
 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 22:11:04
  [-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:         0.10000       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=    -450.1383146     RMS force=    0.9503218168E-06
 OPTIM> Final energy  =    -450.1554378     RMS force=    0.9581620243E-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      38.48747811    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     55165.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.03     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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    335 fraction=    0.990000 images=     4 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    360 steps, energy/image=    -413.4670006     RMS=.8759728442     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   40.98     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0606 Dev= 3.01% S= 43.89 time= 37.94
 Following    3 images are candidates for TS:    4    9   11  
 Converged to TS (number of iterations):         76
 Converged to TS (number of iterations):         79
 Converged to TS (number of iterations):         23
 DNEB run yielded 3 true transition state(s) time= 134.38

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1278 steps. Energy=    -450.1383146       time=      13.87
 Minus side of path:                    1424 steps. Energy=    -451.5125124       time=      15.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1383146 0.54341         -449.5949093  1.9176         -451.5125124  56.440  52.337   2.272  95.941
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    89   91 from     0.27058E-02 to     0.29147E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms    91   92 from     0.13137E-02 to     0.13204E-02 ref=     1.0112    
 checkperc> Increasing con cutoff atoms    93  105 from     0.21379E-01 to     0.21426E-01 ref=     2.4737    
 checkperc> Increasing con cutoff atoms    94  103 from     0.15929E-01 to     0.16558E-01 ref=     2.1442    
 checkperc> Increasing con cutoff atoms    96   98 from     0.11314E-01 to     0.12382E-01 ref=     2.1348    
 checkperc> Increasing con cutoff atoms   103  105 from     0.24848E-02 to     0.33702E-02 ref=     1.3413    
 checkperc> Increasing con cutoff atoms   114  134 from     0.21164E-01 to     0.22316E-01 ref=     2.4615    
 checkperc> Increasing con cutoff atoms   114  135 from     0.42792E-01 to     0.47154E-01 ref=     2.5465    
 checkperc> Increasing con cutoff atoms   126  131 from     0.60835E-01 to     0.61151E-01 ref=     2.4279    
 checkperc> Increasing con cutoff atoms   127  129 from     0.69941E-01 to     0.72189E-01 ref=     2.4498    
 checkperc> Increasing con cutoff atoms   142  150 from     0.44264E-02 to     0.73588E-02 ref=     5.6710    
 checkperc> Increasing con cutoff atoms   143  150 from     0.66074E-02 to     0.94671E-02 ref=     6.7214    
 checkperc> Increasing con cutoff atoms   144  150 from     0.83668E-02 to     0.90876E-02 ref=     4.6888    
 checkperc> Increasing con cutoff atoms   146  150 from     0.39281E-02 to     0.56060E-02 ref=     3.4055    
 checkperc> Increasing con cutoff atoms   147  150 from     0.56361E-02 to     0.79203E-02 ref=     2.1622    
 checkperc> Increasing con cutoff atoms   147  152 from     0.59393E-02 to     0.66843E-02 ref=     3.4074    
 checkperc> Increasing con cutoff atoms   149  151 from     0.13732E-02 to     0.15767E-02 ref=     1.4057    
 checkperc> Increasing con cutoff atoms   149  152 from     0.58702E-02 to     0.67868E-02 ref=     2.1558    
 checkperc> Increasing con cutoff atoms   150  151 from     0.49936E-02 to     0.60890E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms   150  152 from     0.97206E-02 to     0.12431E-01 ref=     2.4849    
 checkperc> Increasing con cutoff atoms   183  184 from     0.59094E-02 to     0.59404E-02 ref=     2.1324    
 checkperc> Increasing con cutoff atoms   183  189 from     0.89828E-02 to     0.90764E-02 ref=     4.9028    
 checkperc> Increasing con cutoff atoms   183  190 from     0.99458E-02 to     0.10051E-01 ref=     5.9822    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1464 steps. Energy=    -451.2817251       time=      16.65
 Minus side of path:                    1384 steps. Energy=    -452.4419066       time=      15.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2817251 0.48319         -450.7985401  1.6434         -452.4419066  29.507  26.261   2.187  99.689
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    95  100 from     0.87053E-02 to     0.91041E-02 ref=     2.4452    
 checkperc> Increasing con cutoff atoms    98  101 from     0.67831E-02 to     0.68133E-02 ref=     2.0112    
 checkperc> Increasing con cutoff atoms   122  129 from     0.77145E-01 to     0.81633E-01 ref=     2.7573    
 checkperc> Increasing con cutoff atoms    97  103 from     0.59811E-01 to     0.63219E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms   125  127 from     0.17296E-02 to     0.17409E-02 ref=     1.0932    
 checkperc> Increasing con cutoff atoms   144  145 from     0.57882E-02 to     0.58771E-02 ref=     1.0189    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1279 steps. Energy=    -450.1554378       time=      14.00
 Minus side of path:                    1292 steps. Energy=    -451.2817251       time=      15.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1554378 0.18259         -449.9728513  1.3089         -451.2817251  11.362  10.975   3.187  68.407
        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=     47966.    
 decide> The unconnected minima in the chain and their distances are:
     4       36.30     1 
 

