
 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 22:12:38
  [-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=    -451.5674117     RMS force=    0.8489197734E-06
 OPTIM> Final energy  =    -451.3102852     RMS force=    0.8526325841E-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      19.31025575    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1263.1    
 decide> The unconnected minima in the chain and their distances are:
     2       10.79     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=   207
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    183 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    208 steps, energy/image=    -438.4665428     RMS=.8238280293     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   18.13     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2023 Dev= 1.99% S= 17.97 time= 6.64
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=  31.12

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1346 steps. Energy=    -450.4771832       time=      14.54
 Minus side of path:                    1338 steps. Energy=    -450.4544203       time=      16.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4771832  3.3639         -447.1132460  3.3412         -450.4544203  23.328  10.312  12.108  18.004
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   116  122 from     0.50397E-01 to     0.64811E-01 ref=     2.5628    
 checkperc> Increasing con cutoff atoms   117  119 from     0.20313E-01 to     0.26219E-01 ref=     2.1503    
 checkperc> Increasing con cutoff atoms   123  124 from     0.16704E-01 to     0.18080E-01 ref=     1.7660    
 checkperc> Increasing con cutoff atoms   116  121 from     0.23207E-01 to     0.23730E-01 ref=     2.1602    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2526.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.79     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=   207
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    148 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    173 steps, energy/image=    -445.2194020     RMS=.6787430887     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   18.01     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.1147 Dev= 4.16% S= 20.27 time= 139.17
 Following    3 images are candidates for TS:    4   12   19  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         39
 DNEB run yielded 3 true transition state(s) time=  79.91

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1277 steps. Energy=    -451.5674117       time=      15.20
 Minus side of path:                    1292 steps. Energy=    -452.5304395       time=      15.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5674117  2.3399         -449.2275010  3.3029         -452.5304395   6.782   5.912  42.315   5.152
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1308 steps. Energy=    -452.5304395       time=      14.40
 Minus side of path:                    1297 steps. Energy=    -451.5181342       time=      13.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5304395  3.9870         -448.5434568  2.9747         -451.5181342  10.503   7.976  23.585   9.243
        Known (#5)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms   119  123 from     0.18528E-01 to     0.18552E-01 ref=     2.1602    
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1320 steps. Energy=    -452.3807784       time=      14.06
 Minus side of path:                    1307 steps. Energy=    -452.6541988       time=      13.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3807784  4.1927         -448.1880697  4.4661         -452.6541988   9.354   8.271  30.683   7.105
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     507.69    
 decide> The unconnected minima in the chain and their distances are:
     2        7.97     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=   206
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     49 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     74 steps, energy/image=    -421.3498953     RMS=15.69083475     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   21.02     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 0.3562 Dev= 1.97% S= 9.42 time= 9.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  30.52

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1329 steps. Energy=    -451.5181342       time=      14.15
 Minus side of path:                    1424 steps. Energy=    -449.7929974       time=      15.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5181342  5.8831         -445.6350242  4.1580         -449.7929974  24.845  13.537   5.194  41.968
        Known (#6)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms   123  125 from     0.19560E-01 to     0.25861E-01 ref=     2.1485    
 checkperc> Increasing con cutoff atoms   125  126 from     0.12102E-02 to     0.14177E-02 ref=     1.0937    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1015.4    
 decide> The unconnected minima in the chain and their distances are:
     2        7.97     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=   206
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -445.8407896     RMS=.3596509416     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   15.40     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.2168 Dev= 5.38% S= 15.91 time= 137.73
 Following    2 images are candidates for TS:    6   16  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  48.33
 isnewts> transition state is the same as number        5 energy=     -445.6350241967
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1270 steps. Energy=    -451.3102852       time=      12.91
 Minus side of path:                    1300 steps. Energy=    -452.3807784       time=      13.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3102852  2.2376         -449.0726405  3.3081         -452.3807784   6.749   5.736  41.960   5.195
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1315 steps. Energy=    -451.5181342       time=      13.62
 Minus side of path:                    1406 steps. Energy=    -449.7929974       time=      15.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5181342  5.8831         -445.6350242  4.1580         -449.7929974  24.845  13.538   5.199  41.928
        Known (#6)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1213.0    
 decide> The unconnected minima in the chain and their distances are:
     7       10.65     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=   206
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    111 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    136 steps, energy/image=    -443.1851983     RMS=.4283998632     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   19.76     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.1901 Dev= 3.66% S= 14.28 time= 6.53
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=  54.25
 isnewts> transition state is the same as number        2 energy=     -449.2275010692
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1290 steps. Energy=    -452.5304395       time=      13.35
 Minus side of path:                    2383 steps. Energy=    -451.5674117       time=      33.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5304395  3.3029         -449.2275011  2.3399         -451.5674117  73.038  69.570   1.797 121.286
        Known (#5)                                              Known (#1)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1316 steps. Energy=    -453.2731067       time=      13.69
 Minus side of path:                    1298 steps. Energy=    -452.3807784       time=      13.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2731067  3.9967         -449.2764414  3.1043         -452.3807784   9.171   7.787  28.277   7.710
        *NEW* (Placed in 10)                                    Known (#7)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     394.77    
 decide> The unconnected minima in the chain and their distances are:
    10        7.33     1 
 

 tryconnect> Interpolation for minima 1_S and 10_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=   206
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -444.0666279     RMS=1.599745465     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   16.87     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.1160 Dev= 1.18% S= 8.28 time= 6.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        154
 DNEB run yielded 1 true transition state(s) time=  76.91

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1300 steps. Energy=    -452.0447921       time=      13.42
 Minus side of path:                    1321 steps. Energy=    -452.1683253       time=      13.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0447921 0.11341E-01     -452.0334510 0.13487         -452.1683253  22.014  21.836   1.783 122.240
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     789.54    
 decide> The unconnected minima in the chain and their distances are:
    10        7.33     1 
 

 tryconnect> Interpolation for minima 1_S and 10_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=   206
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -446.7091990     RMS=.3520785472     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   14.19     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0926 Dev= 3.95% S= 12.23 time= 137.48
 Following    2 images are candidates for TS:   11   17  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         31
 DNEB run yielded 2 true transition state(s) time=  46.30

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1319 steps. Energy=    -452.1683253       time=      13.91
 Minus side of path:                    1315 steps. Energy=    -451.5674117       time=      13.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1683253  3.9390         -448.2292804  3.3381         -451.5674117  12.009   8.873  21.480  10.149
        Known (#12)                                             Known (#1)
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1289 steps. Energy=    -452.1683253       time=      13.69
 Minus side of path:                    1270 steps. Energy=    -453.2731067       time=      12.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1683253  2.2665         -449.9018112  3.3713         -453.2731067   6.760   5.889  43.244   5.041
        Known (#12)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -451.5674117  3.3381        -448.2292804  3.9390        -452.1683253  12.009   8.873  21.480  10.149
  12     -452.1683253  2.2665        -449.9018112  3.3713        -453.2731067   6.760   5.889  43.244   5.041
   9     -453.2731067  3.9967        -449.2764414  3.1043        -452.3807784   9.171   7.787  28.277   7.710
   6     -452.3807784  3.3081        -449.0726405  2.2376        -451.3102852   6.749   5.736  41.960   5.195

 Number of TS in the path       =      4
 Number of cycles               =      7

 Elapsed time=                              1186.33
 OPTIM> # of energy calls=                         14 time=           0.10 %=  0.0
 OPTIM> # of energy+gradient calls=            109502 time=         808.11 %= 68.1
 OPTIM> # of energy+gradient+Hessian calls=       488 time=         133.28 %= 11.2
