
 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 09:40:38
  [-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=    -529.2977480     RMS force=    0.9916472446E-06
 OPTIM> Final energy  =    -531.2788149     RMS force=    0.8938313991E-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=     26550.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.83     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.1363 Dev= 0.96% S= 35.46 time= 4.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  13.66

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     641 steps. Energy=    -531.8734201       time=       1.60
 Minus side of path:                     701 steps. Energy=    -531.9461311       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8734201  2.5976         -529.2758360  2.6703         -531.9461311  20.596  18.698   2.895  36.964
        *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=     22065.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.39     3     3       27.69     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6124 Dev= 0.43% S= 10.00 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     631 steps. Energy=    -532.1493765       time=       1.57
 Minus side of path:                     617 steps. Energy=    -531.8911926       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1493765  1.8335         -530.3158963  1.5753         -531.8911926   8.730   7.606   3.162  33.841
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 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= 0.6493 Dev= 0.88% S= 32.78 time= 4.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  10.46

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     737 steps. Energy=    -531.7615936       time=       1.89
 Minus side of path:                     788 steps. Energy=    -531.1180029       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7615936  3.4648         -528.2967504  2.8213         -531.1180029  32.996  30.363   1.718  62.300
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     2207.2    
 decide> The unconnected minima in the chain and their distances are:
     2        4.74     5     6        3.86     3     4       10.05     7     8       10.09     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5430 Dev= 1.65% S= 5.98 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     615 steps. Energy=    -532.1493765       time=       1.54
 Minus side of path:                     616 steps. Energy=    -531.2788149       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1493765  1.6511         -530.4982893 0.78053         -531.2788149   7.107   4.749  31.259   3.423
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0412 Dev= 0.06% S= 3.89 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     600 steps. Energy=    -531.8734201       time=       1.48
 Minus side of path:                     614 steps. Energy=    -531.8911926       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8734201 0.38605E-01     -531.8348147 0.56378E-01     -531.8911926   4.027   3.856   6.006  17.814
        Known (#3)                                              Known (#6)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 4_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 2.1932 Dev= 4.70% S= 15.75 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   8.63

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     633 steps. Energy=    -531.7615936       time=       1.58
 Minus side of path:                     693 steps. Energy=    -532.9091165       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7615936  1.3142         -530.4473847  2.4617         -532.9091165  17.257  15.477   3.948  27.103
        Known (#7)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2829 Dev= 0.15% S= 11.11 time= 0.64
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.64
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     4086.2    
 decide> The unconnected minima in the chain and their distances are:
     4       10.05     7     8       10.09     1 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 7_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.1069 Dev= 6.63% S= 23.63 time= 35.71
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     663 steps. Energy=    -533.4761191       time=       1.67
 Minus side of path:                     634 steps. Energy=    -531.7615936       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4761191  4.0024         -529.4737198  2.2879         -531.7615936  19.031  16.662   3.919  27.304
        *NEW* (Placed in 10)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.1124 Dev= 5.79% S= 15.92 time= 37.07
 Following    2 images are candidates for TS:    6   16  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=   6.21

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     585 steps. Energy=    -531.3899566       time=       1.43
 Minus side of path:                     681 steps. Energy=    -529.9905163       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3899566  1.9216         -529.4684011 0.52212         -529.9905163  11.678   9.651   2.510  42.633
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     598 steps. Energy=    -531.3899566       time=       1.46
 Minus side of path:                     663 steps. Energy=    -531.1180029       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3899566  8.5528         -522.8371948  8.2808         -531.1180029   8.938   7.711   3.090  34.627
        Known (#11)                                             Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     4749.6    
 decide> The unconnected minima in the chain and their distances are:
     4       16.17    10    11        8.06     1 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1601 Dev= 0.23% S= 17.14 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     652 steps. Energy=    -531.9461311       time=       1.62
 Minus side of path:                     695 steps. Energy=    -533.4761191       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9461311  1.2468         -530.6992942  2.7768         -533.4761191  18.737  16.245   3.973  26.934
        Known (#4)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3902 Dev= 0.37% S= 8.59 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.11
 isnewts> transition state is the same as number        8 energy=     -529.4684010663
 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:                     578 steps. Energy=    -531.3899566       time=       1.40
 Minus side of path:                     678 steps. Energy=    -529.9905163       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3899566  1.9216         -529.4684011 0.52212         -529.9905163  11.678   9.651   2.509  42.654
        Known (#11)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     732.34    
 decide> The unconnected minima in the chain and their distances are:
    12        9.01     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7470 Dev= 0.30% S= 9.67 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.38

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     648 steps. Energy=    -529.8430551       time=       1.60
 Minus side of path:                     622 steps. Energy=    -529.2977480       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8430551 0.76992         -529.0731397 0.22461         -529.2977480   7.652   4.899  30.807   3.473
        *NEW* (Placed in 13)                                    Known (#1)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     380.65    
 decide> The unconnected minima in the chain and their distances are:
    11        7.25    13 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3571 Dev= 0.03% S= 7.39 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.05
 isnewts> transition state is the same as number        8 energy=     -529.4684010662
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     490.09    
 decide> The unconnected minima in the chain and their distances are:
    12        7.88    13 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4453 Dev= 0.11% S= 7.91 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     596 steps. Energy=    -529.8430551       time=       1.45
 Minus side of path:                     627 steps. Energy=    -529.9905163       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8430551 0.46052E-01     -529.7970027 0.19351         -529.9905163   7.992   7.884   1.738  61.556
        Known (#13)                                             Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -529.2977480 0.22461        -529.0731397 0.76992        -529.8430551   7.652   4.899  30.807   3.473
  13     -529.8430551 0.46052E-01    -529.7970027 0.19351        -529.9905163   7.992   7.884   1.738  61.556
   8     -529.9905163 0.52212        -529.4684011  1.9216        -531.3899566  11.678   9.651   2.510  42.633
   9     -531.3899566  8.5528        -522.8371948  8.2808        -531.1180029   8.938   7.711   3.090  34.627
   3     -531.1180029  2.8213        -528.2967504  3.4648        -531.7615936  32.996  30.363   1.718  62.300
   7     -531.7615936  2.2879        -529.4737198  4.0024        -533.4761191  19.031  16.662   3.919  27.304
  10     -533.4761191  2.7768        -530.6992942  1.2468        -531.9461311  18.737  16.245   3.973  26.934
   1     -531.9461311  2.6703        -529.2758360  2.5976        -531.8734201  20.596  18.698   2.895  36.964
   5     -531.8734201 0.38605E-01    -531.8348147 0.56378E-01    -531.8911926   4.027   3.856   6.006  17.814
   2     -531.8911926  1.5753        -530.3158963  1.8335        -532.1493765   8.730   7.606   3.162  33.841
   4     -532.1493765  1.6511        -530.4982893 0.78053        -531.2788149   7.107   4.749  31.259   3.423

 Number of TS in the path       =     11
 Number of cycles               =      8

 Elapsed time=                               232.09
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             71977 time=         142.90 %= 61.6
 OPTIM> # of energy+gradient+Hessian calls=       920 time=          49.41 %= 21.3
