
 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    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
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)@comp31.ch.
                 Created on  5/28/12 at 12:54:39 by user: wales       

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

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 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=    -385.3808385     RMS force=    0.8077090704E-06
 OPTIM> Final energy  =    -392.4539340     RMS force=    0.8817160462E-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=    0.12862E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 525 RMS= 0.7671 Dev= 0.38% S= 52.17 time= 10.00
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   7.59

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     992 steps. Energy=    -388.3767832       time=       2.50
 Minus side of path:                    1512 steps. Energy=    -388.3045010       time=       7.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3767832  3.1517         -385.2251051  3.0794         -388.3045010  32.722  28.139   3.603  40.247
        *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=     26074.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.91     4     3       25.68     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 210 RMS= 0.1616 Dev= 0.38% S= 21.39 time= 1.75
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1017 steps. Energy=    -388.3045010       time=       3.01
 Minus side of path:                     991 steps. Energy=    -387.5217826       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3045010  2.5822         -385.7223200  1.7995         -387.5217826  10.696   9.949   4.384  33.074
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 245 RMS= 6.9264 Dev= 0.57% S= 26.43 time= 2.03
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        214
 DNEB run yielded 1 true transition state(s) time=  20.38

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     991 steps. Energy=    -388.5939899       time=       2.32
 Minus side of path:                     967 steps. Energy=    -388.6037785       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5939899 0.54392E-01     -388.5395976 0.64181E-01     -388.6037785   2.209   2.192   6.903  21.005
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     21787.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.58     5     3        2.65     6     7       25.82     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 140 RMS= 0.4729 Dev= 0.51% S= 16.82 time= 0.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   6.80

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     978 steps. Energy=    -387.8713413       time=       3.32
 Minus side of path:                    1128 steps. Energy=    -388.2955437       time=       3.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8713413 0.36020         -387.5111404 0.78440         -388.2955437  21.651  19.145   2.054  70.608
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0665 Dev= 0.71% S= 2.66 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1010 steps. Energy=    -388.3625064       time=       2.50
 Minus side of path:                     991 steps. Energy=    -388.3767832       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3625064 0.51896E-01     -388.3106101 0.66173E-01     -388.3767832   2.399   2.377   6.162  23.532
        *NEW* (Placed in 10)                                    Known (#3)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 7_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 245 RMS= 0.1594 Dev= 0.64% S= 26.63 time= 2.05
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.17

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     982 steps. Energy=    -385.5138985       time=       2.93
 Minus side of path:                    1644 steps. Energy=    -388.6037785       time=       7.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5138985  1.7831         -383.7308206  4.8730         -388.6037785  35.999  26.978   2.082  69.656
        *NEW* (Placed in 11)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     6228.2    
 decide> The unconnected minima in the chain and their distances are:
     2       17.09     9     9       10.57     5     3        2.86     7    11        3.29     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.3082 Dev= 0.63% S= 17.47 time= 1.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   6.84

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     944 steps. Energy=    -388.2123675       time=       3.00
 Minus side of path:                    1037 steps. Energy=    -392.4539340       time=       2.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2123675 0.65412E-01     -388.1469553  4.3070         -392.4539340  16.731  14.244   2.013  72.034
        *NEW* (Placed in 12)                                    Known (#2)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 107 RMS= 7.8586 Dev= 30.18% S= 14.44 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        222
 DNEB run yielded 1 true transition state(s) time=  24.08
 isnewts> transition state is the same as number        4 energy=     -387.5111403911
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     979 steps. Energy=    -387.8713413       time=       2.46
 Minus side of path:                    1122 steps. Energy=    -388.2955437       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8713413 0.36020         -387.5111404 0.78440         -388.2955437  21.651  19.145   2.053  70.629
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1194 Dev= 0.82% S= 2.88 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1015 steps. Energy=    -388.3767832       time=       2.38
 Minus side of path:                     999 steps. Energy=    -388.6037785       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3767832 0.31611E-01     -388.3451726 0.25861         -388.6037785   2.947   2.865   4.082  35.526
        Known (#3)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1012 Dev= 0.69% S= 3.31 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.39

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     992 steps. Energy=    -385.5138985       time=       2.17
 Minus side of path:                     997 steps. Energy=    -385.3808385       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5138985 0.18241         -385.3314907 0.49348E-01     -385.3808385   3.329   3.293  11.042  13.132
        Known (#11)                                             Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2102.9    
 decide> The unconnected minima in the chain and their distances are:
    12       12.81     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.7588 Dev= 8.55% S= 12.84 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.38

