
 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)@comp32.ch.
                 Created on  5/28/12 at 12:33: 8 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=    -376.8434946     RMS force=    0.9352800497E-06
 OPTIM> Final energy  =    -385.2394514     RMS force=    0.9243098185E-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=    0.21942E+06
 decide> The unconnected minima in the chain and their distances are:
     2       60.31     1 
 

 tryconnect> 630-iteration DNEB run for minima 1_S and 2_F using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6897496597E-01
 Double-ended search iterations= 630 RMS= 0.0294 Dev= 6.27% S= 74.59 time= 13.67
 Following    3 images are candidates for TS:    4    8   14  
 Converged to TS (number of iterations):         75
 Converged to TS (number of iterations):        186
 Converged to TS (number of iterations):         72
 DNEB run yielded 3 true transition state(s) time=  30.76
 isnewts> transition state is the same as number        2 energy=     -381.9539938397
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1016 steps. Energy=    -376.8434946       time=       3.22
 Minus side of path:                    1018 steps. Energy=    -376.9056308       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.8434946 0.16235E-01     -376.8272595 0.78371E-01     -376.9056308   7.557   7.467  10.740  13.502
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1061 steps. Energy=    -382.9986292       time=       3.78
 Minus side of path:                     992 steps. Energy=    -381.9741642       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9986292  1.0446         -381.9539938 0.20170E-01     -381.9741642  19.500  18.655   3.132  46.299
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1049 steps. Energy=    -382.9986292       time=       3.67
 Minus side of path:                     983 steps. Energy=    -381.9741642       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9986292  1.0446         -381.9539938 0.20170E-01     -381.9741642  19.500  18.654   3.131  46.318
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     63809.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.92     4     5       38.72     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0770 Dev= 0.03% S= 18.15 time= 1.19
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.52

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1055 steps. Energy=    -385.2394514       time=       3.29
 Minus side of path:                     946 steps. Energy=    -382.9986292       time=       2.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2394514  2.3023         -382.9371072 0.61522E-01     -382.9986292  18.317  17.924   3.563  40.694
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 3_S and 5_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0788 Dev= 1.65% S= 43.29 time= 4.91
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.84
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     68878.    
 decide> The unconnected minima in the chain and their distances are:
     5       40.99     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 5_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0751 Dev= 2.02% S= 46.29 time= 5.68
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.95
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.11611E+06
 decide> The unconnected minima in the chain and their distances are:
     5       38.72     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0561 Dev= 3.99% S= 47.57 time= 21.14
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        216
 DNEB run yielded 1 true transition state(s) time=  19.84

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     964 steps. Energy=    -382.0198249       time=       2.86
 Minus side of path:                    1079 steps. Energy=    -382.9986292       time=       3.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0198249 0.12974E-01     -382.0068513 0.99178         -382.9986292  19.800  18.993   2.987  48.538
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     56553.    
 decide> The unconnected minima in the chain and their distances are:
     6       38.38     3 
 

 tryconnect> 385-iteration DNEB run for minima 3_S and 6_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0443 Dev= 0.90% S= 41.78 time= 4.93
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        250
 DNEB run yielded 1 true transition state(s) time=  26.51
 isnewts> transition state is the same as number        5 energy=     -382.0068512894
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     989 steps. Energy=    -382.0198249       time=       2.75
 Minus side of path:                    1054 steps. Energy=    -382.9986292       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0198249 0.12974E-01     -382.0068513 0.99178         -382.9986292  19.800  18.993   2.984  48.594
        Known (#6)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     67516.    
 decide> The unconnected minima in the chain and their distances are:
     6       40.72     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 6_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.2052 Dev= 1.65% S= 45.04 time= 5.86
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        218
 DNEB run yielded 1 true transition state(s) time=  21.28

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     989 steps. Energy=    -385.8067541       time=       3.54
 Minus side of path:                     965 steps. Energy=    -385.8967771       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8067541 0.74698         -385.0597773 0.83700         -385.8967771  11.461  10.513   2.629  55.152
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.11311E+06
 decide> The unconnected minima in the chain and their distances are:
     6       38.38     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0493 Dev= 2.99% S= 44.25 time= 21.10
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.31
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.13503E+06
 decide> The unconnected minima in the chain and their distances are:
     6       40.72     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0913 Dev= 5.03% S= 47.58 time= 21.10
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        219
 DNEB run yielded 1 true transition state(s) time=  20.56

