
 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 05/27/2012 at 22:16:02
  [-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> Constraint potential parameters read from file congeom.dat
 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      71.22131974    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2724.5    
 decide> The unconnected minima in the chain and their distances are:
     2       13.90     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   104
 intlbfgs> Backtracking      2 steps, current active atoms=   104
 intlbfgs> switch on true potential at step   1180 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1205 steps, energy/image=    -405.3110114     RMS=18.73356555     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   25.58     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.1423 Dev= 2.14% S= 21.95 time= 3.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.04

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     656 steps. Energy=    -530.9975087       time=       1.70
 Minus side of path:                     737 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  20.324  12.406   9.158  11.683
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    17   21 from     0.70920E-02 to     0.76863E-02 ref=     2.0304    
 checkperc> Increasing con cutoff atoms    34   35 from     0.64999E-02 to     0.81385E-02 ref=     1.7593    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.60057E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.15931E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.31558E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.12488E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.10461E-01 to     0.16406E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    93   94 from     0.12524E-02 to     0.19667E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   95 from     0.38101E-02 to     0.52333E-02 ref=     2.1635    
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.71180E-02 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    95   98 from     0.35988E-02 to     0.47445E-02 ref=     3.4236    
 checkperc> Increasing con cutoff atoms    95   99 from     0.11267E-01 to     0.13200E-01 ref=     4.5640    
 checkperc> Increasing con cutoff atoms    95  104 from     0.65424E-02 to     0.65810E-02 ref=     4.3119    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2705.4    
 decide> The unconnected minima in the chain and their distances are:
     2       10.19     3     4       11.79     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     39 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     64 steps, energy/image=    -491.0900760     RMS=17.09551781     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   16.58     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 1.3800 Dev= 0.48% S= 10.57 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.41

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     596 steps. Energy=    -527.5497216       time=       1.44
 Minus side of path:                     720 steps. Energy=    -530.9975087       time=       1.81

         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   3.345  31.990
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -471.0719857     RMS=17.44459860     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   17.58     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.1855 Dev= 0.90% S= 12.56 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     736 steps. Energy=    -530.5995294       time=       1.86
 Minus side of path:                     679 steps. Energy=    -529.4054500       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5995294  2.0427         -528.5568463 0.84860         -529.4054500  21.267  19.446   3.664  29.200
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    17   21 from     0.76863E-02 to     0.83200E-02 ref=     2.0304    
 checkperc> Increasing con cutoff atoms    34   35 from     0.81385E-02 to     0.83268E-02 ref=     1.7593    
 checkperc> Increasing con cutoff atoms    58   70 from     0.26507E-01 to     0.28070E-01 ref=     2.1363    
 checkperc> Increasing con cutoff atoms    60   63 from     0.16439E-01 to     0.16731E-01 ref=     3.0449    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     870.57    
 decide> The unconnected minima in the chain and their distances are:
     4        0.81     6     5        9.54     1 
 

 tryconnect> Interpolation for minima 4_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -524.0461260     RMS=.5356722655E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   1.574     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.0183 Dev= 1.12% S= 0.81 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.13

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     593 steps. Energy=    -529.4054500       time=       1.43
 Minus side of path:                     559 steps. Energy=    -529.3520802       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500 0.54363E-01     -529.3510869 0.99334E-03     -529.3520802   0.813   0.812   6.387  16.754
        Known (#6)                                              Known (#4)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    79
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -514.3848162     RMS=11.31397118     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   15.90     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 140 RMS= 1.0432 Dev= 3.93% S= 10.11 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.08

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     581 steps. Energy=    -529.8728231       time=       1.39
 Minus side of path:                     595 steps. Energy=    -530.4519442       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231 0.24392E-01     -529.8484309 0.60351         -530.4519442   7.591   7.346   3.511  30.479
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     73.974    
 decide> The unconnected minima in the chain and their distances are:
     5        4.19     7 
 

 tryconnect> Interpolation for minima 5_F and 7_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -524.8919454     RMS=.3184070884     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   4.699     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4032 Dev= 1.79% S= 4.94 time= 0.29
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   8.18
 isnewts> transition state is the same as number        3 energy=     -528.5568462731
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     740 steps. Energy=    -530.5995294       time=       1.89
 Minus side of path:                     673 steps. Energy=    -529.4054500       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5995294  2.0427         -528.5568463 0.84860         -529.4054500  21.267  19.451   3.638  29.412
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     147.95    
 decide> The unconnected minima in the chain and their distances are:
     5        4.19     7 
 

 tryconnect> Interpolation for minima 5_F and 7_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -524.6346437     RMS=.8292059303     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   13.12     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.0744 Dev= 3.90% S= 5.68 time= 37.86
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.05

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     588 steps. Energy=    -530.5995294       time=       1.46
 Minus side of path:                     585 steps. Energy=    -530.4519442       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5995294  8.4800         -522.1194884  8.3325         -530.4519442   4.514   4.194  24.495   4.368
        Known (#5)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -529.8728231 0.24392E-01    -529.8484309 0.60351        -530.4519442   7.591   7.346   3.511  30.479
   7     -530.4519442  8.3325        -522.1194884  8.4800        -530.5995294   4.514   4.194  24.495   4.368
   3     -530.5995294  2.0427        -528.5568463 0.84860        -529.4054500  21.267  19.446   3.664  29.200
   4     -529.4054500 0.54363E-01    -529.3510869 0.99334E-03    -529.3520802   0.813   0.812   6.387  16.754
   1     -529.3520802  2.2701        -527.0819494  3.9156        -530.9975087  20.324  12.406   9.158  11.683
   2     -530.9975087  3.4530        -527.5444755 0.52461E-02    -527.5497216  10.671  10.198   3.345  31.990

 Number of TS in the path       =      6
 Number of cycles               =      5

 Elapsed time=                               103.37
 OPTIM> # of energy calls=                         14 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             37026 time=          74.01 %= 71.6
 OPTIM> # of energy+gradient+Hessian calls=       265 time=          14.54 %= 14.1
