
 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 11:59:41
  [-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>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -523.5602712     RMS force=    0.8945014489E-06
 OPTIM> Final energy  =    -535.8471680     RMS force=    0.9673476979E-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=     67050.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.63     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2224511589    
 Double-ended search iterations= 420 RMS= 0.0920 Dev= 2.37% S= 52.88 time= 10.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  13.04

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     654 steps. Energy=    -531.1411435       time=       1.71
 Minus side of path:                     620 steps. Energy=    -532.6089078       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1411435 0.26919         -530.8719570  1.7370         -532.6089078   6.754   5.602  11.416   9.373
        *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      3 steps with      2 missing connections, weight=     84572.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.96     3     4       35.68     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 3_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 350 RMS= 0.1067 Dev= 1.36% S= 38.75 time= 7.25
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=   9.18
 isnewts> transition state is the same as number        1 energy=     -530.8719569923
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     803 steps. Energy=    -537.3209327       time=       2.12
 Minus side of path:                     833 steps. Energy=    -535.8471680       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3209327  3.7767         -533.5441957  2.3030         -535.8471680  21.143  14.831   4.547  23.532
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     671 steps. Energy=    -531.1411435       time=       1.67
 Minus side of path:                     613 steps. Energy=    -532.6089078       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1411435 0.26919         -530.8719570  1.7370         -532.6089078   6.754   5.602  11.386   9.397
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 4_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 350 RMS= 0.2880 Dev= 1.65% S= 42.97 time= 7.04
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.69

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     631 steps. Energy=    -523.5602712       time=       1.64
 Minus side of path:                     641 steps. Energy=    -524.4763572       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -523.5602712 0.41724         -523.1430294  1.3333         -524.4763572   5.682   5.300  11.458   9.339
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     67181.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.65     6 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 6_S using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 420 RMS= 0.1484 Dev= 0.61% S= 47.73 time= 10.15
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        174
 DNEB run yielded 1 true transition state(s) time=  18.41

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     599 steps. Energy=    -535.7586695       time=       1.49
 Minus side of path:                     584 steps. Energy=    -536.5502442       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7586695 0.42377         -535.3349001  1.2153         -536.5502442   3.907   3.687  27.192   3.935
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     63417.    
 decide> The unconnected minima in the chain and their distances are:
     5       10.76     7     8       27.12     3     4       34.82     6 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 7_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1067 Dev= 0.08% S= 10.88 time= 0.66
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.29

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     565 steps. Energy=    -535.7586695       time=       1.39
 Minus side of path:                     804 steps. Energy=    -538.2240813       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7586695 0.17415E-01     -535.7412545  2.4828         -538.2240813  12.196  11.634   2.258  47.394
        Known (#7)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 3_U and 8_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1523 Dev= 1.37% S= 29.81 time= 4.56
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time=  11.26
 isnewts> transition state is the same as number        1 energy=     -530.8719569924
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        5 energy=     -535.3349000910
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     630 steps. Energy=    -535.7586695       time=       1.60
 Minus side of path:                     592 steps. Energy=    -536.5502442       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7586695 0.42377         -535.3349001  1.2153         -536.5502442   3.907   3.687  27.154   3.940
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 4_U and 6_S using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 350 RMS= 0.1281 Dev= 0.89% S= 40.29 time= 7.03
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.72

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     644 steps. Energy=    -524.4763572       time=       1.58
 Minus side of path:                    1219 steps. Energy=    -530.9711214       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -524.4763572  1.2089         -523.2674447  7.7037         -530.9711214  33.257  30.142   2.151  49.753
        Known (#6)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     16390.    
 decide> The unconnected minima in the chain and their distances are:
     5       11.71     8     9       24.54    10 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1761 Dev= 0.24% S= 11.84 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.60
 isnewts> transition state is the same as number        5 energy=     -535.3349000910
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 245-iteration DNEB run for minima 9_U and 10_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0915 Dev= 1.07% S= 26.05 time= 3.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.67

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     629 steps. Energy=    -532.6089078       time=       1.57
 Minus side of path:                     615 steps. Energy=    -530.9711214       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6089078  1.7060         -530.9029479 0.68173E-01     -530.9711214  12.370  11.945   2.627  40.737
        Known (#4)                                              Known (#10)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     22638.    
 decide> The unconnected minima in the chain and their distances are:
     5       10.76     7     7       27.21     3 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 7_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0105 Dev= 5.65% S= 13.63 time= 37.76
 Following    1 images are candidates for TS:   22  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.59
 isnewts> transition state is the same as number        6 energy=     -535.7412544783
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     556 steps. Energy=    -535.7586695       time=       1.35
 Minus side of path:                     811 steps. Energy=    -538.2240813       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7586695 0.17415E-01     -535.7412545  2.4828         -538.2240813  12.196  11.634   2.258  47.383
        Known (#7)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 3_S and 7_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1672 Dev= 1.10% S= 29.99 time= 4.55
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.51
 isnewts> transition state is the same as number        1 energy=     -530.8719569923
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     23817.    
 decide> The unconnected minima in the chain and their distances are:
     5       11.71     8     9       27.42     3 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 8_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0194 Dev= 4.84% S= 14.08 time= 37.59
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.94

