
 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)@comp29.ch.
                 Created on  5/28/12 at 12:48:46 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=    -383.6532076     RMS force=    0.9348643695E-06
 OPTIM> Final energy  =    -403.5431088     RMS force=    0.8746046231E-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=     65885.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.39     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0848 Dev= 2.33% S= 47.42 time= 7.45
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=   8.90

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1055 steps. Energy=    -403.5865482       time=       3.01
 Minus side of path:                     908 steps. Energy=    -397.3729873       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.5865482  8.0216         -395.5649812  1.8080         -397.3729873  35.900  33.704   2.095  69.211
        *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=     19350.    
 decide> The unconnected minima in the chain and their distances are:
     2        0.71     3     4       26.85     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0093 Dev= 0.53% S= 0.72 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.08

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     737 steps. Energy=    -403.5865482       time=       1.81
 Minus side of path:                     736 steps. Energy=    -403.5431088       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.5865482 0.73639E-01     -403.5129091 0.30200E-01     -403.5431088   0.717   0.713  19.797   7.324
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0767 Dev= 3.36% S= 29.70 time= 3.27
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   6.07

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1023 steps. Energy=    -396.0459701       time=       2.65
 Minus side of path:                     940 steps. Energy=    -394.7990352       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.0459701  1.2972         -394.7488081 0.50227E-01     -394.7990352  23.879  23.501   3.085  47.004
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1520.3    
 decide> The unconnected minima in the chain and their distances are:
     4       10.91     5     6        6.04     1 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2438 Dev= 0.46% S= 11.06 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1088 steps. Energy=    -398.3954940       time=       3.77
 Minus side of path:                     988 steps. Energy=    -396.5565580       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.3954940  2.0966         -396.2989029 0.25766         -396.5565580  20.248  16.670   5.190  27.938
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.8694 Dev= 1.86% S= 6.52 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   9.16

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     885 steps. Energy=    -394.4970001       time=       2.38
 Minus side of path:                    1053 steps. Energy=    -386.4609524       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4970001  10.550         -383.9470460  2.5139         -386.4609524   9.865   8.534  16.666   8.700
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1631.5    
 decide> The unconnected minima in the chain and their distances are:
     4        5.18     8     8       10.17     5     6        6.04     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.1474 Dev= 0.20% S= 5.21 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   5.02

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     856 steps. Energy=    -396.5565580       time=       3.08
 Minus side of path:                     919 steps. Energy=    -397.4177711       time=       3.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.5565580 0.61605E-02     -396.5503976 0.86737         -397.4177711   5.196   4.850   4.390  33.029
        Known (#8)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2606 Dev= 0.09% S= 10.22 time= 0.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.55

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     878 steps. Energy=    -397.0145155       time=       2.72
 Minus side of path:                     832 steps. Energy=    -396.0459701       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.0145155  1.0361         -395.9783897 0.67580E-01     -396.0459701   6.692   6.468   4.340  33.412
        *NEW* (Placed in 12)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 1_S and 6_U using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 455 RMS= 0.0698 Dev= 5.52% S= 9.93 time= 8.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        143
 DNEB run yielded 1 true transition state(s) time=  16.63

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1027 steps. Energy=    -386.0054843       time=       3.82
 Minus side of path:                    1024 steps. Energy=    -386.4609524       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0054843  1.9885         -384.0169748  2.4440         -386.4609524  19.679  15.063   2.226  65.144
        *NEW* (Placed in 13)                                    Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1018.1    
 decide> The unconnected minima in the chain and their distances are:
     4        1.78    11     8        7.05    12     6        6.04     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0457 Dev= 0.45% S= 1.78 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     860 steps. Energy=    -397.3729873       time=       2.92
 Minus side of path:                     871 steps. Energy=    -397.4177711       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.3729873 0.14548E-01     -397.3584388 0.59332E-01     -397.4177711   1.798   1.776   9.823  14.761
        Known (#4)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0598 Dev= 0.09% S= 7.08 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.07

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     896 steps. Energy=    -397.0145155       time=       3.23
 Minus side of path:                     766 steps. Energy=    -396.5565580       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.0145155 0.45898         -396.5555397 0.10184E-02     -396.5565580   7.087   7.055   2.467  58.781
        Known (#12)                                             Known (#8)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 805 RMS= 0.4255 Dev= 3.25% S= 8.32 time= 25.93
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     939 steps. Energy=    -394.8263176       time=       2.29
 Minus side of path:                     970 steps. Energy=    -390.6367514       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8263176  7.6445         -387.1818365  3.4549         -390.6367514   8.435   5.888   8.040  18.035
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1871.7    
 decide> The unconnected minima in the chain and their distances are:
     6        8.69    14    14       10.67     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2889 Dev= 0.26% S= 8.70 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.48

