
 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 05/24/2012 at 11:41:52
  [-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> 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
 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> 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=    -449.9056515     RMS force=    0.9946977436E-06
 OPTIM> Final energy  =    -452.8584337     RMS force=    0.9022991128E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16154.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.28     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0683 Dev= 0.46% S= 26.36 time= 12.87
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  86.46

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1190 steps. Energy=    -451.5260661       time=      15.90
 Minus side of path:                    1268 steps. Energy=    -452.0566179       time=      18.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5260661 0.29088E-01     -451.4969781 0.55964         -452.0566179  12.333  11.637   4.633  47.050
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     18528.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.67     3     3       23.52     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1946 Dev= 0.16% S= 18.17 time= 6.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  59.12

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1371 steps. Energy=    -452.6707347       time=      15.01
 Minus side of path:                    1203 steps. Energy=    -452.8611298       time=      12.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6707347  2.1684         -450.5022876  2.3588         -452.8611298  20.495  17.229   1.941 112.317
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.5654 Dev= 0.33% S= 24.50 time= 12.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  45.29

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1287 steps. Energy=    -449.9056515       time=      13.47
 Minus side of path:                    1548 steps. Energy=    -455.5630004       time=      18.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9056515  1.2045         -448.7011993  6.8618         -455.5630004  42.574  38.279   2.613  83.437
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     16314.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.42     6     6       25.34     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1045 Dev= 0.00% S= 3.42 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  18.95

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1125 steps. Energy=    -452.8611298       time=      11.16
 Minus side of path:                    1152 steps. Energy=    -452.8584337       time=      12.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8611298 0.36999E-02     -452.8574299 0.10038E-02     -452.8584337   3.447   3.418   7.375  29.559
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 6_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0483 Dev= 0.46% S= 26.41 time= 12.82
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 121.23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     19129.    
 decide> The unconnected minima in the chain and their distances are:
     5       26.74     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0442 Dev= 0.43% S= 28.39 time= 16.74
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  64.80

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1143 steps. Energy=    -449.9056515       time=      12.26
 Minus side of path:                    1089 steps. Energy=    -449.8146537       time=      10.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9056515 0.10131         -449.8043440 0.10310E-01     -449.8146537   7.160   7.070   3.206  67.998
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     19213.    
 decide> The unconnected minima in the chain and their distances are:
     5       15.59     3     4       24.89     7 
 

 tryconnect> 140-iteration DNEB run for minima 3_U and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 1.6127 Dev= 0.11% S= 15.74 time= 4.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  39.26

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1141 steps. Energy=    -451.5260661       time=      11.22
 Minus side of path:                    1320 steps. Energy=    -452.6707347       time=      13.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5260661 0.16362E-01     -451.5097037  1.1610         -452.6707347  16.933  15.599   5.406  40.323
        Known (#3)                                              Known (#5)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 4_F and 7_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0974 Dev= 0.56% S= 26.07 time= 12.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=  48.20

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1991 steps. Energy=    -453.4928749       time=      25.19
 Minus side of path:                    1052 steps. Energy=    -452.0566179       time=      10.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.4928749  1.4368         -452.0561242 0.49367E-03     -452.0566179  37.711  37.255   3.871  56.309
        *NEW* (Placed in 9)                                     Known (#4)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     17192.    
 decide> The unconnected minima in the chain and their distances are:
     3       25.81     8 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 8_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0440 Dev= 0.08% S= 26.48 time= 12.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=  47.17
 isnewts> transition state is the same as number        5 energy=     -449.8043439740
 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:                    1190 steps. Energy=    -449.9056515       time=      12.72
 Minus side of path:                    1081 steps. Energy=    -449.8146537       time=      10.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9056515 0.10131         -449.8043440 0.10310E-01     -449.8146537   7.160   7.070   3.205  68.017
        Known (#1)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     20750.    
 decide> The unconnected minima in the chain and their distances are:
     4       27.48     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0416 Dev= 0.13% S= 28.81 time= 16.71
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  48.60

