
 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 17:42:26
  [-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=    -446.8620507     RMS force=    0.9301092485E-06
 OPTIM> Final energy  =    -447.6158803     RMS force=    0.9743639656E-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      55.33090148    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.15190E+06
 decide> The unconnected minima in the chain and their distances are:
     2       53.30     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=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    441 fraction=    0.990000 images=     5 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    466 steps, energy/image=    -425.0984965     RMS=.7013400325     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   54.82     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 560 RMS= 0.0588 Dev= 5.33% S= 63.19 time= 68.26
 Following    3 images are candidates for TS:    6    8   14  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         32
 DNEB run yielded 3 true transition state(s) time=  99.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1808 steps. Energy=    -446.8620507       time=      26.22
 Minus side of path:                    1347 steps. Energy=    -448.6153288       time=      16.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8620507  3.1933         -443.6687983  4.9465         -448.6153288  50.498  44.842   2.774  78.586
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    93   95 from     0.52079E-02 to     0.56148E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    93   98 from     0.30526E-01 to     0.30572E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    96   98 from     0.12986E-01 to     0.16758E-01 ref=     2.1307    
 checkperc> Increasing con cutoff atoms   105  109 from     0.16971E-01 to     0.17985E-01 ref=     2.1021    
 checkperc> Increasing con cutoff atoms   106  107 from     0.12127E-01 to     0.13079E-01 ref=     2.1383    
 checkperc> Increasing con cutoff atoms   107  114 from     0.25745E-01 to     0.26220E-01 ref=     3.8658    
 checkperc> Increasing con cutoff atoms   110  114 from     0.21431E-01 to     0.21799E-01 ref=     2.4980    
 checkperc> Increasing con cutoff atoms   146  147 from     0.12804E-02 to     0.13449E-02 ref=     1.4028    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1473 steps. Energy=    -450.1205114       time=      19.45
 Minus side of path:                    2451 steps. Energy=    -452.6295435       time=      37.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1205114  6.2222         -443.8983390  8.7312         -452.6295435  65.869  15.844   4.868  44.782
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    93  105 from     0.21551E-01 to     0.24332E-01 ref=     2.4736    
 checkperc> Increasing con cutoff atoms    93  107 from     0.22135E-01 to     0.36893E-01 ref=     3.8841    
 checkperc> Increasing con cutoff atoms   114  115 from     0.16531E-02 to     0.16547E-02 ref=     1.0908    
 checkperc> Increasing con cutoff atoms   142  143 from     0.16096E-02 to     0.16330E-02 ref=     1.0832    
 checkperc> Increasing con cutoff atoms   143  151 from     0.57929E-02 to     0.64285E-02 ref=     5.7139    
 checkperc> Increasing con cutoff atoms   143  152 from     0.64814E-02 to     0.70606E-02 ref=     6.7266    
 checkperc> Increasing con cutoff atoms   143  155 from     0.42723E-02 to     0.47132E-02 ref=     3.2991    
 checkperc> Increasing con cutoff atoms   149  153 from     0.19062E-02 to     0.19718E-02 ref=     2.4440    
 checkperc> Increasing con cutoff atoms   100  102 from     0.37963E-02 to     0.40368E-02 ref=     1.0119    
 checkperc> Increasing con cutoff atoms   107  111 from     0.19455E-01 to     0.20841E-01 ref=     2.4000    
 checkperc> Increasing con cutoff atoms   141  142 from     0.25831E-02 to     0.31924E-02 ref=     1.3526    
 checkperc> Increasing con cutoff atoms   141  143 from     0.62735E-02 to     0.11352E-01 ref=     2.1666    
 checkperc> Increasing con cutoff atoms   142  143 from     0.16330E-02 to     0.36953E-02 ref=     1.0832    
 checkperc> Increasing con cutoff atoms   142  151 from     0.50498E-02 to     0.57704E-02 ref=     4.6352    
 checkperc> Increasing con cutoff atoms   143  151 from     0.64285E-02 to     0.98502E-02 ref=     5.7139    
 checkperc> Increasing con cutoff atoms   143  152 from     0.70606E-02 to     0.10528E-01 ref=     6.7266    
 checkperc> Increasing con cutoff atoms   143  153 from     0.10006E-01 to     0.14219E-01 ref=     4.6833    
 checkperc> Increasing con cutoff atoms   143  155 from     0.47132E-02 to     0.88537E-02 ref=     3.2991    
 checkperc> Increasing con cutoff atoms   194  195 from     0.13883E-02 to     0.15364E-02 ref=     1.2358    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1332 steps. Energy=    -447.6158803       time=      15.62
 Minus side of path:                    1310 steps. Energy=    -450.1205114       time=      15.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.6158803 0.72526         -446.8906169  3.2299         -450.1205114  15.047  12.240   8.282  26.321
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     15491.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.90     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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    215 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    240 steps, energy/image=    -327.9974014     RMS=20.89871956     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   31.28     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.1216 Dev= 5.30% S= 29.76 time= 21.28
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         89
 DNEB run yielded 2 true transition state(s) time=  98.48
 isnewts> transition state is the same as number        3 energy=     -446.8906169268
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1324 steps. Energy=    -447.6158803       time=      17.49
