
 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 11:52:19 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=    -295.6930022     RMS force=    0.9238409057E-06
 OPTIM> Final energy  =    -300.7965359     RMS force=    0.8706249563E-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=     1808.2    
 decide> The unconnected minima in the chain and their distances are:
     2       12.18     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5138 Dev= 0.23% S= 14.06 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     517 steps. Energy=    -298.8405652       time=       0.45
 Minus side of path:                     417 steps. Energy=    -301.5358130       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.8405652  2.1136         -296.7269697  4.8088         -301.5358130  10.002   7.718   7.349  10.749
        *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=     1528.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.30     4     3        7.57     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4943 Dev= 0.64% S= 12.29 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     444 steps. Energy=    -301.3692368       time=       0.35
 Minus side of path:                     446 steps. Energy=    -300.7965359       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  1.4723         -299.8969260 0.89961         -300.7965359   4.414   4.277   7.526  10.497
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 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      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4668 Dev= 0.36% S= 7.68 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=   0.62

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     485 steps. Energy=    -295.6930022       time=       0.40
 Minus side of path:                     492 steps. Energy=    -298.8405652       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6930022 0.57593         -295.1170746  3.7235         -298.8405652   8.069   7.576   8.602   9.184
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 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=     1014.2    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     6     6        9.67     4 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.6393 Dev= 4.21% S= 7.27 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     490 steps. Energy=    -300.7965359       time=       0.40
 Minus side of path:                     462 steps. Energy=    -301.3692368       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  4.5498         -296.2466972  5.1225         -301.3692368   9.447   6.164  13.340   5.922
        Known (#6)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.5919 Dev= 0.36% S= 10.37 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.58
 isnewts> transition state is the same as number        2 energy=     -299.8969259803
 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:                     440 steps. Energy=    -301.3692368       time=       0.35
 Minus side of path:                     438 steps. Energy=    -300.7965359       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  1.4723         -299.8969260 0.89961         -300.7965359   4.414   4.278   7.506  10.525
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1043.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.28     7     5        9.88     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1137 Dev= 0.15% S= 4.37 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     445 steps. Energy=    -301.3692368       time=       0.36
 Minus side of path:                     457 steps. Energy=    -300.7965359       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  1.4723         -299.8969260 0.89961         -300.7965359   4.414   4.277   7.527  10.495
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8500 Dev= 0.15% S= 10.57 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        176
 DNEB run yielded 1 true transition state(s) time=   3.17

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     401 steps. Energy=    -301.5358130       time=       0.34
 Minus side of path:                     398 steps. Energy=    -301.8294941       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.5358130 0.76271         -300.7730982  1.0564         -301.8294941   3.958   3.760   7.982   9.897
        Known (#4)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     974.48    
 decide> The unconnected minima in the chain and their distances are:
     6        9.91     8 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9739 Dev= 0.22% S= 10.68 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        143
 DNEB run yielded 1 true transition state(s) time=   2.42

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     469 steps. Energy=    -286.8558732       time=       0.38
 Minus side of path:                     445 steps. Energy=    -278.5731135       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8558732  8.4993         -278.3565695 0.21654         -278.5731135   9.194   8.270   2.368  33.364
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     989.32    
 decide> The unconnected minima in the chain and their distances are:
     6        9.96     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4800 Dev= 0.38% S= 10.65 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=   0.65

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     462 steps. Energy=    -300.7965359       time=       0.37
 Minus side of path:                     476 steps. Energy=    -297.8094388       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  4.0524         -296.7441436  1.0653         -297.8094388   9.148   8.791   3.022  26.143
        Known (#6)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     644.10    
 decide> The unconnected minima in the chain and their distances are:
    11        8.64     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.1941 Dev= 0.73% S= 9.51 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=   0.97

