
 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)@comp34.ch.
                 Created on  5/28/12 at 12: 8:38 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=    -292.8313095     RMS force=    0.6927846589E-06
 OPTIM> Final energy  =    -291.2556971     RMS force=    0.9181985714E-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=     1033.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.11     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 59.6849 Dev= 50.02% S= 103.87 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   1.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     508 steps. Energy=    -294.7268382       time=       0.44
 Minus side of path:                     670 steps. Energy=    -297.5068749       time=       0.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.7268382  2.9719         -291.7549798  5.7519         -297.5068749  15.295  14.617   7.102  11.123
        *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      1 steps with      1 missing connections, weight=     2065.9    
 decide> The unconnected minima in the chain and their distances are:
     2       10.11     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1030.346764    
 Double-ended search iterations= 805 RMS= 3.1487 Dev= 0.47% S= 12.14 time= 10.12
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   1.73
 isnewts> transition state is the same as number        1 energy=     -291.7549797711
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     511 steps. Energy=    -294.7268382       time=       0.41
 Minus side of path:                     628 steps. Energy=    -297.5068749       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.7268382  2.9719         -291.7549798  5.7519         -297.5068749  15.308  14.633   7.053  11.202
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     3542.3    
 decide> The unconnected minima in the chain and their distances are:
     2       13.62     3     3       10.05     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 18.9410 Dev= 8.80% S= 47.08 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   1.59

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     838 steps. Energy=    -292.6822256       time=       0.79
 Minus side of path:                     914 steps. Energy=    -296.4211694       time=       0.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6822256  3.7058         -288.9763800  7.4448         -296.4211694  36.332  20.380   2.442  32.357
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 134 RMS= 15.8183 Dev= 22.11% S= 22.26 time= 0.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   1.38

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     568 steps. Energy=    -297.9049917       time=       0.47
 Minus side of path:                     485 steps. Energy=    -292.4985367       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9049917  5.4801         -292.4249005 0.73636E-01     -292.4985367  12.751  12.184   5.656  13.967
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2436.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.82     8     7        9.23     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 143 RMS= 98.1177 Dev= 52.25% S= 106.68 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     573 steps. Energy=    -292.1820831       time=       0.47
 Minus side of path:                     530 steps. Energy=    -291.2556971       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1820831  6.5007         -285.6813657  5.5743         -291.2556971   7.235   4.996   5.276  14.975
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.4262 Dev= 1.96% S= 11.16 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     543 steps. Energy=    -297.9049917       time=       0.43
 Minus side of path:                     523 steps. Energy=    -292.8313095       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9049917  7.4087         -290.4962759  2.3350         -292.8313095  12.203   9.284  10.248   7.709
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     764.27    
 decide> The unconnected minima in the chain and their distances are:
     9        9.14     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 224 RMS= 91.3285 Dev= 31.20% S= 57.83 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     546 steps. Energy=    -294.2066642       time=       0.43
 Minus side of path:                     535 steps. Energy=    -292.1820831       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.2066642  3.7861         -290.4205978  1.7615         -292.1820831  10.961   8.240   4.998  15.806
        *NEW* (Placed in 10)                                    Known (#9)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1107.0    
 decide> The unconnected minima in the chain and their distances are:
    10       10.34     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 98.7393 Dev= 43.83% S= 206.92 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=   2.19

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     605 steps. Energy=    -297.5068749       time=       0.50
 Minus side of path:                     567 steps. Energy=    -295.1578395       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  7.9520         -289.5548857  5.6030         -295.1578395  28.135  26.784   1.824  43.312
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1528.5    
 decide> The unconnected minima in the chain and their distances are:
     9        9.14     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 9_F using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      13026.47659    
 Double-ended search iterations= 762 RMS= 93.7749 Dev= 16.41% S= 14.72 time= 8.86
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   1.40

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     534 steps. Energy=    -294.7268382       time=       0.43
 Minus side of path:                     658 steps. Energy=    -297.5068749       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.7268382  2.9719         -291.7549798  5.7519         -297.5068749  15.294  14.616   7.105  11.119
        *NEW* (Placed in 13)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1684.3    
 decide> The unconnected minima in the chain and their distances are:
    10       11.64     4     3        4.74     7 
 

 tryconnect> 105-iteration DNEB run for minima 4_U and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 2.6339 Dev= 4.18% S= 16.19 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        201
 DNEB run yielded 1 true transition state(s) time=   4.21

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     493 steps. Energy=    -295.8098260       time=       0.38
 Minus side of path:                     538 steps. Energy=    -297.5068749       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8098260 0.15498E-02     -295.8082762  1.6986         -297.5068749   6.149   6.077   7.237  10.916
        *NEW* (Placed in 14)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 8.7209 Dev= 44.28% S= 14.98 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     533 steps. Energy=    -294.3696318       time=       0.43
 Minus side of path:                     562 steps. Energy=    -300.0756114       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3696318  1.8921         -292.4775271  7.5981         -300.0756114   9.724   5.547   8.021   9.849
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     947.70    
 decide> The unconnected minima in the chain and their distances are:
    10        9.02    14     3        4.74     7 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.6902 Dev= 1.38% S= 9.58 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.94
 isnewts> transition state is the same as number       10 energy=     -295.8082761742
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     489 steps. Energy=    -295.8098260       time=       0.38
 Minus side of path:                     538 steps. Energy=    -297.5068749       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8098260 0.15498E-02     -295.8082762  1.6986         -297.5068749   6.148   6.077   7.236  10.917
        Known (#14)                                             Known (#4)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 3_U and 7_S using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      94.34258183    
 Double-ended search iterations= 350 RMS= 0.3472 Dev= 0.96% S= 5.13 time= 1.91
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     438 steps. Energy=    -294.7268382       time=       0.33
 Minus side of path:                     503 steps. Energy=    -297.9049917       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.7268382 0.46473E-02     -294.7221908  3.1828         -297.9049917   4.888   4.740  11.025   7.166
        Known (#3)                                              Known (#7)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1469.9    
 decide> The unconnected minima in the chain and their distances are:
    10        9.02    14 
 

 tryconnect> 700-iteration DNEB run for minima 10_F and 14_S using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 700 RMS= 0.5165 Dev= 4.16% S= 20.88 time= 7.45
 Following    3 images are candidates for TS:    3    7   14  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         29
 DNEB run yielded 3 true transition state(s) time=   2.22