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     953 steps. Energy=    -394.9197839       time=       3.24
 Minus side of path:                     901 steps. Energy=    -394.8263176       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839 0.14058         -394.7792057 0.47112E-01     -394.8263176   6.185   6.057   2.381  60.893
        *NEW* (Placed in 16)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.2598 Dev= 1.18% S= 11.37 time= 0.46
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=  16.24

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     975 steps. Energy=    -394.7990352       time=       2.48
 Minus side of path:                     930 steps. Energy=    -394.9197839       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7990352 0.34855E-02     -394.7955497 0.12423         -394.9197839   3.934   3.902   2.620  55.341
        Known (#6)                                              Known (#16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     295.65    
 decide> The unconnected minima in the chain and their distances are:
    16        6.66     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8036 Dev= 0.86% S= 7.21 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  12.75
 isnewts> transition state is the same as number        5 energy=     -383.9470460019
 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:                     880 steps. Energy=    -394.4970001       time=       2.25
 Minus side of path:                    1059 steps. Energy=    -386.4609524       time=       4.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4970001  10.550         -383.9470460  2.5139         -386.4609524   9.865   8.534  16.662   8.703
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     591.29    
 decide> The unconnected minima in the chain and their distances are:
    16        6.66     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 16_F using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 525 RMS= 0.2217 Dev= 6.49% S= 11.10 time= 11.03
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):        101
 Converged to TS (number of iterations):         42
 DNEB run yielded 2 true transition state(s) time=  21.29
 isnewts> transition state is the same as number        5 energy=     -383.9470460019
 tryconnect> Will not repeat search for TS      1 same as TS      5

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     929 steps. Energy=    -397.5874160       time=       3.91
 Minus side of path:                     871 steps. Energy=    -394.4970001       time=       3.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5874160  7.2260         -390.3613707  4.1356         -394.4970001   7.988   6.755  10.005  14.493
        *NEW* (Placed in 17)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     886.94    
 decide> The unconnected minima in the chain and their distances are:
    16        6.66     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 16_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 805 RMS= 0.2989 Dev= 5.22% S= 9.64 time= 25.95
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=   9.56
 isnewts> transition state is the same as number       11 energy=     -387.1818365448
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     976 steps. Energy=    -394.9197839       time=       2.61
 Minus side of path:                     925 steps. Energy=    -383.6532076       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839  11.609         -383.3103390 0.34287         -383.6532076   7.083   6.662   4.561  31.791
        Known (#16)                                             Known (#1)

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     953 steps. Energy=    -394.8263176       time=       3.27
 Minus side of path:                     945 steps. Energy=    -390.6367514       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8263176  7.6445         -387.1818365  3.4549         -390.6367514   8.436   5.890   8.009  18.104
        Known (#14)                                             Known (#15)
 Alternative path found between members of the F set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -383.6532076 0.34287        -383.3103390  11.609        -394.9197839   7.083   6.662   4.561  31.791
  13     -394.9197839 0.12423        -394.7955497 0.34855E-02    -394.7990352   3.934   3.902   2.620  55.341
   3     -394.7990352 0.50227E-01    -394.7488081  1.2972        -396.0459701  23.879  23.501   3.085  47.004
   7     -396.0459701 0.67580E-01    -395.9783897  1.0361        -397.0145155   6.692   6.468   4.340  33.412
  10     -397.0145155 0.45898        -396.5555397 0.10184E-02    -396.5565580   7.087   7.055   2.467  58.781
   6     -396.5565580 0.61605E-02    -396.5503976 0.86737        -397.4177711   5.196   4.850   4.390  33.029
   9     -397.4177711 0.59332E-01    -397.3584388 0.14548E-01    -397.3729873   1.798   1.776   9.823  14.761
   1     -397.3729873  1.8080        -395.5649812  8.0216        -403.5865482  35.900  33.704   2.095  69.211
   2     -403.5865482 0.73639E-01    -403.5129091 0.30200E-01    -403.5431088   0.717   0.713  19.797   7.324

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

 Elapsed time=                               320.39
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            110525 time=         154.17 %= 48.1
 OPTIM> # of energy+gradient+Hessian calls=      1187 time=           6.36 %=  2.0