 Minus side of path:                    1324 steps. Energy=    -450.1205114       time=      15.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.6158803 0.72526         -446.8906169  3.2299         -450.1205114  15.047  12.240   8.283  26.320
        Known (#2)                                              Known (#4)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1871 steps. Energy=    -454.5500971       time=      24.21
 Minus side of path:                    1400 steps. Energy=    -455.8519947       time=      14.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5500971  5.8855         -448.6646407  7.1874         -455.8519947  66.526  47.565   2.587  84.268
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    56   58 from     0.95776E-03 to     0.10029E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms    74   76 from     0.22234E-02 to     0.30210E-02 ref=     1.3386    
 checkperc> Increasing con cutoff atoms    93   96 from     0.12373E-01 to     0.14080E-01 ref=     2.1614    
 checkperc> Increasing con cutoff atoms    95   96 from     0.11582E-02 to     0.12209E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    96   97 from     0.63425E-02 to     0.79341E-02 ref=     1.7623    
 checkperc> Increasing con cutoff atoms    96   98 from     0.16758E-01 to     0.23288E-01 ref=     2.1307    
 checkperc> Increasing con cutoff atoms   114  133 from     0.15603E-01 to     0.16757E-01 ref=     2.4227    
 checkperc> Increasing con cutoff atoms   132  136 from     0.22286E-01 to     0.22520E-01 ref=     2.4948    
 checkperc> Increasing con cutoff atoms   142  149 from     0.41551E-02 to     0.42203E-02 ref=     4.6461    
 checkperc> Increasing con cutoff atoms   199  216 from     0.14047E-01 to     0.14118E-01 ref=     2.1141    
 checkperc> Increasing con cutoff atoms   203  204 from     0.20966E-02 to     0.21499E-02 ref=     1.0892    
 checkperc> Increasing con cutoff atoms   206  207 from     0.24998E-02 to     0.25157E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms   206  208 from     0.10005E-02 to     0.10427E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms   209  210 from     0.69360E-03 to     0.87401E-03 ref=     1.0945    
 checkperc> Increasing con cutoff atoms    56   58 from     0.10029E-02 to     0.14552E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms    93   95 from     0.56148E-02 to     0.77242E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    93   98 from     0.30572E-01 to     0.39750E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    95   96 from     0.12209E-02 to     0.20593E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    95   98 from     0.28864E-02 to     0.37170E-02 ref=     1.5283    
 checkperc> Increasing con cutoff atoms   108  109 from     0.70292E-02 to     0.15386E-01 ref=     1.7732    
 checkperc> Increasing con cutoff atoms   142  145 from     0.92607E-02 to     0.12882E-01 ref=     2.1166    
 checkperc> Increasing con cutoff atoms   143  145 from     0.16452E-01 to     0.22511E-01 ref=     2.5597    
 checkperc> Increasing con cutoff atoms   144  153 from     0.29222E-02 to     0.32848E-02 ref=     3.5413    
 checkperc> Increasing con cutoff atoms   144  155 from     0.48372E-02 to     0.49108E-02 ref=     2.2192    
 checkperc> Increasing con cutoff atoms   145  146 from     0.90979E-02 to     0.14854E-01 ref=     2.1355    
 checkperc> Increasing con cutoff atoms   145  147 from     0.18730E-01 to     0.19540E-01 ref=     2.9280    
 checkperc> Increasing con cutoff atoms   145  149 from     0.17640E-01 to     0.19171E-01 ref=     4.2884    
 checkperc> Increasing con cutoff atoms   145  151 from     0.15580E-01 to     0.15960E-01 ref=     4.9057    
 checkperc> Increasing con cutoff atoms   145  153 from     0.10347E-01 to     0.11809E-01 ref=     4.4769    
 checkperc> Increasing con cutoff atoms   146  155 from     0.27297E-02 to     0.29418E-02 ref=     1.4290    
 checkperc> Increasing con cutoff atoms   174  196 from     0.17789E-01 to     0.19543E-01 ref=     2.4677    
 checkperc> Increasing con cutoff atoms   189  191 from     0.90848E-03 to     0.12630E-02 ref=     1.4088    
 checkperc> Increasing con cutoff atoms   190  191 from     0.37636E-02 to     0.41222E-02 ref=     2.1606    
 checkperc> Increasing con cutoff atoms   199  216 from     0.14118E-01 to     0.14978E-01 ref=     2.1141    
 checkperc> Increasing con cutoff atoms   216  218 from     0.16374E-02 to     0.16970E-02 ref=     1.2536    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     30981.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.90     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    210 fraction=    0.990000 images=    15 time=       2.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    235 steps, energy/image=    -440.8780461     RMS=.7494235622     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   34.16     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0898 Dev= 3.14% S= 30.48 time= 138.44
 Following    2 images are candidates for TS:    5   15  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         81
 DNEB run yielded 2 true transition state(s) time=  99.06
 isnewts> transition state is the same as number        3 energy=     -446.8906169268
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        5 energy=     -448.6646407398
 tryconnect> Try the path again for ts      2 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:                    1934 steps. Energy=    -454.5500971       time=      33.60
 Minus side of path:                    1430 steps. Energy=    -455.8519947       time=      17.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5500971  5.8855         -448.6646407  7.1874         -455.8519947  66.516  47.567   2.601  83.826
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     37175.    
 decide> The unconnected minima in the chain and their distances are:
     4       33.34     3 
 

