OPTIM version 22284, 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 16 fetchz> Hybrid EF/BFGS transition state search, maximum steps=1000 maximum tangent space steps= 2 or 30 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> Allowed steps for largest Hessian eigenvector= 100, smallest eigenvector=2000 convergence at 0.0010% fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2 fetchz> Coordinates of second point read from file finish 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 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 30000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-09 fetchz> Number of updates before reset in LBFGS= 6000 fetchz> Number of updates before reset in XLBFGS= 10 fetchz> Number of updates before reset in mind= 5 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 fetchz> Initial guess for diagonal elements in XLBFGS= 0.1000 fetchz> Maximum step size in LBFGS energy minimization= 0.2000 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 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.10908 0.10908 0.11099 551.90806 551.90806 542.38346 symmetry> The full molecular point group is S4 . symmetry> The largest Abelian subgroup of the full molecular point group is . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 4 OPTIM> Using translational/rotational ev shift= 1000000.000 OPTIM> Initial energy= -305.5189268 RMS force= 0.6049302383E-08 OPTIM> Final energy = -305.5189268 RMS force= 0.6354321350E-08 KeyConnect> Maximum cycles = 50, maximum images = 31 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 3.00 KeyConnect> Image density = 5.00, iteration density = 150.00 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 0.03 KeyMin> L-BFGS minimization KeyLBFGS> Maximum step size per image = 0.2000000000 KeyLBFGS> 100 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^5 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 0.50209E+06 decide> The unconnected minima in the chain and their distances are: 2 13.81 1 Energies of the minima in the pair 1 2 are the same - checking distance ... tryconnect> 4650-iteration DNEB run for minima 1_S and 2_F using 31 images ... tryconnect> Changing to an even number of images for possible permutational isomer Double-ended search iterations= 4650 RMS= 2.7194 Dev= 7.43% S= 95.51 time= 25.21 Following 8 images are candidates for TS: 4 7 11 18 20 23 27 31 Converged to TS (number of iterations): 363 41 41 102 363 203 92 66. DNEB run yielded 8 true transition state(s) time= 7.89 tryconnect> All of TS found appear to be new >>>>> Path run for ts 1 ... Plus side of path: 181 steps. Energy= -287.6124032 time= 0.05 Minus side of path: 92 steps. Energy= -273.5012072 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.6124032 21.589 -266.0231098 7.4781 -273.5012072 29.899 14.844 2.086 7.671 *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: 101 steps. Energy= -286.6193943 time= 0.03 Minus side of path: 106 steps. Energy= -283.4895451 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -286.6193943 10.662 -275.9576802 7.5319 -283.4895451 13.826 5.484 6.355 2.518 *NEW* (Placed in 5) *NEW* (Placed in 6) Connection established between members of the U set. >>>>> Path run for ts 3 ... Plus side of path: 106 steps. Energy= -286.6193943 time= 0.03 Minus side of path: 81 steps. Energy= -270.8210049 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -286.6193943 16.342 -270.2771659 0.54384 -270.8210049 9.561 4.481 2.861 5.593 Known (#5) *NEW* (Placed in 7) Connection established between members of the U set. >>>>> Path run for ts 4 ... Plus side of path: 118 steps. Energy= -272.1546432 time= 0.03 Minus side of path: 98 steps. Energy= -276.9072308 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -272.1546432 1.8592 -270.2954165 6.6118 -276.9072308 15.360 6.544 9.604 1.666 *NEW* (Placed in 8) *NEW* (Placed in 9) Connection established between members of the U set. >>>>> Path run for ts 5 ... Plus side of path: 100 steps. Energy= -266.2437446 time= 0.03 Minus side of path: 196 steps. Energy= -277.4427493 time= 0.05 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -266.2437446 8.6919 -257.5518916 19.891 -277.4427493 32.578 9.792 4.418 3.621 *NEW* (Placed in 10) *NEW* (Placed in 11) Connection established between members of the U set. >>>>> Path run for ts 6 ... Plus side of path: 105 steps. Energy= -270.2552290 time= 0.03 Minus side of path: 114 steps. Energy= -273.9123389 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -270.2552290 0.19249 -270.0627404 3.8496 -273.9123389 15.189 10.110 7.784 2.055 *NEW* (Placed in 12) *NEW* (Placed in 13) rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 3.3358422069 should be 3.2331369770 COORDSB -0.7502525606176842 -0.7838241943884171 2.432633717144761 0.8671079349839369 -1.680635701004319 -1.378295591165646 -2.058609379903827 0.8773782522767307 -1.322418002987417 1.183590842988270 1.180751730864844 1.987824646804990 -1.502340052441156 -1.493195574862948 -0.1475019359502323 1.815163847539545 -1.281839765089933 1.159984871161146 6.9429152321477172E-002 2.406044600233502 -0.2150955210074622 0.3759102152226639 0.7753206519018873 -2.517132184006515 -0.8081886657565793 -0.4129331779246175 -0.6860405217078909 -3.016614654024795 