
 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> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 11:57:55 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 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>  237 Cartesian coordinates will be optimised for   79 CHARMM 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=    -296.4813651     RMS force=    0.9136900815E-06
 OPTIM> Final energy  =    -291.8670829     RMS force=    0.8319218038E-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=     860.44    
 decide> The unconnected minima in the chain and their distances are:
     2        9.51     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.2760 Dev= 1.38% S= 11.18 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     573 steps. Energy=    -295.7886632       time=       0.50
 Minus side of path:                     466 steps. Energy=    -293.2739393       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7886632  3.0740         -292.7147052 0.55923         -293.2739393   7.645   6.054   7.230  10.927
        *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      3 steps with      2 missing connections, weight=     1584.9    
 decide> The unconnected minima in the chain and their distances are:
     2        9.46     4     3        9.04     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.2249 Dev= 0.80% S= 10.36 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     696 steps. Energy=    -294.6728481       time=       0.76
 Minus side of path:                     640 steps. Energy=    -295.7886632       time=       0.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6728481  5.0537         -289.6191768  6.1695         -295.7886632  14.173   6.839  13.223   5.974
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.8489 Dev= 0.82% S= 10.06 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     472 steps. Energy=    -296.4813651       time=       0.43
 Minus side of path:                     472 steps. Energy=    -297.0490762       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4813651  3.5062         -292.9751666  4.0739         -297.0490762   6.531   5.301   8.196   9.639
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     807.59    
 decide> The unconnected minima in the chain and their distances are:
     2        7.70     5     3        7.05     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.7528 Dev= 1.28% S= 8.70 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     643 steps. Energy=    -294.6728481       time=       0.74
 Minus side of path:                     512 steps. Energy=    -294.5933798       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6728481  3.0779         -291.5949560  2.9984         -294.5933798  13.745   9.719   6.377  12.388
        Known (#5)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7384 Dev= 0.62% S= 8.05 time= 0.09
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   6.78
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1001.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 1.5952 Dev= 1.05% S= 11.41 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.05
 isnewts> transition state is the same as number        1 energy=     -292.7147052404
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     472 steps. Energy=    -293.2739393       time=       0.38
 Minus side of path:                     575 steps. Energy=    -295.7886632       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2739393 0.55923         -292.7147052  3.0740         -295.7886632   7.649   6.058   7.216  10.948
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1173.8    
 decide> The unconnected minima in the chain and their distances are:
     2        8.47     7     4        8.27     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.1822 Dev= 1.30% S= 12.62 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     497 steps. Energy=    -291.8670829       time=       0.41
 Minus side of path:                     508 steps. Energy=    -289.9624085       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8670829  2.3484         -289.5186799 0.44373         -289.9624085   5.538   4.819   4.971  15.894
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.5644 Dev= 0.64% S= 8.70 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number        1 energy=     -292.7147052404
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1522.7    
 decide> The unconnected minima in the chain and their distances are:
     8       11.50     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.5220 Dev= 0.70% S= 13.19 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.10

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     592 steps. Energy=    -292.8101460       time=       0.52
 Minus side of path:                     552 steps. Energy=    -295.9558193       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8101460  4.0664         -288.7437568  7.2121         -295.9558193  13.546   8.023   7.540  10.477
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     941.62    
 decide> The unconnected minima in the chain and their distances are:
     2        7.34     9     9        8.17     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0775 Dev= 0.84% S= 8.80 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     526 steps. Energy=    -291.8670829       time=       0.44
 Minus side of path:                     528 steps. Energy=    -292.8101460       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8670829  1.6611         -290.2060065  2.6041         -292.8101460   9.423   7.362  11.589   6.817
        Known (#2)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.6015 Dev= 1.01% S= 8.70 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     594 steps. Energy=    -295.7886632       time=       0.52
 Minus side of path:                     513 steps. Energy=    -296.1558954       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7886632  3.4818         -292.3068273  3.8491         -296.1558954  13.082   9.943   6.943  11.379
        Known (#3)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     696.23    
 decide> The unconnected minima in the chain and their distances are:
    10        8.86     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.3433 Dev= 1.88% S= 12.36 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.00