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     551 steps. Energy=    -294.8354613       time=       0.44
 Minus side of path:                     534 steps. Energy=    -295.5320043       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8354613  1.8703         -292.9652041  2.5668         -295.5320043   8.130   7.359   4.813  16.415
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     522 steps. Energy=    -294.6224981       time=       0.41
 Minus side of path:                     690 steps. Energy=    -297.5068749       time=       0.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6224981  4.4654         -290.1571174  7.3498         -297.5068749  10.037   8.852   4.043  19.542
        *NEW* (Placed in 19)                                    Known (#4)
 Unconnected minimum 19 found its way to S set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     697 steps. Energy=    -297.5068749       time=       0.61
 Minus side of path:                     732 steps. Energy=    -296.8042814       time=       0.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  9.5164         -287.9904866  8.8138         -296.8042814  18.532   2.583  19.763   3.997
        Known (#4)                                              *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     271.31    
 decide> The unconnected minima in the chain and their distances are:
    10        6.47    19 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5357 Dev= 1.63% S= 6.73 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        178
 DNEB run yielded 1 true transition state(s) time=   3.10

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     497 steps. Energy=    -294.8354613       time=       0.39
 Minus side of path:                     479 steps. Energy=    -294.2066642       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8354613 0.87244         -293.9630187 0.24365         -294.2066642   6.414   6.286   6.209  12.723
        Known (#17)                                             Known (#10)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     256.54    
 decide> The unconnected minima in the chain and their distances are:
    18        6.35    20 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.9082 Dev= 1.65% S= 6.56 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     485 steps. Energy=    -295.5857751       time=       0.37
 Minus side of path:                     462 steps. Energy=    -295.5320043       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5857751 0.58710E-01     -295.5270648 0.49394E-02     -295.5320043   2.421   2.365   7.194  10.982
        *NEW* (Placed in 21)                                    Known (#18)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     105.25    
 decide> The unconnected minima in the chain and their distances are:
    21        4.72    20 
 

 tryconnect> 70-iteration DNEB run for minima 20_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.7060 Dev= 0.94% S= 4.98 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     494 steps. Energy=    -292.7931992       time=       0.38
 Minus side of path:                     557 steps. Energy=    -295.5857751       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.7931992 0.17397E-01     -292.7758023  2.8100         -295.5857751  10.605  10.065   3.385  23.340
        *NEW* (Placed in 22)                                    Known (#21)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     191.49    
 decide> The unconnected minima in the chain and their distances are:
    21        5.76     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.7509 Dev= 0.59% S= 6.06 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     524 steps. Energy=    -295.5857751       time=       0.42
 Minus side of path:                     508 steps. Energy=    -298.4329909       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5857751 0.89936         -294.6864190  3.7466         -298.4329909   9.645   6.885   4.729  16.704
        Known (#21)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     210.49    
 decide> The unconnected minima in the chain and their distances are:
    21        4.72    20 
 

 tryconnect> 350-iteration DNEB run for minima 20_S and 21_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 350 RMS= 0.4243 Dev= 1.48% S= 5.25 time= 1.87
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     504 steps. Energy=    -295.5857751       time=       0.39
 Minus side of path:                     505 steps. Energy=    -296.8042814       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5857751  4.0718         -291.5139419  5.2903         -296.8042814   5.490   4.722   2.307  34.251
        Known (#21)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -292.8313095  2.3350        -290.4962759  7.4087        -297.9049917  12.203   9.284  10.248   7.709
  13     -297.9049917  3.1828        -294.7221908 0.46473E-02    -294.7268382   4.888   4.740  11.025   7.166
   1     -294.7268382  2.9719        -291.7549798  5.7519        -297.5068749  15.295  14.617   7.102  11.123
  16     -297.5068749  9.5164        -287.9904866  8.8138        -296.8042814  18.532   2.583  19.763   3.997
  21     -296.8042814  5.2903        -291.5139419  4.0718        -295.5857751   5.490   4.722   2.307  34.251
  18     -295.5857751 0.58710E-01    -295.5270648 0.49394E-02    -295.5320043   2.421   2.365   7.194  10.982
  14     -295.5320043  2.5668        -292.9652041  1.8703        -294.8354613   8.130   7.359   4.813  16.415
  17     -294.8354613 0.87244        -293.9630187 0.24365        -294.2066642   6.414   6.286   6.209  12.723
   7     -294.2066642  3.7861        -290.4205978  1.7615        -292.1820831  10.961   8.240   4.998  15.806
   5     -292.1820831  6.5007        -285.6813657  5.5743        -291.2556971   7.235   4.996   5.276  14.975

 Number of TS in the path       =     10
 Number of cycles               =     15

 Elapsed time=                                81.34
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             97765 time=          50.00 %= 61.5
 OPTIM> # of energy+gradient+Hessian calls=      1405 time=           1.46 %=  1.8
