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

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

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

| Run on 05/28/2012 at 09:38:47
  [-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=    -533.9518424     RMS force=    0.8498966795E-06
 OPTIM> Final energy  =    -534.2250045     RMS force=    0.9360332372E-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=     20438.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.34     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 280 RMS= 0.2645 Dev= 1.01% S= 33.90 time= 4.48
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     40877.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.34     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.1544 Dev= 4.54% S= 42.57 time= 36.89
 Following    2 images are candidates for TS:   11   18  
 Converged to TS (number of iterations):         93
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=  15.01

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     607 steps. Energy=    -534.3807549       time=       1.46
 Minus side of path:                     643 steps. Energy=    -535.0002212       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3807549 0.14061         -534.2401483 0.76007         -535.0002212   7.541   5.711  18.470   5.793
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     654 steps. Energy=    -534.1148070       time=       1.59
 Minus side of path:                     656 steps. Energy=    -534.2459137       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1148070  5.2323         -528.8824943  5.3634         -534.2459137  17.180  10.304  14.842   7.209
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     26413.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.26     3     3       29.07     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.8920 Dev= 1.16% S= 16.02 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     802 steps. Energy=    -534.4788870       time=       2.07
 Minus side of path:                     680 steps. Energy=    -534.3807549       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4788870 0.62732         -533.8515656 0.52919         -534.3807549  21.849   5.213   4.910  21.793
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.1975 Dev= 1.31% S= 33.92 time= 4.51
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   9.15

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     549 steps. Energy=    -535.3441868       time=       1.30
 Minus side of path:                     586 steps. Energy=    -535.2356338       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3441868 0.35812         -534.9860704 0.24956         -535.2356338   5.017   4.793   4.426  24.178
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     19331.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.81     9     9       26.05     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 3.8960 Dev= 1.70% S= 17.18 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.33

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     535 steps. Energy=    -535.4423823       time=       1.27
 Minus side of path:                     557 steps. Energy=    -535.8923950       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4423823 0.95842         -534.4839589  1.4084         -535.8923950   6.088   4.793   7.437  14.388
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 9_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.2069 Dev= 0.86% S= 29.98 time= 3.43
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1085 steps. Energy=    -537.2935087       time=       3.00
 Minus side of path:                     611 steps. Energy=    -535.2356338       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.2935087  6.4762         -530.8173199  4.4183         -535.2356338  40.551  35.248   2.835  37.746
        *NEW* (Placed in 12)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     9322.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.36     7     4        7.08     9    12       19.58     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 3.2108 Dev= 2.38% S= 16.25 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.98

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     754 steps. Energy=    -534.4788870       time=       1.89
 Minus side of path:                     788 steps. Energy=    -534.2250045       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4788870  3.7256         -530.7532813  3.4717         -534.2250045  21.427  11.505  10.048  10.649
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4265 Dev= 0.11% S= 7.48 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  11.78

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     627 steps. Energy=    -535.2356338       time=       1.52
 Minus side of path:                     620 steps. Energy=    -533.2717041       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2356338  2.1129         -533.1227246 0.14898         -533.2717041  14.796  13.804   2.187  48.925
        Known (#9)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 12_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1359 Dev= 0.94% S= 21.30 time= 1.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     626 steps. Energy=    -534.8367195       time=       1.52
 Minus side of path:                     655 steps. Energy=    -537.2935087       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8367195 0.71660         -534.1201211  3.1734         -537.2935087   8.107   7.058  11.512   9.295
        *NEW* (Placed in 14)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     4983.8    
 decide> The unconnected minima in the chain and their distances are:
     4        7.61     8    14       16.56     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2649 Dev= 0.14% S= 8.00 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.20
 isnewts> transition state is the same as number        4 energy=     -534.9860703548
 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:                     602 steps. Energy=    -535.2356338       time=       1.47
 Minus side of path:                     562 steps. Energy=    -535.3441868       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2356338 0.24956         -534.9860704 0.35812         -535.3441868   5.017   4.793   4.425  24.180
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 14_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2002 Dev= 0.19% S= 16.89 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.36

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     619 steps. Energy=    -533.5749738       time=       1.50
 Minus side of path:                     667 steps. Energy=    -534.8367195       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5749738 0.23755E-01     -533.5512184  1.2855         -534.8367195  12.459  11.719   2.933  36.483
        *NEW* (Placed in 15)                                    Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     908.66    
 decide> The unconnected minima in the chain and their distances are:
     4        7.08     9    15        5.83     1 
 

 tryconnect> 560-iteration DNEB run for minima 4_F and 9_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 560 RMS= 0.0285 Dev= 4.63% S= 10.15 time= 17.98
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     566 steps. Energy=    -535.4423823       time=       1.36
 Minus side of path:                     551 steps. Energy=    -535.3441868       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4423823  7.4323         -528.0100645  7.3341         -535.3441868   4.836   4.242  19.097   5.603
        *NEW* (Placed in 16)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1364 Dev= 0.02% S= 5.89 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.65

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     593 steps. Energy=    -533.5749738       time=       1.43
 Minus side of path:                     582 steps. Energy=    -533.9518424       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5749738 0.12845E-01     -533.5621284 0.38971         -533.9518424   5.905   5.833   4.226  25.318
        Known (#15)                                             Known (#1)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     210.97    
 decide> The unconnected minima in the chain and their distances are:
     4        5.95    16 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4132 Dev= 0.06% S= 6.01 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.80

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     614 steps. Energy=    -535.0002212       time=       1.48
 Minus side of path:                     555 steps. Energy=    -535.4423823       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0002212 0.65739E-01     -534.9344820 0.50790         -535.4423823   7.296   5.954   3.645  29.353
        Known (#4)                                              Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -533.9518424 0.38971        -533.5621284 0.12845E-01    -533.5749738   5.905   5.833   4.226  25.318
  11     -533.5749738 0.23755E-01    -533.5512184  1.2855        -534.8367195  12.459  11.719   2.933  36.483
   9     -534.8367195 0.71660        -534.1201211  3.1734        -537.2935087   8.107   7.058  11.512   9.295
   6     -537.2935087  6.4762        -530.8173199  4.4183        -535.2356338  40.551  35.248   2.835  37.746
   4     -535.2356338 0.24956        -534.9860704 0.35812        -535.3441868   5.017   4.793   4.426  24.178
  12     -535.3441868  7.3341        -528.0100645  7.4323        -535.4423823   4.836   4.242  19.097   5.603
  14     -535.4423823 0.50790        -534.9344820 0.65739E-01    -535.0002212   7.296   5.954   3.645  29.353
   1     -535.0002212 0.76007        -534.2401483 0.14061        -534.3807549   7.541   5.711  18.470   5.793
   3     -534.3807549 0.52919        -533.8515656 0.62732        -534.4788870  21.849   5.213   4.910  21.793
   7     -534.4788870  3.7256        -530.7532813  3.4717        -534.2250045  21.427  11.505  10.048  10.649

 Number of TS in the path       =     10
 Number of cycles               =      8

 Elapsed time=                               228.21
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             67583 time=         133.55 %= 58.5
 OPTIM> # of energy+gradient+Hessian calls=       987 time=          52.92 %= 23.2