3.394167260599103 -0.1859434440756282 3.334389018182290 -0.9775519159649791 2.113816719044012 1.769996755550180 -1.115254171176656 2.650918949937896 1.0136951018164336E-002 1.868789118019933 3.011778482498031 -1.226833095767697 -1.913417266794686 1.304820955590960 3.761492277961449 -3.967909938800767 0.2881569734735346 3.831575798265991 4.301522064250335 3.442138650288280 XBEST -0.5296476735186626 -0.8416619842170550 2.598827521686839 0.6055748800750158 -1.823118233026068 -1.270910272622107 -2.049813440622827 0.9438995719926736 -1.355242983582821 1.201810159127365 1.281845217974540 1.768796870047082 -1.694863783352511 -1.269427688270153 0.1768047405518103 1.740724200000634 -1.271194616152191 1.211018205112579 0.1842643241513175 2.395976166337438 -0.5152991465195396 0.5419513342328953 0.5836815652921626 -2.613994934680219 -0.6117700481386493 -2.488306581147913 -0.7913247553663828 -3.089013639376597 -0.1091443353294047 -0.1908059167120089 3.128343868209937 -1.172488008095239 1.911303927861431 1.432261213252341 -1.104210683819402 2.763324296679498 3.006615420271688 1.237145829152103 0.8585112063401941 -1.314268672731129 -1.620674853595679 1.454683129037395 4.552046857395207 -2.973552761950476 -1.492536031197258 -3.6000317217882674E-002 -2.774606430942411 -2.467283271134509 Connection established between members of the U set. >>>>> Path run for ts 7 ... Plus side of path: 126 steps. Energy= -305.5189268 time= 0.03 Minus side of path: 76 steps. Energy= -286.4135961 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 19.386 -286.1326757 0.28092 -286.4135961 13.282 6.182 5.013 3.192 Known (#2) *NEW* (Placed in 14) Unconnected minimum 14 found its way to F set. >>>>> Path run for ts 8 ... Plus side of path: 71 steps. Energy= -287.0886312 time= 0.02 Minus side of path: 99 steps. Energy= -305.5189268 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.0886312 8.5832 -278.5054543 27.013 -305.5189268 12.639 6.051 5.087 3.145 *NEW* (Placed in 15) Known (#2) Unconnected minimum 15 found its way to F set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 4 steps with 3 missing connections, weight= 85717. decide> The unconnected minima in the chain and their distances are: 14 9.47 6 6 6.21 3 3 2.87 1 tryconnect> 4650-iteration DNEB run for minima 6_U and 14_F using 31 images ... Double-ended search iterations= 4650 RMS= 3.3925 Dev= 3.57% S= 73.04 time= 23.86 Following 8 images are candidates for TS: 3 7 9 14 19 23 27 31 Converged to TS (number of iterations): 38 41 15 31 76 33 17 57. DNEB run yielded 8 true transition state(s) time= 1.55 tryconnect> All of TS found appear to be new >>>>> Path run for ts 9 ... Plus side of path: 93 steps. Energy= -275.0349812 time= 0.03 Minus side of path: 75 steps. Energy= -273.4554573 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -275.0349812 7.5572 -267.4777679 5.9777 -273.4554573 10.463 5.708 2.253 7.103 *NEW* (Placed in 16) *NEW* (Placed in 17) Connection established between members of the U set. >>>>> Path run for ts 10 ... Plus side of path: 84 steps. Energy= -280.3917546 time= 0.02 Minus side of path: 116 steps. Energy= -277.6983737 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.3917546 10.578 -269.8142503 7.8841 -277.6983737 15.893 7.321 2.288 6.992 *NEW* (Placed in 18) *NEW* (Placed in 19) Connection established between members of the U set. >>>>> Path run for ts 11 ... Plus side of path: 98 steps. Energy= -274.4701064 time= 0.03 Minus side of path: 81 steps. Energy= -280.3917546 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.4701064 3.1244 -271.3456799 9.0461 -280.3917546 9.300 5.733 5.768 2.774 *NEW* (Placed in 20) Known (#18) Connection established between members of the U set. >>>>> Path run for ts 12 ... Plus side of path: 98 steps. Energy= -273.8841221 time= 0.03 Minus side of path: 107 steps. Energy= -274.3314521 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.8841221 7.1014 -266.7827150 7.5487 -274.3314521 11.537 5.238 3.818 4.190 *NEW* (Placed in 21) *NEW* (Placed in 22) Connection established between members of the U set. >>>>> Path run for ts 13 ... Plus side of path: 79 steps. Energy= -267.1541476 time= 0.02 Minus side of path: 87 steps. Energy= -274.3518497 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -267.1541476 4.0283 -263.1258337 11.226 -274.3518497 9.919 4.608 2.337 6.845 *NEW* (Placed in 23) *NEW* (Placed in 24) Connection established between members of the U set. >>>>> Path run for ts 14 ... Plus side of path: 100 steps. Energy= -265.4590039 time= 0.03 Minus side of path: 100 steps. Energy= -278.8841666 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -265.4590039 4.2541 -261.2049225 17.679 -278.8841666 11.941 5.556 2.944 5.435 *NEW* (Placed in 25) *NEW* (Placed in 26) Connection established between members of the U set. >>>>> Path run for ts 15 ... Plus side of path: 79 steps. Energy= -278.9138609 time= 0.02 Minus side of path: 67 steps. Energy= -272.5192965 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.9138609 7.4518 -271.4620401 1.0573 -272.5192965 5.186 3.273 3.255 4.915 *NEW* (Placed in 27) *NEW* (Placed in 28) Connection established between members of the U set. >>>>> Path run for ts 16 ... Plus side of path: 89 steps. Energy= -286.4135961 time= 0.02 