
 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 17:42:53
  [-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> 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=    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
 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:         0.05000       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=    -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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      18.34144707    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5722.6    
 decide> The unconnected minima in the chain and their distances are:
     2       17.87     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=   164
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    140 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    165 steps, energy/image=    -435.2170295     RMS=.5445869812     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   22.09     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 1.2044 Dev= 1.10% S= 19.40 time= 9.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  25.39

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1576 steps. Energy=    -448.8118990       time=      22.70
 Minus side of path:                    1282 steps. Energy=    -445.3550418       time=      17.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8118990  5.0687         -443.7431649  1.6119         -445.3550418  25.948  24.776   7.013  31.083
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms   133  134 from     0.11332E-01 to     0.12016E-01 ref=     2.2510    
 checkperc> Increasing con cutoff atoms   197  198 from     0.10302E-01 to     0.10436E-01 ref=     2.1313    
 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=     7659.5    
 decide> The unconnected minima in the chain and their distances are:
     2       19.69     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   138
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    118 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    143 steps, energy/image=    -416.6118733     RMS=11.77325097     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   25.18     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.0661 Dev= 0.89% S= 20.90 time= 12.95
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  49.46

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1259 steps. Energy=    -453.7000534       time=      15.26
 Minus side of path:                    1288 steps. Energy=    -450.7336739       time=      13.98

         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  18.724  11.643
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms   105  107 from     0.46358E-02 to     0.46427E-02 ref=     1.4721    
 checkperc> Increasing con cutoff atoms   110  113 from     0.13480E-01 to     0.16628E-01 ref=     2.0157    
 checkperc> Increasing con cutoff atoms   110  114 from     0.21431E-01 to     0.25809E-01 ref=     2.4980    
 checkperc> Increasing con cutoff atoms   111  113 from     0.88887E-02 to     0.10277E-01 ref=     3.1349    
 checkperc> Increasing con cutoff atoms   111  114 from     0.43294E-01 to     0.55665E-01 ref=     2.8587    
 checkperc> Increasing con cutoff atoms   112  132 from     0.44194E-01 to     0.51921E-01 ref=     2.5010    
 checkperc> Increasing con cutoff atoms   113  114 from     0.16471E-01 to     0.21988E-01 ref=     2.1349    
 checkperc> Increasing con cutoff atoms   119  120 from     0.30344E-02 to     0.30833E-02 ref=     1.0881    
 checkperc> Increasing con cutoff atoms   142  145 from     0.92607E-02 to     0.96239E-02 ref=     2.1166    
 checkperc> Increasing con cutoff atoms   172  174 from     0.51594E-02 to     0.56764E-02 ref=     1.4691    
 checkperc> Increasing con cutoff atoms   172  194 from     0.39684E-01 to     0.62928E-01 ref=     2.5052    
 checkperc> Increasing con cutoff atoms   173  174 from     0.15467E-01 to     0.17429E-01 ref=     2.1254    
 checkperc> Increasing con cutoff atoms   174  194 from     0.67019E-02 to     0.70971E-02 ref=     1.5458    
 checkperc> Increasing con cutoff atoms   174  195 from     0.13090E-01 to     0.13955E-01 ref=     2.4201    
 checkperc> Increasing con cutoff atoms   105  107 from     0.46427E-02 to     0.49867E-02 ref=     1.4721    
 checkperc> Increasing con cutoff atoms   110  113 from     0.16628E-01 to     0.18109E-01 ref=     2.0157    
 checkperc> Increasing con cutoff atoms   110  114 from     0.25809E-01 to     0.28616E-01 ref=     2.4980    
 checkperc> Increasing con cutoff atoms   111  113 from     0.10277E-01 to     0.10999E-01 ref=     3.1349    
 checkperc> Increasing con cutoff atoms   111  114 from     0.55665E-01 to     0.62526E-01 ref=     2.8587    
 checkperc> Increasing con cutoff atoms   112  114 from     0.53044E-02 to     0.55380E-02 ref=     1.4748    
 checkperc> Increasing con cutoff atoms   112  132 from     0.51921E-01 to     0.54885E-01 ref=     2.5010    
 checkperc> Increasing con cutoff atoms   113  114 from     0.21988E-01 to     0.24993E-01 ref=     2.1349    
 checkperc> Increasing con cutoff atoms   114  133 from     0.15603E-01 to     0.17102E-01 ref=     2.4227    
 checkperc> Increasing con cutoff atoms   115  116 from     0.19931E-01 to     0.21060E-01 ref=     2.1553    
 checkperc> Increasing con cutoff atoms   136  157 from     0.16072E-01 to     0.18541E-01 ref=     2.4172    
 checkperc> Increasing con cutoff atoms   142  145 from     0.96239E-02 to     0.10082E-01 ref=     2.1166    
 checkperc> Increasing con cutoff atoms   170  171 from     0.21045E-02 to     0.21532E-02 ref=     1.2325    
 checkperc> Increasing con cutoff atoms   172  175 from     0.20181E-01 to     0.21564E-01 ref=     2.0859    
 checkperc> Increasing con cutoff atoms   182  189 from     0.51983E-02 to     0.55136E-02 ref=     4.1377    
 checkperc> Increasing con cutoff atoms   182  190 from     0.71637E-02 to     0.76153E-02 ref=     5.2154    
 checkperc> Increasing con cutoff atoms   184  189 from     0.51177E-02 to     0.54028E-02 ref=     2.7856    
 checkperc> Increasing con cutoff atoms   184  190 from     0.72820E-02 to     0.75659E-02 ref=     3.8659    
 checkperc> Increasing con cutoff atoms   185  190 from     0.59343E-02 to     0.60085E-02 ref=     3.4069    
 checkperc> Increasing con cutoff atoms   194  195 from     0.13883E-02 to     0.14143E-02 ref=     1.2358    
 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=     11445.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.87     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F 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=   164
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    861 fraction=    0.990000 images=    15 time=       1.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    886 steps, energy/image=    -433.6089127     RMS=.9454904059     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   35.20     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0396 Dev= 4.88% S= 27.78 time= 138.05
 Following    3 images are candidates for TS:    3    8   16  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):         18
 DNEB run yielded 3 true transition state(s) time=  91.16
 isnewts> transition state is the same as number        1 energy=     -443.7431648821
 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:                    1603 steps. Energy=    -448.8118990       time=      18.29
 Minus side of path:                    1296 steps. Energy=    -445.3550418       time=      13.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8118990  5.0687         -443.7431649  1.6119         -445.3550418  25.950  24.779   6.988  31.197
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1316 steps. Energy=    -448.9322512       time=      13.76
 Minus side of path:                    1233 steps. Energy=    -448.5262603       time=      12.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9322512 0.62046         -448.3117955 0.21446         -448.5262603  12.893  11.469   2.918  74.715
        *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:                    1275 steps. Energy=    -448.5262603       time=      13.16
 Minus side of path:                    1292 steps. Energy=    -448.8616561       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.5262603  2.3202         -446.2060224  2.6556         -448.8616561  10.650   6.693  36.335   6.000
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4759.3    
 decide> The unconnected minima in the chain and their distances are:
     7       16.80     1 
 