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     944 steps. Energy=    -388.2620017       time=       2.39
 Minus side of path:                     954 steps. Energy=    -388.2955437       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2620017 0.70859E-01     -388.1911424 0.10440         -388.2955437   3.468   3.400   7.437  19.497
        *NEW* (Placed in 13)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1958.6    
 decide> The unconnected minima in the chain and their distances are:
    12        7.47    13    13       11.55     5 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1038 Dev= 0.05% S= 7.49 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.41

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     933 steps. Energy=    -388.2620017       time=       2.16
 Minus side of path:                     980 steps. Energy=    -388.2123675       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2620017 0.14389         -388.1181067 0.94261E-01     -388.2123675   7.703   7.472  12.353  11.738
        Known (#13)                                             Known (#12)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_S and 13_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 0.6058 Dev= 5.80% S= 11.57 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.60
 isnewts> transition state is the same as number       11 energy=     -388.1911423643
 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:                     954 steps. Energy=    -388.2620017       time=       2.88
 Minus side of path:                     953 steps. Energy=    -388.2955437       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2620017 0.70859E-01     -388.1911424 0.10440         -388.2955437   3.468   3.400   7.437  19.498
        Known (#13)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2362.8    
 decide> The unconnected minima in the chain and their distances are:
     9       10.57     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 9_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0165 Dev= 3.43% S= 12.98 time= 25.46
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.49

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     982 steps. Energy=    -387.4425852       time=       2.81
 Minus side of path:                    1026 steps. Energy=    -388.2955437       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4425852 0.58433E-01     -387.3841522 0.91139         -388.2955437  11.297  10.619   1.510  96.047
        *NEW* (Placed in 14)                                    Known (#9)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     66.933    
 decide> The unconnected minima in the chain and their distances are:
    14        4.06     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0347 Dev= 0.22% S= 4.06 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     969 steps. Energy=    -387.4812360       time=       2.41
 Minus side of path:                     957 steps. Energy=    -387.4425852       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4812360 0.53876E-01     -387.4273597 0.15225E-01     -387.4425852   3.959   3.945   5.857  24.755
        *NEW* (Placed in 15)                                    Known (#14)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1.3464    
 decide> The unconnected minima in the chain and their distances are:
    15        1.10     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0340 Dev= 0.70% S= 1.11 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     967 steps. Energy=    -387.5217826       time=       4.08
 Minus side of path:                     971 steps. Energy=    -387.4812360       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5217826 0.43166E-01     -387.4786162 0.26198E-02     -387.4812360   1.113   1.104   3.694  39.255
        Known (#5)                                              Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -385.3808385 0.49348E-01    -385.3314907 0.18241        -385.5138985   3.329   3.293  11.042  13.132
   6     -385.5138985  1.7831        -383.7308206  4.8730        -388.6037785  35.999  26.978   2.082  69.656
   9     -388.6037785 0.25861        -388.3451726 0.31611E-01    -388.3767832   2.947   2.865   4.082  35.526
   1     -388.3767832  3.1517        -385.2251051  3.0794        -388.3045010  32.722  28.139   3.603  40.247
   2     -388.3045010  2.5822        -385.7223200  1.7995        -387.5217826  10.696   9.949   4.384  33.074
  16     -387.5217826 0.43166E-01    -387.4786162 0.26198E-02    -387.4812360   1.113   1.104   3.694  39.255
  15     -387.4812360 0.53876E-01    -387.4273597 0.15225E-01    -387.4425852   3.959   3.945   5.857  24.755
  14     -387.4425852 0.58433E-01    -387.3841522 0.91139        -388.2955437  11.297  10.619   1.510  96.047
  11     -388.2955437 0.10440        -388.1911424 0.70859E-01    -388.2620017   3.468   3.400   7.437  19.497
  12     -388.2620017 0.14389        -388.1181067 0.94261E-01    -388.2123675   7.703   7.472  12.353  11.738
   7     -388.2123675 0.65412E-01    -388.1469553  4.3070        -392.4539340  16.731  14.244   2.013  72.034

 Number of TS in the path       =     11
 Number of cycles               =      9

 Elapsed time=                               252.72
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             85933 time=         110.41 %= 43.7
 OPTIM> # of energy+gradient+Hessian calls=       933 time=           4.19 %=  1.7