Minus side of path: 86 steps. Energy= -287.7338586 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -286.4135961 7.9220 -278.4916278 9.2422 -287.7338586 12.448 6.199 1.611 9.930 Known (#14) *NEW* (Placed in 29) Unconnected minimum 29 found its way to F set. tryconnect> 4650-iteration DNEB run for minima 3_U and 6_U using 31 images ... Double-ended search iterations= 4650 RMS= 4.5781 Dev= 23.69% S= 155.18 time= 23.75 Following 8 images are candidates for TS: 9 12 15 19 21 23 26 28 Converged to TS (number of iterations): 77 94 31 27 95 395 33 33. DNEB run yielded 8 true transition state(s) time= 9.07 tryconnect> All of TS found appear to be new >>>>> Path run for ts 17 ... Plus side of path: 74 steps. Energy= -282.3280072 time= 0.02 Minus side of path: 80 steps. Energy= -283.4895451 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -282.3280072 0.26255E-01 -282.3017526 1.1878 -283.4895451 3.561 2.770 6.270 2.552 *NEW* (Placed in 30) Known (#6) Connection established between members of the U set. >>>>> Path run for ts 18 ... Plus side of path: 98 steps. Energy= -276.6899643 time= 0.03 Minus side of path: 77 steps. Energy= -275.7360875 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.6899643 2.4011 -274.2888621 1.4472 -275.7360875 7.497 4.699 8.464 1.890 *NEW* (Placed in 31) *NEW* (Placed in 32) Connection established between members of the U set. >>>>> Path run for ts 19 ... Plus side of path: 76 steps. Energy= -278.0544938 time= 0.02 Minus side of path: 73 steps. Energy= -271.6847794 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.0544938 6.5448 -271.5096813 0.17510 -271.6847794 3.809 2.803 3.090 5.178 *NEW* (Placed in 33) *NEW* (Placed in 34) Connection established between members of the U set. >>>>> Path run for ts 20 ... Plus side of path: 148 steps. Energy= -278.3574244 time= 0.04 Minus side of path: 151 steps. Energy= -270.5682977 time= 0.04 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.3574244 18.378 -259.9796407 10.589 -270.5682977 34.060 9.920 2.399 6.669 *NEW* (Placed in 35) *NEW* (Placed in 36) Connection established between members of the U set. >>>>> Path run for ts 21 ... Plus side of path: 110 steps. Energy= -286.5871246 time= 0.03 Minus side of path: 103 steps. Energy= -275.2116444 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -286.5871246 17.174 -269.4129730 5.7987 -275.2116444 15.849 4.966 3.124 5.121 *NEW* (Placed in 37) *NEW* (Placed in 38) Connection established between members of the U set. >>>>> Path run for ts 22 ... Plus side of path: 88 steps. Energy= -277.2748054 time= 0.02 Minus side of path: 88 steps. Energy= -276.7790212 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -277.2748054 0.62164 -276.6531656 0.12586 -276.7790212 4.710 3.287 7.223 2.215 *NEW* (Placed in 39) *NEW* (Placed in 40) Connection established between members of the U set. >>>>> Path run for ts 23 ... Plus side of path: 74 steps. Energy= -277.2755879 time= 0.02 Minus side of path: 90 steps. Energy= -278.8375146 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -277.2755879 0.67598E-01 -277.2079898 1.6295 -278.8375146 4.591 3.191 1.233 12.978 *NEW* (Placed in 41) *NEW* (Placed in 42) Connection established between members of the U set. >>>>> Path run for ts 24 ... Plus side of path: 103 steps. Energy= -274.8752544 time= 0.03 Minus side of path: 85 steps. Energy= -265.5497451 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.8752544 9.4812 -265.3940273 0.15572 -265.5497451 7.821 3.639 1.450 11.031 *NEW* (Placed in 43) *NEW* (Placed in 44) Connection established between members of the U set. tryconnect> 2100-iteration DNEB run for minima 1_S and 3_U using 14 images ... Double-ended search iterations= 2100 RMS= 0.5988 Dev= 1.63% S= 23.05 time= 4.69 Following 3 images are candidates for TS: 5 11 14 Converged to TS (number of iterations): 123 :( 117. DNEB run yielded 2 true transition state(s) time= 11.50 isnewts> transition state is same as number 25 energy= -273.4353354707 1 of TS found appear to be new. >>>>> Path run for ts 25 ... Plus side of path: 97 steps. Energy= -274.8752544 time= 0.03 Minus side of path: 103 steps. Energy= -278.2248479 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.8752544 1.4399 -273.4353355 4.7895 -278.2248479 9.232 6.304 5.924 2.701 *NEW* (Placed in 45) *NEW* (Placed in 46) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 46 minima and 25 ts are known >>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 7 steps with 6 missing connections, weight= 29726. decide> The unconnected minima in the chain and their distances are: 14 4.31 23 23 5.94 18 18 5.37 17 17 5.25 30 30 6.04 4 4 5.35 1 tryconnect> 3150-iteration DNEB run for minima 14_F and 23_U using 21 images ... Double-ended search iterations= 3150 RMS= 0.4121 Dev= 1.54% S= 26.11 time= 10.96 Following 5 images are candidates for TS: 5 10 13 16 20 Converged to TS (number of iterations): 264 11 19 20 100. DNEB run yielded 5 true transition state(s) time= 2.13 tryconnect> All of TS found appear to be new >>>>> Path run for ts 26 ... Plus side of path: 88 steps. Energy= -267.6126153 time= 0.02 Minus side of path: 124 steps. Energy= -287.7338586 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -267.6126153 1.6133 -265.9992962 21.735 -287.7338586 19.180 9.793 4.135 3.870 *NEW* (Placed in 47) Known (#29) Unconnected minimum 47 found its way to F set. >>>>> Path run for ts 27 ... Plus side of path: 118 steps. Energy= -278.2065857 time= 0.03 Minus side of path: 81 steps. Energy= -276.5029521 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.2065857 6.8498 -271.3567395 5.1462 -276.5029521 8.785 3.926 1.711 9.353 *NEW* (Placed in 48) *NEW* (Placed in 49) Connection established between members of the U set. >>>>> Path run for ts 28 ... Plus side of path: 76 steps. Energy= -271.3279295 time= 0.02 Minus side of path: 79 steps. Energy= -276.5029521 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -271.3279295 12.603 -258.7247647 17.778 -276.5029521 8.063 3.670 3.300 4.848 *NEW* (Placed in 50) Known (#49) Connection established between members of the U set. >>>>> Path run for ts 29 ... Plus side of path: 77 steps. Energy= -267.1541476 time= 0.02 Minus side of path: 79 steps. Energy= -267.1541476 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -267.1541476 12.396 -254.7585071 12.396 -267.1541476 7.176 3.170 14.989 1.067 Known (#23) Known (#23) Connection established between members of the U set. >>>>> Path run for ts 30 ... Plus side of path: 92 steps. Energy= -267.1541476 time= 0.02 Minus side of path: 81 steps. Energy= -264.1437980 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -267.1541476 13.441 -253.7128423 10.431 -264.1437980 14.087 5.610 2.791 5.732 Known (#23) *NEW* (Placed in 51) Connection established between members of the U set. tryconnect> 4350-iteration DNEB run for minima 18_U and 23_U using 29 images ... Double-ended search iterations= 4350 RMS= 0.4311 Dev= 1.11% S= 26.31 time= 20.99 Following 4 images are candidates for TS: 7 13 17 28 Converged to TS (number of iterations): 14 19 57 13. DNEB run yielded 4 true transition state(s) time= 0.71 isnewts> transition state is same as number 32 energy= -269.6343122438 3 of TS found appear to be new. >>>>> Path run for ts 31 ... Plus side of path: 96 steps. Energy= -270.4032415 time= 0.03 Minus side of path: 88 steps. Energy= -280.3917546 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -270.4032415 8.8254 -261.5778570 18.814 -280.3917546 10.401 3.984 5.391 2.968 *NEW* (Placed in 52) Known (#18) Connection established between members of the U set. >>>>> Path run for ts 32 ... Plus side of path: 95 steps. Energy= -274.4215880 time= 0.03 Minus side of path: 104 steps. Energy= -271.7173925 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.4215880 4.7873 -269.6343122 2.0831 -271.7173925 9.534 4.230 3.524 4.540 *NEW* (Placed in 53) *NEW* (Placed in 54) Connection established between members of the U set. >>>>> Path run for ts 33 ... Plus side of path: 196 steps. Energy= -266.3081885 time= 0.05 Minus side of path: 77 steps. Energy= -267.1541476 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -266.3081885 3.6422 -262.6660376 4.4881 -267.1541476 14.608 6.183 2.730 5.860 *NEW* (Placed in 55) Known (#23) Connection established between members of the U set. tryconnect> 3900-iteration DNEB run for minima 17_U and 18_U using 26 images ... Double-ended search iterations= 3900 RMS= 0.0843 Dev= 1.36% S= 9.54 time= 16.88 Following 2 images are candidates for TS: 4 17 Converged to TS (number of iterations): 27 11. DNEB run yielded 2 true transition state(s) time= 0.14 tryconnect> All of TS found appear to be new >>>>> Path run for ts 34 ... Plus side of path: 83 steps. Energy= -273.4554573 time= 0.02 Minus side of path: 107 steps. Energy= -277.2706762 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.4554573 2.0281 -271.4273422 5.8433 -277.2706762 9.136 3.570 2.197 7.283 Known (#17) *NEW* (Placed in 56) Connection established between members of the U set. >>>>> Path run for ts 35 ... Plus side of path: 85 steps. Energy= -277.2706762 time= 0.02 Minus side of path: 79 steps. Energy= -280.3917546 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -277.2706762 4.2629 -273.0077403 7.3840 -280.3917546 6.296 3.348 2.129 7.515 Known (#56) Known (#18) Connection established between members of the U set. tryconnect> 3900-iteration DNEB run for minima 17_U and 30_U using 26 images ... Double-ended search iterations= 3900 RMS= 0.6362 Dev= 1.84% S= 18.04 time= 16.72 Following 5 images are candidates for TS: 1 4 15 22 25 Converged to TS (number of iterations): 85 87 6 8 8. DNEB run yielded 5 true transition state(s) time= 1.26 isnewts> transition state is same as number 36 energy= -271.4499113588 isnewts> transition state is same as number 17 energy= -282.3017525969 isnewts> transition state is same as number 17 energy= -282.3017525969 2 of TS found appear to be new. >>>>> Path run for ts 36 ... Plus side of path: 79 steps. Energy= -273.4554573 time= 0.02 Minus side of path: 94 steps. Energy= -277.2544062 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.4554573 2.0055 -271.4499114 5.8045 -277.2544062 7.882 3.923 2.151 7.438 Known (#17) *NEW* (Placed in 57) Connection established between members of the U set. >>>>> Path run for ts 37 ... Plus side of path: 78 steps. Energy= -282.3280072 time= 0.02 Minus side of path: 84 steps. Energy= -273.4554573 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -282.3280072 19.173 -263.1550747 