 tryconnect> Interpolation for minima 3_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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    280 fraction=    0.990000 images=     4 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    305 steps, energy/image=    -435.7724664     RMS=.4341461122     images=   5
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   41.42     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 420 RMS= 0.0675 Dev= 4.54% S= 37.39 time= 38.57
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=  61.58
 isnewts> transition state is the same as number        5 energy=     -448.6646407398
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     56836.    
 decide> The unconnected minima in the chain and their distances are:
     5       38.41     3 
 

 tryconnect> Interpolation for minima 3_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=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    261 fraction=    0.990000 images=     4 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    286 steps, energy/image=    -439.2894117     RMS=.6401217138     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   40.49     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0335 Dev= 3.04% S= 42.80 time= 37.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  36.79

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1328 steps. Energy=    -448.6153288       time=      14.02
 Minus side of path:                    1831 steps. Energy=    -452.6295435       time=      22.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6153288 0.63808         -447.9772490  4.6523         -452.6295435  47.524  38.423   2.253  96.761
        Known (#3)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -446.8620507  3.1933        -443.6687983  4.9465        -448.6153288  50.498  44.842   2.774  78.586
   7     -448.6153288 0.63808        -447.9772490  4.6523        -452.6295435  47.524  38.423   2.253  96.761
   2     -452.6295435  8.7312        -443.8983390  6.2222        -450.1205114  65.869  15.844   4.868  44.782
   3     -450.1205114  3.2299        -446.8906169 0.72526        -447.6158803  15.047  12.240   8.282  26.321

 Number of TS in the path       =      4
 Number of cycles               =      5

 Elapsed time=                              1004.14
 OPTIM> # of energy calls=                         10 time=           0.08 %=  0.0
 OPTIM> # of energy+gradient calls=             77895 time=         580.64 %= 57.8
 OPTIM> # of energy+gradient+Hessian calls=       465 time=         138.17 %= 13.8