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     624 steps. Energy=    -537.3209327       time=       1.54
 Minus side of path:                     641 steps. Energy=    -536.5502442       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3209327  2.4497         -534.8712386  1.6790         -536.5502442  13.365  11.710   2.581  41.457
        Known (#5)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 3_S and 9_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1275 Dev= 1.34% S= 30.23 time= 4.54
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):        115
 DNEB run yielded 2 true transition state(s) time=  17.31
 isnewts> transition state is the same as number        1 energy=     -530.8719569923
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     601 steps. Energy=    -534.4053048       time=       1.74
 Minus side of path:                     672 steps. Energy=    -535.3286702       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4053048  1.0354         -533.3699188  1.9588         -535.3286702  18.746  17.041   4.670  22.912
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     3765.6    
 decide> The unconnected minima in the chain and their distances are:
     7       11.92    12    11       12.75     4 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 12_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1230 Dev= 0.44% S= 12.33 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  15.63
 isnewts> transition state is the same as number        6 energy=     -535.7412544784
 tryconnect> Will not repeat search for TS      1 same as TS      6

 tryconnect> 105-iteration DNEB run for minima 4_S and 11_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2027 Dev= 0.04% S= 12.95 time= 0.69
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.13

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     681 steps. Energy=    -532.6089078       time=       1.75
 Minus side of path:                     702 steps. Energy=    -533.1340737       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6089078 0.13661E-01     -532.5952465 0.53883         -533.1340737   8.624   7.348   7.671  13.948
        Known (#4)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2396.0    
 decide> The unconnected minima in the chain and their distances are:
     8       12.32    12    11        8.08    13 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 12_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1962 Dev= 0.25% S= 12.77 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.90

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     617 steps. Energy=    -535.7586695       time=       1.63
 Minus side of path:                     537 steps. Energy=    -536.3037692       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7586695 0.67411         -535.0845549  1.2192         -536.3037692   4.301   3.901  21.458   4.986
        Known (#7)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 13_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0908 Dev= 0.09% S= 8.15 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.94

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     625 steps. Energy=    -533.1340737       time=       1.68
 Minus side of path:                     617 steps. Energy=    -534.4053048       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1340737 0.25275         -532.8813212  1.5240         -534.4053048  11.634   8.094   1.829  58.501
        Known (#13)                                             Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1765.3    
 decide> The unconnected minima in the chain and their distances are:
    14       12.09    12 
 

 tryconnect> 105-iteration DNEB run for minima 12_S and 14_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1505 Dev= 0.16% S= 12.45 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   5.37
 isnewts> transition state is the same as number       14 energy=     -535.0845549002
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     554 steps. Energy=    -536.3037692       time=       1.40
 Minus side of path:                     606 steps. Energy=    -535.7586695       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.3037692  1.2192         -535.0845549 0.67411         -535.7586695   4.301   3.901  21.421   4.995
        Known (#14)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     3387.2    
 decide> The unconnected minima in the chain and their distances are:
     7       11.92    12 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 12_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0200 Dev= 4.33% S= 16.54 time= 37.74
 Following    2 images are candidates for TS:    2   17  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         43
 DNEB run yielded 2 true transition state(s) time=   7.85
 isnewts> transition state is the same as number        6 energy=     -535.7412544797
 tryconnect> Will not repeat search for TS      1 same as TS      6

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1083 steps. Energy=    -538.2240813       time=       3.28
 Minus side of path:                     634 steps. Energy=    -535.3286702       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2240813  2.9841         -535.2399693 0.88701E-01     -535.3286702  18.800  16.406   2.601  41.143
        Known (#9)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -523.5602712 0.41724        -523.1430294  1.3333        -524.4763572   5.682   5.300  11.458   9.339
   8     -524.4763572  1.2089        -523.2674447  7.7037        -530.9711214  33.257  30.142   2.151  49.753
   9     -530.9711214 0.68173E-01    -530.9029479  1.7060        -532.6089078  12.370  11.945   2.627  40.737
  13     -532.6089078 0.13661E-01    -532.5952465 0.53883        -533.1340737   8.624   7.348   7.671  13.948
  15     -533.1340737 0.25275        -532.8813212  1.5240        -534.4053048  11.634   8.094   1.829  58.501
  12     -534.4053048  1.0354        -533.3699188  1.9588        -535.3286702  18.746  17.041   4.670  22.912
  17     -535.3286702 0.88701E-01    -535.2399693  2.9841        -538.2240813  18.800  16.406   2.601  41.143
   6     -538.2240813  2.4828        -535.7412545 0.17415E-01    -535.7586695  12.196  11.634   2.258  47.394
   5     -535.7586695 0.42377        -535.3349001  1.2153        -536.5502442   3.907   3.687  27.192   3.935
  11     -536.5502442  1.6790        -534.8712386  2.4497        -537.3209327  13.365  11.710   2.581  41.457
   2     -537.3209327  3.7767        -533.5441957  2.3030        -535.8471680  21.143  14.831   4.547  23.532

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

 Elapsed time=                               386.84
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            128015 time=         255.50 %= 66.0
 OPTIM> # of energy+gradient+Hessian calls=      1275 time=          71.12 %= 18.4
