
 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 05/23/2012 at 21:32:39
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
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>  654 Cartesian coordinates will be optimised for  218 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 =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -445.3550418     RMS force=    0.9555857342E-06
 OPTIM> Final energy  =    -448.8616561     RMS force=    0.9287234171E-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=     5705.1    
 decide> The unconnected minima in the chain and their distances are:
     2       17.87     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2775 Dev= 0.69% S= 19.20 time= 6.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  29.97

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1269 steps. Energy=    -445.3550418       time=      15.81
 Minus side of path:                    1564 steps. Energy=    -448.8118990       time=      18.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3550418  1.6119         -443.7431649  5.0687         -448.8118990  25.948  24.776   7.017  31.067
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     7636.1    
 decide> The unconnected minima in the chain and their distances are:
     2       19.69     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1457 Dev= 0.10% S= 20.33 time= 6.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  42.15

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1251 steps. Energy=    -453.7000534       time=      12.93
 Minus side of path:                    1253 steps. Energy=    -450.7336739       time=      13.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7000534  5.3796         -448.3204535  2.4132         -450.7336739  10.195   8.429  18.725  11.642
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     11410.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.87     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.2652 Dev= 5.18% S= 22.65 time= 139.01
 Following    3 images are candidates for TS:    3   11   23  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         17
 DNEB run yielded 3 true transition state(s) time=  64.37
 isnewts> transition state is the same as number        1 energy=     -443.7431648837
 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:                    1270 steps. Energy=    -445.3550418       time=      13.86
 Minus side of path:                    1596 steps. Energy=    -448.8118990       time=      20.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3550418  1.6119         -443.7431649  5.0687         -448.8118990  25.951  24.781   6.980  31.233
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1500 steps. Energy=    -449.5791976       time=      19.31
 Minus side of path:                    1279 steps. Energy=    -450.3751941       time=      15.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5791976  3.0737         -446.5054494  3.8697         -450.3751941  26.778  25.238   4.963  43.927
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1269 steps. Energy=    -450.7274468       time=      15.09
 Minus side of path:                    1265 steps. Energy=    -448.8616561       time=      15.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.7274468  1.9269         -448.8004982 0.61158E-01     -448.8616561   1.868   1.667  77.271   2.821
        *NEW* (Placed in 8)                                     Known (#2)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3053.1    
 decide> The unconnected minima in the chain and their distances are:
     8       14.50     7     6        1.51     3 
 

 tryconnect> 140-iteration DNEB run for minima 7_U and 8_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0405 Dev= 0.08% S= 14.62 time= 4.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  32.17

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1299 steps. Energy=    -450.3751941       time=      13.81
 Minus side of path:                    1289 steps. Energy=    -450.3790438       time=      13.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3751941 0.12453         -450.2506628 0.12838         -450.3790438   8.716   7.922   3.919  55.626
        Known (#7)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0611 Dev= 0.40% S= 1.76 time= 1.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=  17.90

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1193 steps. Energy=    -449.5791976       time=      12.56
 Minus side of path:                    1210 steps. Energy=    -448.8118990       time=      12.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5791976  1.5235         -448.0556511 0.75625         -448.8118990   1.761   1.508 199.501   1.093
        Known (#6)                                              Known (#3)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3606.1    
 decide> The unconnected minima in the chain and their distances are:
     2       15.33     7 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 7_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1545 Dev= 0.52% S= 15.62 time= 4.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  26.84
 isnewts> transition state is the same as number        6 energy=     -450.2506628017
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1281 steps. Energy=    -450.3751941       time=      13.91
 Minus side of path:                    1293 steps. Energy=    -450.3790438       time=      14.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3751941 0.12453         -450.2506628 0.12838         -450.3790438   8.716   7.922   3.919  55.628
        Known (#7)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     5204.4    
 decide> The unconnected minima in the chain and their distances are:
     8       17.33     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2287 Dev= 0.63% S= 18.94 time= 6.86
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  28.44

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1266 steps. Energy=    -446.0826232       time=      16.15
 Minus side of path:                    1514 steps. Energy=    -449.5791976       time=      23.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.0826232  1.6102         -444.4724527  5.1067         -449.5791976  25.684  24.531   7.046  30.940
        *NEW* (Placed in 10)                                    Known (#6)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4899.4    
 decide> The unconnected minima in the chain and their distances are:
     8       16.98    10 
 

 tryconnect> 175-iteration DNEB run for minima 8_F and 10_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2228 Dev= 0.90% S= 18.68 time= 7.13
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  29.39
 isnewts> transition state is the same as number        9 energy=     -444.4724526605
 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:                    1285 steps. Energy=    -446.0826232       time=      16.62
 Minus side of path:                    1506 steps. Energy=    -449.5791976       time=      18.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.0826232  1.6102         -444.4724527  5.1067         -449.5791976  25.684  24.532   7.036  30.985
        Known (#10)                                             Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     5437.9    
 decide> The unconnected minima in the chain and their distances are:
     2       17.59    10 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 10_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1916 Dev= 1.03% S= 19.18 time= 6.85
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  25.96
 isnewts> transition state is the same as number        9 energy=     -444.4724526605
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6099.4    
 decide> The unconnected minima in the chain and their distances are:
     8       14.50     7 
 

 tryconnect> 805-iteration DNEB run for minima 7_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0037 Dev= 4.93% S= 16.62 time= 141.38
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  28.45
 isnewts> transition state is the same as number        6 energy=     -450.2506628015
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     6509.4    
 decide> The unconnected minima in the chain and their distances are:
     8       18.67     9 
 

 tryconnect> 175-iteration DNEB run for minima 8_F and 9_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.8238 Dev= 0.14% S= 19.00 time= 6.94
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  35.64

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1233 steps. Energy=    -450.6734598       time=      13.10
 Minus side of path:                    1285 steps. Energy=    -450.3790438       time=      13.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6734598 0.46588         -450.2075791 0.17146         -450.3790438  21.231  20.700   4.407  49.470
        *NEW* (Placed in 11)                                    Known (#9)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     271.89    
 decide> The unconnected minima in the chain and their distances are:
     8        6.48    11 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0163 Dev= 0.01% S= 6.48 time= 1.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  21.95

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1224 steps. Energy=    -450.6734598       time=      13.20
 Minus side of path:                    1267 steps. Energy=    -450.7274468       time=      13.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6734598 0.20091E-01     -450.6533685 0.74078E-01     -450.7274468   6.675   6.479   4.092  53.280
        Known (#11)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -445.3550418  1.6119        -443.7431649  5.0687        -448.8118990  25.948  24.776   7.017  31.067
   7     -448.8118990 0.75625        -448.0556511  1.5235        -449.5791976   1.761   1.508 199.501   1.093
   4     -449.5791976  3.0737        -446.5054494  3.8697        -450.3751941  26.778  25.238   4.963  43.927
   6     -450.3751941 0.12453        -450.2506628 0.12838        -450.3790438   8.716   7.922   3.919  55.626
  11     -450.3790438 0.17146        -450.2075791 0.46588        -450.6734598  21.231  20.700   4.407  49.470
  12     -450.6734598 0.20091E-01    -450.6533685 0.74078E-01    -450.7274468   6.675   6.479   4.092  53.280
   5     -450.7274468  1.9269        -448.8004982 0.61158E-01    -448.8616561   1.868   1.667  77.271   2.821

 Number of TS in the path       =      7
 Number of cycles               =     11

 Elapsed time=                              1086.72
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             93897 time=         705.35 %= 64.9
 OPTIM> # of energy+gradient+Hessian calls=       406 time=         117.79 %= 10.8