 tryconnect> Interpolation for minima 1_S and 7_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=   168
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -380.4865201     RMS=16.97765170     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   26.29     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 245 RMS= 0.0691 Dev= 2.03% S= 17.58 time= 12.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  25.23
 isnewts> transition state is the same as number        1 energy=     -443.7431648837
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     7324.4    
 decide> The unconnected minima in the chain and their distances are:
     7       19.40     3 
 

 tryconnect> Interpolation for minima 3_S and 7_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=   135
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -437.2828183     RMS=3.390328785     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   24.12     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0828 Dev= 1.02% S= 19.91 time= 12.97
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  24.73

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1293 steps. Energy=    -448.8118990       time=      15.95
 Minus side of path:                    1313 steps. Energy=    -448.5262603       time=      16.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8118990  1.5682         -447.2437106  1.2825         -448.5262603  21.529  19.404   3.293  66.202
        Known (#3)                                              Known (#7)
 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   7.013  31.083
   6     -448.8118990  1.5682        -447.2437106  1.2825        -448.5262603  21.529  19.404   3.293  66.202
   5     -448.5262603  2.3202        -446.2060224  2.6556        -448.8616561  10.650   6.693  36.335   6.000

 Number of TS in the path       =      3
 Number of cycles               =      5

 Elapsed time=                               598.77
 OPTIM> # of energy calls=                         10 time=           0.07 %=  0.0
 OPTIM> # of energy+gradient calls=             51511 time=         382.26 %= 63.8
 OPTIM> # of energy+gradient+Hessian calls=       237 time=          69.18 %= 11.6
