 steps. Energy=    -529.8728231       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3520802  2.4498         -526.9022862  2.9705         -529.8728231  22.397  14.733   5.655  18.920
        *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      2 steps with      2 missing connections, weight=     2149.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.55     4     4        9.92     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1825 Dev= 0.04% S= 10.71 time= 0.74
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.96

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     720 steps. Energy=    -530.9975087       time=       1.89
 Minus side of path:                     589 steps. Energy=    -527.5497216       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  3.4530         -527.5444755 0.52461E-02     -527.5497216  10.671  10.198   3.353  31.915
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 checkpair> Energies of the minima in the pair     1    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7692 Dev= 1.46% S= 15.44 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   9.04

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     657 steps. Energy=    -530.9975087       time=       1.68
 Minus side of path:                     729 steps. Energy=    -529.3520802       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  3.9156         -527.0819494  2.2701         -529.3520802  20.324  12.405   9.169  11.670
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     2493.6    
 decide> The unconnected minima in the chain and their distances are:
     2        7.51     7     6        7.56     3     3       11.79     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4413 Dev= 0.48% S= 7.86 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.21
 isnewts> transition state is the same as number        2 energy=     -527.5444755137
 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:                     714 steps. Energy=    -530.9975087       time=       1.80
 Minus side of path:                     600 steps. Energy=    -527.5497216       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  3.4530         -527.5444755 0.52461E-02     -527.5497216  10.671  10.198   3.353  31.910
        Known (#5)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5135 Dev= 0.21% S= 7.99 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.00

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     604 steps. Energy=    -529.4054500       time=       1.48
 Minus side of path:                     545 steps. Energy=    -529.3520802       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500 0.54363E-01     -529.3510869 0.99334E-03     -529.3520802   0.813   0.812   6.387  16.754
        *NEW* (Placed in 8)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.0653 Dev= 0.27% S= 12.28 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.39

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     680 steps. Energy=    -529.4054500       time=       1.70
 Minus side of path:                     731 steps. Energy=    -530.5995294       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500 0.84860         -528.5568463  2.0427         -530.5995294  21.267  19.447   3.663  29.213
        Known (#8)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1752.5    
 decide> The unconnected minima in the chain and their distances are:
     5        7.56     7     6        7.68     8     9        9.54     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3097 Dev= 0.10% S= 7.99 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.97

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     553 steps. Energy=    -529.3520802       time=       1.37
 Minus side of path:                     591 steps. Energy=    -529.4054500       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3520802 0.99334E-03     -529.3510869 0.54363E-01     -529.4054500   0.813   0.812   6.387  16.754
        Known (#7)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5032 Dev= 0.25% S= 8.10 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.98

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     664 steps. Energy=    -529.4054500       time=       1.68
 Minus side of path:                     622 steps. Energy=    -529.6799651       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500  1.1583         -528.2471621  1.4328         -529.6799651  16.101  15.386   3.710  28.845
        Known (#8)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2479 Dev= 0.34% S= 9.88 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.65

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     582 steps. Energy=    -529.8728231       time=       1.42
 Minus side of path:                     597 steps. Energy=    -530.4519442       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231 0.24392E-01     -529.8484309 0.60351         -530.4519442   7.591   7.346   3.511  30.479
        Known (#1)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1323.6    
 decide> The unconnected minima in the chain and their distances are:
     2        7.28    10     6        7.56     3     9        4.19    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2872 Dev= 0.57% S= 7.64 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.05
 isnewts> transition state is the same as number        2 energy=     -527.5444755138
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 595-iteration DNEB run for minima 3_U and 6_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 595 RMS= 0.2306 Dev= 3.68% S= 9.80 time= 20.45
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.29

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     590 steps. Energy=    -530.9975087       time=       1.44
 Minus side of path:                     648 steps. Energy=    -529.4054500       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  8.7547         -522.2427845  7.1627         -529.4054500   8.463   7.690   9.386  11.399
        Known (#6)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3855 Dev= 0.59% S= 4.75 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.48
 isnewts> transition state is the same as number        6 energy=     -528.5568462730
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     678 steps. Energy=    -529.4054500       time=       1.69
 Minus side of path:                     749 steps. Energy=    -530.5995294       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500 0.84860         -528.5568463  2.0427         -530.5995294  21.266  19.452   3.637  29.423
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     600.70    
 decide> The unconnected minima in the chain and their distances are:
     5        7.68    10     9        4.19    12 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6987 Dev= 0.04% S= 8.12 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.39