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     628 steps. Energy=    -294.6728481       time=       0.56
 Minus side of path:                     505 steps. Energy=    -294.5933798       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6728481  3.0779         -291.5949560  2.9984         -294.5933798  13.745   9.718   6.385  12.373
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     590.09    
 decide> The unconnected minima in the chain and their distances are:
     9        5.88    13    12        7.29     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 3.5069 Dev= 1.27% S= 11.23 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.85

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     506 steps. Energy=    -295.9558193       time=       0.42
 Minus side of path:                     512 steps. Energy=    -292.8101460       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9558193  6.9550         -289.0007803  3.8094         -292.8101460  10.895   8.025   7.504  10.528
        Known (#10)                                             Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8127 Dev= 1.36% S= 8.39 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        165
 DNEB run yielded 1 true transition state(s) time=   3.78

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     525 steps. Energy=    -296.4813651       time=       0.44
 Minus side of path:                     521 steps. Energy=    -291.8985963       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4813651  6.2747         -290.2066348  1.6920         -291.8985963  15.127  14.144   2.631  30.029
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     891.56    
 decide> The unconnected minima in the chain and their distances are:
    10        9.62     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4856 Dev= 2.05% S= 12.84 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     467 steps. Energy=    -291.9716258       time=       0.38
 Minus side of path:                     515 steps. Energy=    -292.7573875       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9716258 0.21692E-01     -291.9499335 0.80745         -292.7573875   4.353   4.315   4.682  16.874
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     937.62    
 decide> The unconnected minima in the chain and their distances are:
     9        6.51    11     5        8.71     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.3128 Dev= 3.98% S= 6.96 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number        9 energy=     -292.3068273329
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     516 steps. Energy=    -296.1558954       time=       0.43
 Minus side of path:                     604 steps. Energy=    -295.7886632       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1558954  3.8491         -292.3068273  3.4818         -295.7886632  13.081   9.944   6.933  11.395
        Known (#11)                                             Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 4.0393 Dev= 3.01% S= 11.24 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.92
 isnewts> transition state is the same as number        3 energy=     -292.9751666362
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     483 steps. Energy=    -296.4813651       time=       0.43
 Minus side of path:                     497 steps. Energy=    -297.0490762       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4813651  3.5062         -292.9751666  4.0739         -297.0490762   6.532   5.302   8.118   9.731
        Known (#1)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1061.9    
 decide> The unconnected minima in the chain and their distances are:
     9        5.88    13    12        8.69     6 
 