10.300 -273.4554573 9.160 4.851 2.905 5.509 Known (#30) Known (#17) Connection established between members of the U set. tryconnect> 4500-iteration DNEB run for minima 4_U and 30_U using 30 images ... Double-ended search iterations= 4500 RMS= 0.8085 Dev= 3.27% S= 25.82 time= 22.21 Following 5 images are candidates for TS: 4 11 16 21 26 Converged to TS (number of iterations): 16 14 13 21 18. DNEB run yielded 5 true transition state(s) time= 0.21 isnewts> transition state is same as number 1 energy= -266.0231098225 isnewts> transition state is same as number 40 energy= -268.4735550018 3 of TS found appear to be new. >>>>> Path run for ts 38 ... Plus side of path: 92 steps. Energy= -305.5189268 time= 0.02 Minus side of path: 86 steps. Energy= -287.6124032 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 28.918 -276.6007441 11.012 -287.6124032 11.783 2.965 6.730 2.377 Known (#1) Known (#3) Unconnected minimum 3 found its way to S set. >>>>> Path run for ts 39 ... Plus side of path: 85 steps. Energy= -283.4895451 time= 0.02 Minus side of path: 87 steps. Energy= -287.6124032 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -283.4895451 9.1641 -274.3254140 13.287 -287.6124032 10.999 4.422 1.538 10.404 Known (#6) Known (#3) Unconnected minimum 6 found its way to S set. >>>>> Path run for ts 40 ... Plus side of path: 79 steps. Energy= -283.4895451 time= 0.02 Minus side of path: 88 steps. Energy= -283.4895451 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -283.4895451 15.016 -268.4735550 15.016 -283.4895451 9.250 3.171 15.157 1.056 Known (#6) Known (#6) Alternative path found between members of the S set. tryconnect> 3900-iteration DNEB run for minima 1_S and 4_S using 26 images ... Double-ended search iterations= 3900 RMS= 0.2494 Dev= 0.92% S= 17.47 time= 16.67 Following 3 images are candidates for TS: 9 16 25 Converged to TS (number of iterations): 11 10 8. DNEB run yielded 3 true transition state(s) time= 0.09 tryconnect> All of TS found appear to be new >>>>> Path run for ts 41 ... Plus side of path: 79 steps. Energy= -287.6124032 time= 0.02 Minus side of path: 83 steps. Energy= -305.5189268 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.6124032 10.510 -277.1021830 28.417 -305.5189268 10.208 3.433 7.657 2.090 Known (#3) Known (#1) Alternative path found between members of the S set. >>>>> Path run for ts 42 ... Plus side of path: 95 steps. Energy= -276.8414404 time= 0.03 Minus side of path: 100 steps. Energy= -287.6124032 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.8414404 4.7857 -272.0557666 15.557 -287.6124032 12.415 6.004 3.065 5.220 *NEW* (Placed in 58) Known (#3) Unconnected minimum 58 found its way to S set. >>>>> Path run for ts 43 ... Plus side of path: 68 steps. Energy= -273.5012072 time= 0.02 Minus side of path: 112 steps. Energy= -276.8414404 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.5012072 1.6259 -271.8753195 4.9661 -276.8414404 9.181 4.942 6.282 2.547 Known (#4) Known (#58) Alternative path found between members of the S set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 58 minima and 43 ts are known >>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 10 steps with 2 missing connections, weight= 8034.5 decide> The unconnected minima in the chain and their distances are: 2 5.54 51 55 4.89 18 tryconnect> 4050-iteration DNEB run for minima 2_F and 51_U using 27 images ... Double-ended search iterations= 4050 RMS= 3.5752 Dev= 10.38% S= 100.90 time= 18.02 Following 9 images are candidates for TS: 2 7 9 11 14 18 20 23 26 Converged to TS (number of iterations): :( :( 108 42 25 101 33 143 30. DNEB run yielded 7 true transition state(s) time= 28.30 tryconnect> All of TS found appear to be new >>>>> Path run for ts 44 ... Plus side of path: 115 steps. Energy= -287.7766940 time= 0.03 Minus side of path: 188 steps. Energy= -284.5802493 time= 0.05 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.7766940 19.477 -268.2997180 16.281 -284.5802493 32.145 13.949 1.397 11.456 *NEW* (Placed in 59) *NEW* (Placed in 60) Connection established between members of the U set. >>>>> Path run for ts 45 ... Plus side of path: 109 steps. Energy= -278.6611638 time= 0.03 Minus side of path: 84 steps. Energy= -264.7919123 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.6611638 22.209 -256.4518563 8.3401 -264.7919123 13.269 6.428 4.081 3.920 *NEW* (Placed in 61) *NEW* (Placed in 62) Connection established between members of the U set. >>>>> Path run for ts 46 ... Plus side of path: 81 steps. Energy= -278.6611638 time= 0.02 Minus side of path: 102 steps. Energy= -280.6509575 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.6611638 18.349 -260.3118113 20.339 -280.6509575 13.111 5.691 3.455 4.630 *NEW* (Placed in 63) *NEW* (Placed in 64) Connection established between members of the U set. >>>>> Path run for ts 47 ... Plus side of path: 128 steps. Energy= -281.3946525 time= 0.03 Minus side of path: 75 steps. Energy= -258.9796795 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -281.3946525 24.537 -256.8579734 2.1217 -258.9796795 14.542 6.265 2.894 5.529 *NEW* (Placed in 65) *NEW* (Placed in 66) Connection established between members of the U set. >>>>> Path run for ts 48 ... Plus side of path: 107 steps. Energy= -279.5700191 