
 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)@comp33.ch.
                 Created on  5/28/12 at 11:55:34 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=    -293.5765091     RMS force=    0.8523751533E-06
 OPTIM> Final energy  =    -294.8396903     RMS force=    0.8897345936E-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=     45211.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.62     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 350 RMS= 0.2485 Dev= 3.50% S= 45.48 time= 1.86
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         59
 DNEB run yielded 2 true transition state(s) time=   1.72

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     562 steps. Energy=    -297.4308116       time=       0.44
 Minus side of path:                     563 steps. Energy=    -293.5432450       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4308116  6.6154         -290.8153718  2.7279         -293.5432450  28.963  27.345   2.463  32.079
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     710 steps. Energy=    -295.3975631       time=       0.62
 Minus side of path:                     508 steps. Energy=    -297.4308116       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3975631  5.4173         -289.9802583  7.4506         -297.4308116  11.893   6.832  13.288   5.945
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     6061.5    
 decide> The unconnected minima in the chain and their distances are:
     2       18.21     3     4        2.68     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.7479 Dev= 1.67% S= 22.56 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     521 steps. Energy=    -297.4195787       time=       0.40
 Minus side of path:                     731 steps. Energy=    -295.3730923       time=       0.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4195787  7.4465         -289.9730835  5.4000         -295.3730923  11.861   6.784  13.337   5.924
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2176 Dev= 0.48% S= 2.85 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     502 steps. Energy=    -293.5432450       time=       0.37
 Minus side of path:                     511 steps. Energy=    -293.5765091       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5432450 0.96802         -292.5752252  1.0013         -293.5765091   2.851   2.678  26.964   2.930
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5681.0    
 decide> The unconnected minima in the chain and their distances are:
     2       17.82     6     6        2.67     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.5688 Dev= 1.00% S= 21.95 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.34
 isnewts> transition state is the same as number        3 energy=     -289.9730835064
 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:                     501 steps. Energy=    -297.4195787       time=       0.38
 Minus side of path:                     721 steps. Energy=    -295.3730923       time=       0.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4195787  7.4465         -289.9730835  5.4000         -295.3730923  11.851   6.768  13.344   5.920
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1038 Dev= 0.88% S= 2.83 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     478 steps. Energy=    -297.4308116       time=       0.36
 Minus side of path:                     478 steps. Energy=    -297.4195787       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4308116  1.0065         -296.4243268 0.99525         -297.4195787   2.829   2.669  28.307   2.791
        Known (#3)                                              Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     7312.9    
 decide> The unconnected minima in the chain and their distances are:
     2       19.41     7 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 7_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.3808 Dev= 1.20% S= 21.06 time= 0.49
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         35
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=   5.47

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     492 steps. Energy=    -293.7080113       time=       0.39
 Minus side of path:                     514 steps. Energy=    -297.4195787       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7080113  1.1288         -292.5791959  4.8404         -297.4195787  18.871  17.602   1.900  41.585
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     318.77    
 decide> The unconnected minima in the chain and their distances are:
     2        5.94     8     9        4.78     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2464 Dev= 0.57% S= 6.30 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     519 steps. Energy=    -293.7080113       time=       0.42
 Minus side of path:                     528 steps. Energy=    -294.8396903       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7080113  3.7218         -289.9862292  4.8535         -294.8396903   6.569   5.944  15.645   5.050
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5259 Dev= 1.60% S= 5.18 time= 0.08
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.36
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     110.25    
 decide> The unconnected minima in the chain and their distances are:
     9        4.80     6 
 

 checkpair> Energies of the minima in the pair     6    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8295 Dev= 1.06% S= 7.43 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     518 steps. Energy=    -295.3730923       time=       0.40
 Minus side of path:                     499 steps. Energy=    -297.4195787       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3730923  2.5365         -292.8366226  4.5830         -297.4195787   9.918   6.712  10.820   7.302
        Known (#7)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     165.25    
 decide> The unconnected minima in the chain and their distances are:
     9        5.49     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0609 Dev= 1.33% S= 7.98 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.61
 isnewts> transition state is the same as number        6 energy=     -296.4243268439
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     478 steps. Energy=    -297.4195787       time=       0.36
 Minus side of path:                     486 steps. Energy=    -297.4308116       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4195787 0.99525         -296.4243268  1.0065         -297.4308116   2.829   2.670  28.303   2.791
        Known (#6)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     192.07    
 decide> The unconnected minima in the chain and their distances are:
     9        5.77     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5827 Dev= 0.78% S= 6.19 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     493 steps. Energy=    -295.3730923       time=       0.37
 Minus side of path:                     490 steps. Energy=    -295.3975631       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3730923 0.98761         -294.3854780  1.0121         -295.3975631   2.837   2.679  28.200   2.801
        Known (#7)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     218.93    
 decide> The unconnected minima in the chain and their distances are:
     9        4.78     7 
 

 tryconnect> 385-iteration DNEB run for minima 7_S and 9_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 385 RMS= 0.0380 Dev= 6.57% S= 6.17 time= 2.23
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     503 steps. Energy=    -297.4195787       time=       0.39
 Minus side of path:                     501 steps. Energy=    -295.3730923       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4195787  3.6743         -293.7452369  1.6279         -295.3730923   5.242   4.785  17.605   4.487
        Known (#9)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -293.5765091  1.0013        -292.5752252 0.96802        -293.5432450   2.851   2.678  26.964   2.930
   1     -293.5432450  2.7279        -290.8153718  6.6154        -297.4308116  28.963  27.345   2.463  32.079
   6     -297.4308116  1.0065        -296.4243268 0.99525        -297.4195787   2.829   2.669  28.307   2.791
   3     -297.4195787  7.4465        -289.9730835  5.4000        -295.3730923  11.861   6.784  13.337   5.924
  12     -295.3730923  1.6279        -293.7452369  3.6743        -297.4195787   5.242   4.785  17.605   4.487
   7     -297.4195787  4.8404        -292.5791959  1.1288        -293.7080113  18.871  17.602   1.900  41.585
   8     -293.7080113  3.7218        -289.9862292  4.8535        -294.8396903   6.569   5.944  15.645   5.050

 Number of TS in the path       =      7
 Number of cycles               =      9

 Elapsed time=                                34.60
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             33945 time=          17.04 %= 49.3
 OPTIM> # of energy+gradient+Hessian calls=       878 time=           0.94 %=  2.7