 tryconnect> 455-iteration DNEB run for minima 9_F and 13_U using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 455 RMS= 0.1785 Dev= 6.15% S= 18.38 time= 3.62
 Following    2 images are candidates for TS:    4   11  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   1.46
 isnewts> transition state is the same as number       11 energy=     -289.0007802880
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     523 steps. Energy=    -295.9558193       time=       0.54
 Minus side of path:                     532 steps. Energy=    -292.8101460       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9558193  6.9550         -289.0007803  3.8094         -292.8101460  10.895   8.025   7.459  10.591
        Known (#10)                                             Known (#9)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     474 steps. Energy=    -290.6449240       time=       0.44
 Minus side of path:                     490 steps. Energy=    -294.0940168       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6449240 0.66609         -289.9788358  4.1152         -294.0940168   8.206   7.833   3.858  20.474
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1644 Dev= 0.92% S= 13.59 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     467 steps. Energy=    -294.5550793       time=       0.46
 Minus side of path:                     466 steps. Energy=    -295.1919724       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5550793  3.4307         -291.1243929  4.0676         -295.1919724   6.196   5.396   8.079   9.779
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     1024.4    
 decide> The unconnected minima in the chain and their distances are:
    10        5.88    16    15        2.69    18    17        4.05    13    13        9.02     6 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.2263 Dev= 0.56% S= 5.99 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     507 steps. Energy=    -295.9558193       time=       0.52
 Minus side of path:                     470 steps. Energy=    -292.7573875       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9558193  3.2178         -292.7380180 0.19370E-01     -292.7573875   6.579   5.885   5.793  13.638
        Known (#10)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 15_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2730 Dev= 2.24% S= 3.06 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     518 steps. Energy=    -291.9716258       time=       0.53
 Minus side of path:                     494 steps. Energy=    -294.0940168       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9716258  1.5385         -290.4331550  3.6609         -294.0940168   3.513   2.690  12.188   6.482
        Known (#15)                                             Known (#18)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8916 Dev= 2.45% S= 4.34 time= 0.09
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     466 steps. Energy=    -294.6437533       time=       0.45
 Minus side of path:                     437 steps. Energy=    -294.5933798       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6437533 0.42163         -294.2221206 0.37126         -294.5933798   2.402   2.332  25.806   3.061
        *NEW* (Placed in 21)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9430 Dev= 1.16% S= 11.21 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     520 steps. Energy=    -296.1558954       time=       0.54
 Minus side of path:                     458 steps. Energy=    -294.5933798       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1558954  3.0061         -293.1497688  1.4436         -294.5933798   6.982   5.384   5.045  15.658
        Known (#11)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     824.11    
 decide> The unconnected minima in the chain and their distances are:
    17        4.98    21     3        7.05     6 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4636 Dev= 1.66% S= 5.34 time= 0.09
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     457 steps. Energy=    -294.5933798       time=       0.45
 Minus side of path:                     468 steps. Energy=    -294.6437533       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5933798 0.98699         -293.6063868  1.0374         -294.6437533   2.688   2.525  27.662   2.856
        Known (#13)                                             Known (#21)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 3_U and 6_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 560 RMS= 0.0549 Dev= 4.19% S= 11.53 time= 5.42
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     524 steps. Energy=    -295.7886632       time=       0.44
 Minus side of path:                     479 steps. Energy=    -297.0490762       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7886632  2.1744         -293.6142847  3.4348         -297.0490762  11.200   7.067  17.006   4.645
        Known (#3)                                              Known (#6)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     133.18    
 decide> The unconnected minima in the chain and their distances are:
    17        4.05    13 
 

 tryconnect> 315-iteration DNEB run for minima 13_S and 17_F using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 315 RMS= 0.0288 Dev= 2.15% S= 5.21 time= 1.67
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     487 steps. Energy=    -294.5933798       time=       0.40
 Minus side of path:                     488 steps. Energy=    -290.6449240       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5933798  5.0161         -289.5773063  1.0676         -290.6449240   4.790   4.054   5.447  14.504
        Known (#13)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -296.4813651  3.5062        -292.9751666  4.0739        -297.0490762   6.531   5.301   8.196   9.639
  24     -297.0490762  3.4348        -293.6142847  2.1744        -295.7886632  11.200   7.067  17.006   4.645
   9     -295.7886632  3.4818        -292.3068273  3.8491        -296.1558954  13.082   9.943   6.943  11.379
  22     -296.1558954  3.0061        -293.1497688  1.4436        -294.5933798   6.982   5.384   5.045  15.658
  25     -294.5933798  5.0161        -289.5773063  1.0676        -290.6449240   4.790   4.054   5.447  14.504
  17     -290.6449240 0.66609        -289.9788358  4.1152        -294.0940168   8.206   7.833   3.858  20.474
  20     -294.0940168  3.6609        -290.4331550  1.5385        -291.9716258   3.513   2.690  12.188   6.482
  13     -291.9716258 0.21692E-01    -291.9499335 0.80745        -292.7573875   4.353   4.315   4.682  16.874
  19     -292.7573875 0.19370E-01    -292.7380180  3.2178        -295.9558193   6.579   5.885   5.793  13.638
   7     -295.9558193  7.2121        -288.7437568  4.0664        -292.8101460  13.546   8.023   7.540  10.477
   8     -292.8101460  2.6041        -290.2060065  1.6611        -291.8670829   9.423   7.362  11.589   6.817

 Number of TS in the path       =     11
 Number of cycles               =     15

 Elapsed time=                                71.92
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             64247 time=          36.93 %= 51.4
 OPTIM> # of energy+gradient+Hessian calls=      1374 time=           1.83 %=  2.5