time= 0.03 Minus side of path: 93 steps. Energy= -277.2947217 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -279.5700191 18.443 -261.1269521 16.168 -277.2947217 12.274 5.487 4.298 3.722 *NEW* (Placed in 67) *NEW* (Placed in 68) Connection established between members of the U set. >>>>> Path run for ts 49 ... Plus side of path: 82 steps. Energy= -265.0558414 time= 0.02 Minus side of path: 99 steps. Energy= -281.7863672 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -265.0558414 0.16101 -264.8948325 16.892 -281.7863672 8.746 4.811 3.488 4.587 *NEW* (Placed in 69) *NEW* (Placed in 70) Connection established between members of the U set. >>>>> Path run for ts 50 ... Plus side of path: 73 steps. Energy= -276.2717217 time= 0.02 Minus side of path: 85 steps. Energy= -283.3995177 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.2717217 0.85083 -275.4208882 7.9786 -283.3995177 7.958 4.030 10.647 1.503 *NEW* (Placed in 71) *NEW* (Placed in 72) Connection established between members of the U set. tryconnect> 3600-iteration DNEB run for minima 18_S and 55_U using 24 images ... Double-ended search iterations= 3600 RMS= 4.2912 Dev= 16.17% S= 114.24 time= 14.30 Following 8 images are candidates for TS: 2 5 8 11 14 17 19 23 Converged to TS (number of iterations): 41 123 39 131 55 :( 48 10. DNEB run yielded 7 true transition state(s) time= 14.11 tryconnect> All of TS found appear to be new >>>>> Path run for ts 51 ... Plus side of path: 123 steps. Energy= -268.6345343 time= 0.03 Minus side of path: 94 steps. Energy= -268.4441874 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -268.6345343 1.0714 -267.5631697 0.88102 -268.4441874 9.331 5.418 3.854 4.152 *NEW* (Placed in 73) *NEW* (Placed in 74) Connection established between members of the U set. >>>>> Path run for ts 52 ... Plus side of path: 89 steps. Energy= -305.5189268 time= 0.02 Minus side of path: 90 steps. Energy= -280.3133459 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 31.237 -274.2817441 6.0316 -280.3133459 13.350 5.084 1.853 8.633 *NEW* (Placed in 75) *NEW* (Placed in 76) Connection established between members of the U set. >>>>> Path run for ts 53 ... Plus side of path: 93 steps. Energy= -285.0102367 time= 0.02 Minus side of path: 118 steps. Energy= -282.9718792 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -285.0102367 9.1916 -275.8186552 7.1532 -282.9718792 16.906 9.729 1.474 10.858 *NEW* (Placed in 77) *NEW* (Placed in 78) Connection established between members of the U set. >>>>> Path run for ts 54 ... Plus side of path: 124 steps. Energy= -278.9633067 time= 0.03 Minus side of path: 102 steps. Energy= -279.8487584 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.9633067 11.505 -267.4583824 12.390 -279.8487584 14.355 4.476 2.494 6.414 *NEW* (Placed in 79) *NEW* (Placed in 80) Connection established between members of the U set. >>>>> Path run for ts 55 ... Plus side of path: 86 steps. Energy= -274.8286639 time= 0.02 Minus side of path: 88 steps. Energy= -274.1753847 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.8286639 1.1977 -273.6309143 0.54447 -274.1753847 5.869 3.709 2.447 6.539 *NEW* (Placed in 81) *NEW* (Placed in 82) Connection established between members of the U set. >>>>> Path run for ts 56 ... Plus side of path: 102 steps. Energy= -276.6205601 time= 0.03 Minus side of path: 78 steps. Energy= -271.7472518 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.6205601 9.1855 -267.4350562 4.3122 -271.7472518 12.668 4.444 3.033 5.276 *NEW* (Placed in 83) *NEW* (Placed in 84) Connection established between members of the U set. >>>>> Path run for ts 57 ... Plus side of path: 87 steps. Energy= -280.8811565 time= 0.02 Minus side of path: 65 steps. Energy= -280.4459763 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.8811565 1.4737 -279.4074750 1.0385 -280.4459763 4.312 2.757 6.836 2.341 *NEW* (Placed in 85) *NEW* (Placed in 86) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 86 minima and 57 ts are known >>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 13 steps with 4 missing connections, weight= 10706. decide> The unconnected minima in the chain and their distances are: 2 5.41 72 72 3.50 61 61 3.72 51 55 5.45 52 tryconnect> 4050-iteration DNEB run for minima 2_F and 72_U using 27 images ... Double-ended search iterations= 4050 RMS= 2.6375 Dev= 20.68% S= 104.38 time= 18.12 Following 8 images are candidates for TS: 3 7 12 14 16 19 21 25 Converged to TS (number of iterations): 37 184 68 197 197 57 41 :(. DNEB run yielded 7 true transition state(s) time= 19.04 tryconnect> All of TS found appear to be new >>>>> Path run for ts 58 ... Plus side of path: 86 steps. Energy= -295.5296906 time= 0.02 Minus side of path: 103 steps. Energy= -305.5189268 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.5296906 8.5204 -287.0093040 18.510 -305.5189268 13.030 5.912 11.454 1.397 *NEW* (Placed in 87) Known (#2) Unconnected minimum 87 found its way to F set. >>>>> Path run for ts 59 ... Plus side of path: 138 steps. Energy= -278.3768156 time= 0.04 Minus side of path: 97 steps. Energy= -278.3768156 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.3768156 2.3098 -276.0670128 2.3098 -278.3768156 21.699 13.300 6.849 2.336 *NEW* (Placed in 88) Known (#88) Connection established between members of the U set. >>>>> Path run for ts 60 ... Plus side of path: 96 steps. Energy= -288.8830441 time= 0.03 Minus side of path: 97 steps. Energy= -284.8423708 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -288.8830441 18.486 -270.3967690 14.446 -284.8423708 15.009 6.174 7.096 2.255 *NEW* (Placed in 89) *NEW* (Placed in 90) Connection established between members of the U set. >>>>> Path run for ts 61 ... Plus side of path: 108 steps. Energy= -280.2833666 time= 0.03 Minus side of path: 108 steps. Energy= -280.2833666 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.2833666 4.3972 -275.8861468 4.3972 -280.2833666 21.078 13.397 5.025 3.184 *NEW* (Placed in 91) Known (#91) Connection established between members of the U set. >>>>> Path run for ts 62 ... Plus side of path: 80 steps. Energy= -284.8423708 time= 0.02 Minus side of path: 106 steps. Energy= -277.8396706 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -284.8423708 11.987 -272.8553794 4.9843 -277.8396706 12.792 6.036 4.893 3.270 Known (#90) *NEW* (Placed in 92) Connection established between members of the U set. >>>>> Path run for ts 63 ... Plus side of path: 84 steps. Energy= -276.5528130 time= 0.02 Minus side of path: 100 steps. Energy= -280.0874601 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.5528130 0.72529 -275.8275220 4.2599 -280.0874601 11.264 8.334 9.313 1.718 *NEW* (Placed in 93) *NEW* (Placed in 94) Connection established between members of the U set. >>>>> Path run for ts 64 ... Plus side of path: 95 steps. Energy= -278.6232746 time= 0.02 Minus side of path: 100 steps. Energy= -278.2010725 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.6232746 3.0232 -275.6000714 2.6010 -278.2010725 14.783 10.561 5.589 2.863 *NEW* (Placed in 95) *NEW* (Placed in 96) Connection established between members of the U set. tryconnect> 2550-iteration DNEB run for minima 61_U and 72_U using 17 images ... Double-ended search iterations= 2550 RMS= 1.7760 Dev= 6.19% S= 53.03 time= 7.19 Following 4 images are candidates for TS: 3 5 12 14 Converged to TS (number of iterations): 44 62 126 162. DNEB run yielded 4 true transition state(s) time= 2.75 isnewts> transition state is same as number 67 energy= -278.5797834964 3 of TS found appear to be new. >>>>> Path run for ts 65 ... Plus side of path: 79 steps. Energy= -275.3982203 time= 0.02 Minus side of path: 82 steps. Energy= -295.3958315 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -275.3982203 6.8479 -268.5502902 26.846 -295.3958315 11.976 6.905 10.751 1.488 *NEW* (Placed in 97) *NEW* (Placed in 98) rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 5.7370258861 should be 5.6342848457 COORDSB 1.205200243907846 0.9095309157804419 1.588447341411507 1.300158313035716 0.8961201757650012 -2.335397849030642 0.2140656312002111 -2.235645747191724 0.1101001433153457 -2.690058983609895 1.221421190708791 1.239574668984065 2.370488729019069 -0.6358089493101072 -0.2388901543496673 -0.5814931445403135 1.453175163100647 -0.4466309127872864 -0.9455894030188728 -0.7662504010298037 2.103543592543943 -0.8727713859906739 -0.8425423478131888 -2.020746830093199 2.254666035310720 -1.313712959396367 2.613834612498394 1.058525787826865 -2.306403424316204 -2.583355315873043 -1.351770966642180 2.520930684938781 2.567762364138894 3.598602335191173 1.599839295071082 1.272321867042709 1.025879223953372 3.547563030405195 -1.044492849560497 -0.9662844597200477 1.739865811062439 -2.868656285786323 -1.228125452035931 -1.407810564834538 -1.231638873626044 2.805919970250390 -1.738688039814998 0.1781602067062301 XBEST 1.386911376424806 0.7740728324207029 1.715602748323091 1.052804830132766 0.9288947355328165 -2.530718044900974 2.5544338450249726E-002 -2.300259267688572 6.0117761319965435E-002 -2.438691766046516 0.6054631201239133 0.8011008028191057 2.162663018290474 -0.6307572509805299 -0.5758625224073022 -0.1496555369778566 1.871712664381235 -0.3141297825504197 -0.7778618453440038 -0.8688415291646294 2.300930420253438 -1.261714414926832 -0.3802853046148796 -1.457041382862838 0.2573614637244487 0.5557939118948118 -3.941257465138248 1.269164122387499 0.5625086570113937 -0.9882524178535744 0.5507243100469005 -0.3614866995329722 -1.8210451218354344E-002 -0.7907718464536074 -3.306758641984869 -0.6237886563324838 0.3400519680567387 -0.5632238346737263 -0.5237510553946169 1.953482945127854 -2.785203339895650 2.237119453231164 -1.869722644945816 1.452181848807982 3.013423843567582 1.263309521267943 4.1816195118495374E-002 2.922549313033391 Connection established between members of the U set. >>>>> Path run for ts 66 ... Plus side of path: 86 steps. Energy= -286.5871246 time= 0.02 Minus side of path: 92 steps. Energy= -287.6124032 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -286.5871246 0.24023 -286.3468945 1.2655 -287.6124032 5.480 2.375 2.585 6.189 *NEW* (Placed in 99) *NEW* (Placed in 100) Connection established between members of the U set. >>>>> Path run for ts 67 ... Plus side of path: 97 steps. Energy= -295.3958315 time= 0.03 Minus side of path: 89 steps. Energy= -288.8830441 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.3958315 16.816 -278.5797835 10.303 -288.8830441 16.560 9.697 1.758 9.101 *NEW* (Placed