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     620 steps. Energy=    -529.6799651       time=       1.53
 Minus side of path:                     649 steps. Energy=    -529.4054500       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.6799651  1.4328         -528.2471621  1.1583         -529.4054500  16.101  15.387   3.707  28.863
        *NEW* (Placed in 13)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 9_U and 12_S using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 315 RMS= 0.0528 Dev= 1.25% S= 5.77 time= 5.82
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   1.87

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     603 steps. Energy=    -530.4519442       time=       1.48
 Minus side of path:                     592 steps. Energy=    -530.5995294       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4519442  8.3325         -522.1194884  8.4800         -530.5995294   4.514   4.194  24.498   4.368
        Known (#12)                                             Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     772.04    
 decide> The unconnected minima in the chain and their distances are:
     2        7.28    10 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 10_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 560 RMS= 0.7130 Dev= 3.90% S= 8.82 time= 18.11
 Following    2 images are candidates for TS:    4   10  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   7.51
 isnewts> transition state is the same as number        2 energy=     -527.5444755132
 tryconnect> Will not repeat search for TS      1 same as TS      2

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     635 steps. Energy=    -529.8728231       time=       1.57
 Minus side of path:                     736 steps. Energy=    -529.4054500       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231  8.9754         -520.8974142  8.5080         -529.4054500  14.727  11.467   3.133  34.149
        Known (#4)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     845.86    
 decide> The unconnected minima in the chain and their distances are:
     2        7.51     7 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 7_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 595 RMS= 0.1863 Dev= 3.95% S= 10.06 time= 20.43
 Following    2 images are candidates for TS:    2   10  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   5.92
 isnewts> transition state is the same as number        2 energy=     -527.5444755137
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number       14 energy=     -520.8974141522
 tryconnect> Try the path again for ts      2 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:                     658 steps. Energy=    -529.8728231       time=       1.65
 Minus side of path:                     738 steps. Energy=    -529.4054500       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231  8.9754         -520.8974142  8.5080         -529.4054500  14.727  11.466   3.136  34.123
        Known (#4)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     863.86    
 decide> The unconnected minima in the chain and their distances are:
     5        7.56     7 
 

 tryconnect> 595-iteration DNEB run for minima 5_F and 7_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 595 RMS= 0.1243 Dev= 7.74% S= 9.69 time= 20.43
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.14

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     602 steps. Energy=    -530.9975087       time=       1.47
 Minus side of path:                     656 steps. Energy=    -529.4054500       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  8.7547         -522.2427845  7.1627         -529.4054500   8.463   7.690   9.386  11.399
        Known (#5)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -529.8728231 0.24392E-01    -529.8484309 0.60351        -530.4519442   7.591   7.346   3.511  30.479
  13     -530.4519442  8.3325        -522.1194884  8.4800        -530.5995294   4.514   4.194  24.498   4.368
   6     -530.5995294  2.0427        -528.5568463 0.84860        -529.4054500  21.267  19.447   3.663  29.213
  10     -529.4054500  7.1627        -522.2427845  8.7547        -530.9975087   8.463   7.690   9.386  11.399
   3     -530.9975087  3.9156        -527.0819494  2.2701        -529.3520802  20.324  12.405   9.169  11.670
   7     -529.3520802 0.99334E-03    -529.3510869 0.54363E-01    -529.4054500   0.813   0.812   6.387  16.754
  16     -529.4054500  7.1627        -522.2427845  8.7547        -530.9975087   8.463   7.690   9.386  11.399
   2     -530.9975087  3.4530        -527.5444755 0.52461E-02    -527.5497216  10.671  10.198   3.353  31.915

 Number of TS in the path       =      8
 Number of cycles               =      9

 Elapsed time=                               230.82
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             77733 time=         154.60 %= 67.0
 OPTIM> # of energy+gradient+Hessian calls=       765 time=          41.03 %= 17.8