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     522 steps. Energy=    -295.6930022       time=       0.44
 Minus side of path:                     458 steps. Energy=    -298.6002113       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6930022  2.0905         -293.6025080  4.9977         -298.6002113  10.049   7.755   6.690  11.808
        Known (#1)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     663.85    
 decide> The unconnected minima in the chain and their distances are:
    11        8.72     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6033 Dev= 0.62% S= 9.40 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     501 steps. Energy=    -298.9383123       time=       0.42
 Minus side of path:                     425 steps. Energy=    -301.8294941       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9383123  2.0065         -296.9318489  4.8976         -301.8294941  10.103   7.743   7.113  11.107
        *NEW* (Placed in 13)                                    Known (#8)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     467.88    
 decide> The unconnected minima in the chain and their distances are:
    11        7.76    13 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1412 Dev= 0.68% S= 8.51 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.03
 isnewts> transition state is the same as number       11 energy=     -296.9318488564
 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:                     427 steps. Energy=    -301.8294941       time=       0.41
 Minus side of path:                     492 steps. Energy=    -298.9383123       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  4.8976         -296.9318489  2.0065         -298.9383123  10.101   7.739   7.132  11.076
        Known (#8)                                              Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     711.92    
 decide> The unconnected minima in the chain and their distances are:
    11        8.93     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9802 Dev= 0.59% S= 9.65 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.05
 isnewts> transition state is the same as number        1 energy=     -296.7269697495
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     418 steps. Energy=    -301.5358130       time=       0.33
 Minus side of path:                     527 steps. Energy=    -298.8405652       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.5358130  4.8088         -296.7269697  2.1136         -298.8405652  10.009   7.731   7.311  10.805
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     845.10    
 decide> The unconnected minima in the chain and their distances are:
    11        9.45     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5718 Dev= 0.53% S= 10.14 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number        1 energy=     -296.7269697495
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     916.10    
 decide> The unconnected minima in the chain and their distances are:
    11        9.71    12 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0668 Dev= 0.96% S= 10.58 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number       10 energy=     -293.6025080284
 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:                     458 steps. Energy=    -298.6002113       time=       0.38
 Minus side of path:                     520 steps. Energy=    -295.6930022       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.6002113  4.9977         -293.6025080  2.0905         -295.6930022  10.049   7.755   6.683  11.821
        Known (#12)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     935.75    
 decide> The unconnected minima in the chain and their distances are:
    11        7.76    13 
 

 tryconnect> 595-iteration DNEB run for minima 11_F and 13_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 595 RMS= 0.1469 Dev= 4.71% S= 10.42 time= 6.02
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     458 steps. Energy=    -297.8897632       time=       0.38
 Minus side of path:                     426 steps. Energy=    -301.8294941       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8897632  5.2510         -292.6387443  9.1907         -301.8294941   9.572   8.247  10.959   7.209
        *NEW* (Placed in 14)                                    Known (#8)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     223.10    
 decide> The unconnected minima in the chain and their distances are:
    11        6.07    14 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9136 Dev= 0.48% S= 6.50 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number        9 energy=     -296.7441435602
 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:                     465 steps. Energy=    -300.7965359       time=       0.38
 Minus side of path:                     479 steps. Energy=    -297.8094388       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  4.0524         -296.7441436  1.0653         -297.8094388   9.149   8.791   3.023  26.134
        Known (#6)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     446.21    
 decide> The unconnected minima in the chain and their distances are:
    11        6.07    14 
 

 tryconnect> 455-iteration DNEB run for minima 11_F and 14_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 455 RMS= 0.1094 Dev= 3.42% S= 10.85 time= 3.55
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.10
 isnewts> transition state is the same as number        9 energy=     -296.7441435602
 tryconnect> Will not repeat search for TS      1 same as TS      9

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     416 steps. Energy=    -297.8897632       time=       0.33
 Minus side of path:                     442 steps. Energy=    -300.7965359       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8897632 0.57760         -297.3121655  3.4844         -300.7965359   8.642   8.377   3.795  20.814
        Known (#14)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -295.6930022 0.57593        -295.1170746  3.7235        -298.8405652   8.069   7.576   8.602   9.184
   1     -298.8405652  2.1136        -296.7269697  4.8088        -301.5358130  10.002   7.718   7.349  10.749
   7     -301.5358130 0.76271        -300.7730982  1.0564        -301.8294941   3.958   3.760   7.982   9.897
  15     -301.8294941  9.1907        -292.6387443  5.2510        -297.8897632   9.572   8.247  10.959   7.209
  17     -297.8897632 0.57760        -297.3121655  3.4844        -300.7965359   8.642   8.377   3.795  20.814
   4     -300.7965359  4.5498        -296.2466972  5.1225        -301.3692368   9.447   6.164  13.340   5.922
   6     -301.3692368  1.4723        -299.8969260 0.89961        -300.7965359   4.414   4.277   7.527  10.495

 Number of TS in the path       =      7
 Number of cycles               =     15

 Elapsed time=                                43.57
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             44751 time=          25.37 %= 58.2
 OPTIM> # of energy+gradient+Hessian calls=       932 time=           1.05 %=  2.4