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1215 steps. Energy=    -449.9056515       time=      13.84
 Minus side of path:                    1464 steps. Energy=    -455.5630004       time=      18.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9056515  1.2951         -448.6105027  6.9525         -455.5630004  42.874  38.285   2.599  83.881
        Known (#1)                                              Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     20790.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.50     8 
 

 tryconnect> 280-iteration DNEB run for minima 5_F and 8_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0458 Dev= 0.54% S= 29.02 time= 16.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  58.50

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1339 steps. Energy=    -449.9056515       time=      15.18
 Minus side of path:                    1645 steps. Energy=    -451.9541496       time=      20.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9056515 0.98513         -448.9205240  3.0336         -451.9541496  37.314  33.840   2.236  97.488
        Known (#1)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     23682.    
 decide> The unconnected minima in the chain and their distances are:
     6       28.72     8 
 

 tryconnect> 280-iteration DNEB run for minima 6_F and 8_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1044 Dev= 0.85% S= 30.25 time= 16.73
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  39.89
 isnewts> transition state is the same as number        9 energy=     -448.6105026515
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1473 steps. Energy=    -455.5630004       time=      17.12
 Minus side of path:                    1210 steps. Energy=    -449.9056515       time=      12.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5630004  6.9525         -448.6105027  1.2951         -449.9056515  42.874  38.287   2.595  83.999
        Known (#7)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     23734.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.74     8 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 8_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1431 Dev= 0.65% S= 30.23 time= 16.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=  39.89
 isnewts> transition state is the same as number        9 energy=     -448.6105026513
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     23930.    
 decide> The unconnected minima in the chain and their distances are:
     3       28.82    10 
 

 tryconnect> 280-iteration DNEB run for minima 3_F and 10_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0426 Dev= 0.39% S= 29.80 time= 16.73
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=  47.08

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1296 steps. Energy=    -451.9541496       time=      15.21
 Minus side of path:                    1178 steps. Energy=    -452.1735208       time=      11.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9541496 0.20748         -451.7466718 0.42685         -452.1735208  20.399  19.658   4.810  45.318
        Known (#10)                                             *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     13483.    
 decide> The unconnected minima in the chain and their distances are:
     9       23.80    11 
 

 tryconnect> 245-iteration DNEB run for minima 9_F and 11_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0362 Dev= 0.17% S= 24.32 time= 12.84
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  31.84

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1292 steps. Energy=    -452.1735208       time=      14.18
 Minus side of path:                    1444 steps. Energy=    -453.4928749       time=      18.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1735208 0.27701         -451.8965094  1.5964         -453.4928749  30.415  23.806   2.897  75.254
        Known (#11)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -449.9056515 0.98513        -448.9205240  3.0336        -451.9541496  37.314  33.840   2.236  97.488
  12     -451.9541496 0.20748        -451.7466718 0.42685        -452.1735208  20.399  19.658   4.810  45.318
  13     -452.1735208 0.27701        -451.8965094  1.5964        -453.4928749  30.415  23.806   2.897  75.254
   7     -453.4928749  1.4368        -452.0561242 0.49367E-03    -452.0566179  37.711  37.255   3.871  56.309
   1     -452.0566179 0.55964        -451.4969781 0.29088E-01    -451.5260661  12.333  11.637   4.633  47.050
   6     -451.5260661 0.16362E-01    -451.5097037  1.1610        -452.6707347  16.933  15.599   5.406  40.323
   2     -452.6707347  2.1684        -450.5022876  2.3588        -452.8611298  20.495  17.229   1.941 112.317
   4     -452.8611298 0.36999E-02    -452.8574299 0.10038E-02    -452.8584337   3.447   3.418   7.375  29.559

 Number of TS in the path       =      8
 Number of cycles               =     12

 Elapsed time=                              1368.14
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             78246 time=         583.39 %= 42.6
 OPTIM> # of energy+gradient+Hessian calls=      1389 time=         400.20 %= 29.3