 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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    346 fraction=    0.990000 images=     4 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    371 steps, energy/image=    -439.9523174     RMS=.4538025773     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   43.35     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 455 RMS= 0.0374 Dev= 1.77% S= 41.37 time= 44.72
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):        139
 DNEB run yielded 2 true transition state(s) time= 128.64

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    2033 steps. Energy=    -451.3336395       time=      31.72
 Minus side of path:                    1336 steps. Energy=    -450.1383146       time=      16.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3336395  1.9673         -449.3663245 0.77199         -450.1383146  64.465  32.875   2.164 100.732
        *NEW* (Placed in 6)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    89   94 from     0.10467     to     0.11717     ref=     2.7179    
 checkperc> Increasing con cutoff atoms    91   96 from     0.91575E-01 to     0.10144     ref=     2.6228    
 checkperc> Increasing con cutoff atoms    91   97 from     0.99994E-01 to     0.13852     ref=     2.6946    
 checkperc> Increasing con cutoff atoms    91   98 from     0.24750E-01 to     0.32362E-01 ref=     3.8220    
 checkperc> Increasing con cutoff atoms    94   98 from     0.83106E-01 to     0.11319     ref=     2.7614    
 checkperc> Increasing con cutoff atoms    97  103 from     0.63219E-01 to     0.67035E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms    98  103 from     0.13270     to     0.14120     ref=     3.0836    
 checkperc> Increasing con cutoff atoms   111  112 from     0.75275E-02 to     0.76254E-02 ref=     2.2534    
 checkperc> Increasing con cutoff atoms   125  129 from     0.15398E-01 to     0.15705E-01 ref=     2.0907    
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1391 steps. Energy=    -452.1430395       time=      14.93
 Minus side of path:                    1508 steps. Energy=    -452.4419066       time=      16.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1430395  1.2106         -450.9324766  1.5094         -452.4419066  74.394  67.747   2.136 102.062
        *NEW* (Placed in 7)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    54   76 from     0.17437E-01 to     0.17504E-01 ref=     2.4585    
 checkperc> Increasing con cutoff atoms    74   78 from     0.21168E-01 to     0.23179E-01 ref=     2.4859    
 checkperc> Increasing con cutoff atoms    75   78 from     0.51186E-01 to     0.55388E-01 ref=     2.8325    
 checkperc> Increasing con cutoff atoms    77   78 from     0.14646E-01 to     0.15736E-01 ref=     2.1287    
 checkperc> Increasing con cutoff atoms    85   86 from     0.15627E-01 to     0.16049E-01 ref=     2.1534    
 checkperc> Increasing con cutoff atoms   105  108 from     0.15511E-01 to     0.16125E-01 ref=     2.1048    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6206.3    
 decide> The unconnected minima in the chain and their distances are:
     2       18.36     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    127 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    152 steps, energy/image=    -392.6506926     RMS=16.03841052     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   24.61     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0823 Dev= 1.17% S= 19.54 time= 12.83
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  22.21
 isnewts> transition state is the same as number        3 energy=     -449.9728512993
 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:                    1288 steps. Energy=    -450.1554378       time=      13.69
 Minus side of path:                    1294 steps. Energy=    -451.2817251       time=      13.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1554378 0.18259         -449.9728513  1.3089         -451.2817251  11.362  10.975   3.188  68.384
        Known (#2)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     12413.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.36     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    139 fraction=    0.990000 images=    15 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    164 steps, energy/image=    -443.0706627     RMS=.7964720280     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   23.77     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0221 Dev= 5.28% S= 24.52 time= 137.26
 Following    2 images are candidates for TS:    2   10  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         62
 DNEB run yielded 2 true transition state(s) time=  61.04
 isnewts> transition state is the same as number        3 energy=     -449.9728512993
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        2 energy=     -450.7985401317
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1389 steps. Energy=    -452.4419066       time=      15.05
 Minus side of path:                    1481 steps. Energy=    -451.2817251       time=      16.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4419066  1.6434         -450.7985401 0.48319         -451.2817251  29.509  26.265   2.189  99.607
        Known (#5)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     14391.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.30     6 
 

