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

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

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

| Run on 05/24/2012 at 10:59:44
  [-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=    -529.8728231     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      5.568374182    
 Double-ended search iterations= 140 RMS= 0.7971 Dev= 2.16% S= 18.89 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.15

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     657 steps. Energy=    -530.9975087       time=       1.64
 Minus side of path:                     756 steps. Energy=    -529.3520802       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  3.9156         -527.0819494  2.2701         -529.3520802  20.323  12.403   9.174  11.664
        *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=     3511.7    
 decide> The unconnected minima in the chain and their distances are:
     2        7.51     4     4       14.56     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6914 Dev= 0.30% S= 7.85 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.92

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     617 steps. Energy=    -527.5497216       time=       1.55
 Minus side of path:                     714 steps. Energy=    -530.9975087       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.5497216 0.52461E-02     -527.5444755  3.4530         -530.9975087  10.671  10.198   3.352  31.925
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.8273 Dev= 1.63% S= 19.23 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.02
 isnewts> transition state is the same as number        1 energy=     -527.0819494453
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     659 steps. Energy=    -530.9975087       time=       1.64
 Minus side of path:                     733 steps. Energy=    -529.3520802       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  3.9156         -527.0819494  2.2701         -529.3520802  20.331  12.433   9.021  11.861
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5366.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.90     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.1401 Dev= 2.56% S= 24.31 time= 37.05
 Following    3 images are candidates for TS:    8   13   18  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         37
 DNEB run yielded 3 true transition state(s) time=  15.25
 isnewts> transition state is the same as number        1 energy=     -527.0819494448
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        1 energy=     -527.0819494449
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     628 steps. Energy=    -529.8728231       time=       1.55
 Minus side of path:                     690 steps. Energy=    -530.9975087       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231  1.5015         -528.3713638  2.6261         -530.9975087  18.752  17.273   4.323  24.753
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     974.83    
 decide> The unconnected minima in the chain and their distances are:
     6        9.92     1 
 

 checkpair> Energies of the minima in the pair     1    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 4.7514 Dev= 3.09% S= 14.59 time= 0.29
 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=  23.95
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1949.7    
 decide> The unconnected minima in the chain and their distances are:
     6        9.92     1 
 

 checkpair> Energies of the minima in the pair     1    6 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 1_S and 6_F using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 770 RMS= 0.7584 Dev= 4.95% S= 19.28 time= 32.85
 Following    2 images are candidates for TS:    9   13  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=  10.78
 isnewts> transition state is the same as number        1 energy=     -527.0819494447
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     706 steps. Energy=    -530.5995294       time=       1.82
 Minus side of path:                     593 steps. Energy=    -529.8728231       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5995294  9.3473         -521.2522558  8.6206         -529.8728231  10.119   9.537   5.327  20.087
        *NEW* (Placed in 7)                                     Known (#6)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2363.1    
 decide> The unconnected minima in the chain and their distances are:
     7       13.32     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 2.0814 Dev= 0.69% S= 18.29 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.60

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     643 steps. Energy=    -533.0549670       time=       1.59
 Minus side of path:                     630 steps. Energy=    -532.9220231       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  6.1566         -526.8984162  6.0236         -532.9220231  21.030  10.441  15.137   7.069
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2131.3    
 decide> The unconnected minima in the chain and their distances are:
     7        7.71     9     8       11.87     1 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.5488 Dev= 0.02% S= 8.13 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     551 steps. Energy=    -530.5995294       time=       1.36
 Minus side of path:                     559 steps. Energy=    -533.0549670       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5995294 0.25727         -530.3422606  2.7127         -533.0549670   7.928   7.425   2.336  45.806
        Known (#7)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F 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= 0.6056 Dev= 0.31% S= 12.75 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.60

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     565 steps. Energy=    -530.4519442       time=       1.40
 Minus side of path:                     582 steps. Energy=    -532.9220231       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4519442 0.21858         -530.2333633  2.6887         -532.9220231   7.663   6.938   2.822  37.915
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     444.69    
 decide> The unconnected minima in the chain and their distances are:
    10        2.89     9     8        2.89    12    11        7.35     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5345 Dev= 0.44% S= 3.54 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   8.05

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     590 steps. Energy=    -532.0623812       time=       1.46
 Minus side of path:                     570 steps. Energy=    -533.0549670       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0623812 0.74173         -531.3206531  1.7343         -533.0549670  12.293  11.724   5.341  20.033
        *NEW* (Placed in 13)                                    Known (#10)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2456 Dev= 0.13% S= 3.56 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  18.18

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     701 steps. Energy=    -532.9691188       time=       1.76
 Minus side of path:                     614 steps. Energy=    -531.8494768       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188  1.4745         -531.4946684 0.35481         -531.8494768  18.123  16.268   6.599  16.215
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0840 Dev= 0.01% S= 7.38 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     600 steps. Energy=    -530.4519442       time=       1.48
 Minus side of path:                     591 steps. Energy=    -529.8728231       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4519442 0.60351         -529.8484309 0.24392E-01     -529.8728231   7.591   7.346   3.511  30.479
        Known (#11)                                             Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     96.465    
 decide> The unconnected minima in the chain and their distances are:
    10        2.89     9     8        2.89    12 
 

 tryconnect> 210-iteration DNEB run for minima 9_U and 10_F using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.0673 Dev= 3.03% S= 4.08 time= 2.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.02

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     554 steps. Energy=    -533.0549670       time=       1.35
 Minus side of path:                     536 steps. Energy=    -532.9220231       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  8.5161         -524.5388196  8.3832         -532.9220231   3.328   2.890  49.819   2.148
        Known (#10)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 8_F and 12_S using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.0568 Dev= 1.91% S= 4.08 time= 2.55
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.00

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     542 steps. Energy=    -532.9220231       time=       1.32
 Minus side of path:                     558 steps. Energy=    -533.0549670       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231  8.3832         -524.5388196  8.5161         -533.0549670   3.328   2.890  49.821   2.148
        Known (#12)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -529.8728231 0.24392E-01    -529.8484309 0.60351        -530.4519442   7.591   7.346   3.511  30.479
   8     -530.4519442 0.21858        -530.2333633  2.6887        -532.9220231   7.663   6.938   2.822  37.915
  13     -532.9220231  8.3832        -524.5388196  8.5161        -533.0549670   3.328   2.890  49.821   2.148
   6     -533.0549670  6.1566        -526.8984162  6.0236        -532.9220231  21.030  10.441  15.137   7.069
  12     -532.9220231  8.3832        -524.5388196  8.5161        -533.0549670   3.328   2.890  49.819   2.148
   7     -533.0549670  2.7127        -530.3422606 0.25727        -530.5995294   7.928   7.425   2.336  45.806
   5     -530.5995294  9.3473        -521.2522558  8.6206        -529.8728231  10.119   9.537   5.327  20.087
   4     -529.8728231  1.5015        -528.3713638  2.6261        -530.9975087  18.752  17.273   4.323  24.753
   2     -530.9975087  3.4530        -527.5444755 0.52461E-02    -527.5497216  10.671  10.198   3.352  31.925

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

 Elapsed time=                               235.39
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             69480 time=         138.33 %= 58.8
 OPTIM> # of energy+gradient+Hessian calls=      1036 time=          55.63 %= 23.6