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1001 steps. Energy=    -381.5328051       time=       3.67
 Minus side of path:                    1145 steps. Energy=    -382.0757114       time=       4.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.5328051 0.27061E-01     -381.5057439 0.56997         -382.0757114  13.994  11.528   4.689  30.923
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.12985E+06
 decide> The unconnected minima in the chain and their distances are:
     2       13.60    10     9       50.31     3 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1208 Dev= 0.21% S= 13.96 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   6.75

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     998 steps. Energy=    -383.1759484       time=       3.21
 Minus side of path:                    1025 steps. Energy=    -382.0757114       time=       4.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1759484  1.3976         -381.7783156 0.29740         -382.0757114  14.610  11.957   3.573  40.583
        *NEW* (Placed in 11)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 525-iteration DNEB run for minima 3_S and 9_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 525 RMS= 0.0858 Dev= 4.67% S= 56.13 time= 9.09
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.11

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1040 steps. Energy=    -376.9056308       time=       2.84
 Minus side of path:                    1738 steps. Energy=    -382.0757114       time=       9.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.9056308 0.70668E-01     -376.8349627  5.2407         -382.0757114  58.725  55.896   1.818  79.764
        Known (#3)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     898.90    
 decide> The unconnected minima in the chain and their distances are:
     2        5.98     8     8        8.81    11 
 

 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= 0.1306 Dev= 0.02% S= 6.00 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     971 steps. Energy=    -385.2394514       time=       2.86
 Minus side of path:                    1000 steps. Energy=    -385.8967771       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2394514 0.17231E-01     -385.2222203 0.67456         -385.8967771   6.955   5.982   6.934  20.913
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1283 Dev= 0.05% S= 8.93 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.57

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     951 steps. Energy=    -383.1759484       time=       2.38
 Minus side of path:                    1032 steps. Energy=    -386.0833114       time=       4.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1759484 0.18827E-02     -383.1740658  2.9092         -386.0833114  11.204  10.500   5.609  25.851
        Known (#11)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     247.60    
 decide> The unconnected minima in the chain and their distances are:
     8        6.28    12 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3702 Dev= 0.02% S= 6.29 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        179
 DNEB run yielded 1 true transition state(s) time=  18.86

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1280 steps. Energy=    -386.0833114       time=       5.23
 Minus side of path:                     878 steps. Energy=    -383.2218571       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0833114  5.4992         -380.5840785  2.6378         -383.2218571  50.758  47.586   5.893  24.607
        Known (#12)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     495.20    
 decide> The unconnected minima in the chain and their distances are:
     8        6.28    12 
 

 tryconnect> 490-iteration DNEB run for minima 8_F and 12_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0035 Dev= 3.13% S= 6.62 time= 9.34
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     945 steps. Energy=    -385.8967771       time=       2.71
 Minus side of path:                     982 steps. Energy=    -386.0833114       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8967771 0.65498E-03     -385.8961222 0.18719         -386.0833114   6.295   6.279   2.166  66.950
        Known (#8)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -376.8434946 0.16235E-01    -376.8272595 0.78371E-01    -376.9056308   7.557   7.467  10.740  13.502
  10     -376.9056308 0.70668E-01    -376.8349627  5.2407        -382.0757114  58.725  55.896   1.818  79.764
   9     -382.0757114 0.29740        -381.7783156  1.3976        -383.1759484  14.610  11.957   3.573  40.583
  12     -383.1759484 0.18827E-02    -383.1740658  2.9092        -386.0833114  11.204  10.500   5.609  25.851
  14     -386.0833114 0.18719        -385.8961222 0.65498E-03    -385.8967771   6.295   6.279   2.166  66.950
  11     -385.8967771 0.67456        -385.2222203 0.17231E-01    -385.2394514   6.955   5.982   6.934  20.913

 Number of TS in the path       =      6
 Number of cycles               =     12

 Elapsed time=                               446.88
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            154643 time=         178.22 %= 39.9
 OPTIM> # of energy+gradient+Hessian calls=      2407 time=          12.22 %=  2.7