 tryconnect> Interpolation for minima 4_F and 6_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=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    182 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    207 steps, energy/image=    -385.1855106     RMS=23.18018849     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   29.65     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.0303 Dev= 0.63% S= 25.28 time= 16.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  38.54
 isnewts> transition state is the same as number        2 energy=     -450.7985401319
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     21907.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.95     6 
 

 tryconnect> Interpolation for minima 5_F and 6_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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    202 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    227 steps, energy/image=    -419.7858241     RMS=9.273610665     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   33.10     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0595 Dev= 1.15% S= 29.86 time= 21.03
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=  56.28

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1287 steps. Energy=    -453.3006181       time=      13.18
 Minus side of path:                    1254 steps. Energy=    -452.4419066       time=      12.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3006181  1.5208         -451.7798151 0.66209         -452.4419066   9.007   6.581  40.395   5.397
        *NEW* (Placed in 8)                                     Known (#5)
 checkperc> Increasing con cutoff atoms   144  145 from     0.58771E-02 to     0.58958E-02 ref=     1.0189    
 Unconnected minimum 8 found its way to F set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1255 steps. Energy=    -453.3006181       time=      12.73
 Minus side of path:                    1275 steps. Energy=    -451.3336395       time=      13.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3006181  2.0044         -451.2962434 0.37396E-01     -451.3336395  27.676  26.942   2.034 107.191
        Known (#8)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -450.1383146 0.77199        -449.3663245  1.9673        -451.3336395  64.465  32.875   2.164 100.732
   9     -451.3336395 0.37396E-01    -451.2962434  2.0044        -453.3006181  27.676  26.942   2.034 107.191
   8     -453.3006181  1.5208        -451.7798151 0.66209        -452.4419066   9.007   6.581  40.395   5.397
   2     -452.4419066  1.6434        -450.7985401 0.48319        -451.2817251  29.507  26.261   2.187  99.689
   3     -451.2817251  1.3089        -449.9728513 0.18259        -450.1554378  11.362  10.975   3.187  68.407

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

 Elapsed time=                              1006.19
 OPTIM> # of energy calls=                         12 time=           0.09 %=  0.0
 OPTIM> # of energy+gradient calls=             78613 time=         581.22 %= 57.8
 OPTIM> # of energy+gradient+Hessian calls=       579 time=         167.90 %= 16.7