in 101) *NEW* (Placed in 102) rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 5.0839194636 should be 4.9541350363 COORDSB 9.4514887945275697E-002 1.585434077558183 -1.893219989987519 -2.099629046838616 -1.277449253208719 -5.8613038238988266E-002 1.940370212024513 -1.338996002381910 -0.1147169431453454 4.5481061480665948E-002 1.022293041878811 2.014325377734987 -3.3938360972740958E-002 -1.083176369147785 -1.912755580381022 -1.851091665718118 1.482110796123070 5.1128296705787508E-002 1.969473868366596 1.353081648113066 0.1361946539888042 -6.5180956286833666E-002 -1.743297938931223 1.777657223316919 2.615716864111734 -0.1732127270438854 0.3648621625860756 -0.3725047248615432 -1.695177330947048 -0.5971213149117623 -4.904512709315576 -3.741993267396318 -3.606399710921995 -0.5889604743664082 3.695161054965423 -1.453250753239452 -1.017403781274635 0.8525519402685068 -4.466142557311342 -0.9074776725088740 2.204890536319840 1.142633152988163 -1.178449167252985 -1.086962390280769 0.9724818721548839 -3.429419609861104 0.2936717802901685 2.373041119497794 XBEST 0.2364896947805313 1.465075432016428 -1.806552326607327 -2.495527984972467 -1.435841089788987 -0.2940709164871805 1.763328668041651 -1.477403538940008 -5.8396477934556767E-002 0.5135996154705503 1.481425256326444 2.120650904981040 -0.2999930295264110 -1.278222372464985 -1.919045448608659 -1.577642454844164 1.036879194137234 0.2455777259284631 2.253111765150917 1.252473608255015 9.5040446450687044E-002 -0.3933662740998688 -1.044386489537649 1.616796092271156 -1.719586098257196 -1.685426898156945 -2.235046207723389 -0.7137102953750993 1.501167205408756 -1.380493869775432 -0.2755270002188100 1.446326521881816 0.2044206513013576 8.1845504985298176E-002 -1.744566184320565 0.7935311985443707 -0.6972968224923107 1.013102984279479 0.1266661391432074 2.468834327090578 -1.083857216377788 0.1197713123586511 2.459101882737007 0.5956302048924358 4.234923425703334 3.031623942580944 1.337157451313945 0.6855088480514699 Connection established between members of the U set. tryconnect> 2700-iteration DNEB run for minima 51_U and 61_U using 18 images ... Double-ended search iterations= 2700 RMS= 1.7903 Dev= 10.20% S= 31.56 time= 8.00 Following 5 images are candidates for TS: 5 7 9 11 18 Converged to TS (number of iterations): 29 92 32 30 23. DNEB run yielded 5 true transition state(s) time= 1.07 tryconnect> All of TS found appear to be new >>>>> Path run for ts 68 ... Plus side of path: 82 steps. Energy= -281.7863672 time= 0.02 Minus side of path: 86 steps. Energy= -278.2520001 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -281.7863672 4.3956 -277.3908026 0.86120 -278.2520001 5.878 3.435 6.092 2.626 *NEW* (Placed in 103) *NEW* (Placed in 104) Connection established between members of the U set. >>>>> Path run for ts 69 ... Plus side of path: 101 steps. Energy= -281.7844096 time= 0.03 Minus side of path: 88 steps. Energy= -271.0025609 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -281.7844096 11.947 -269.8374838 1.1651 -271.0025609 10.082 5.625 6.500 2.461 *NEW* (Placed in 105) *NEW* (Placed in 106) Connection established between members of the U set. >>>>> Path run for ts 70 ... Plus side of path: 75 steps. Energy= -272.7117513 time= 0.02 Minus side of path: 96 steps. Energy= -286.5871246 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -272.7117513 1.3703 -271.3414437 15.246 -286.5871246 8.247 3.557 2.572 6.222 *NEW* (Placed in 107) *NEW* (Placed in 108) Connection established between members of the U set. >>>>> Path run for ts 71 ... Plus side of path: 73 steps. Energy= -270.1532795 time= 0.02 Minus side of path: 73 steps. Energy= -267.3121544 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -270.1532795 10.224 -259.9290141 7.3831 -267.3121544 5.962 3.488 3.359 4.763 *NEW* (Placed in 109) *NEW* (Placed in 110) Connection established between members of the U set. >>>>> Path run for ts 72 ... Plus side of path: 90 steps. Energy= -287.1225061 time= 0.02 Minus side of path: 98 steps. Energy= -295.0892515 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.1225061 10.821 -276.3013472 18.788 -295.0892515 12.965 5.078 8.300 1.928 *NEW* (Placed in 111) *NEW* (Placed in 112) rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 4.8130927979 should be 4.7046999622 COORDSB 0.2640094866534599 1.391082739884433 -1.669007733069969 -2.192168263936417 -1.133592075573984 -0.1799761943447334 1.832894767845539 -1.539539601278648 -0.1514595209034698 -1.8222416854304431E-002 1.246133793735394 2.029049666348104 -9.9904163306839572E-002 -1.246991426446816 -2.017607240455391 -1.819561398872821 1.608222409162863 -3.1646817483941235E-002 2.194682923952293 1.172838553518903 0.3349726109410905 -0.1617309354802803 -1.498154393000182 1.685675228966137 0.9540981616719227 1.028366461755829 -0.2444015404372324 -0.4195363675210024 -1.621791889069352 -0.5753829925725056 3.467568729681921 2.803576238601302 2.956990122791728 3.336881035922381 1.428942802171174 -2.597401773437871 -0.8817733310046008 0.8210880248933936 -4.607257343877142 -2.250774346613560 -1.181846632915513 -0.5517728022726902 -0.4325742632927964 -0.1578328491021182 -1.286682382525233 -0.3166943439118587 -1.993585117475246 -1.027333937374471 XBEST 0.4783490238159957 1.371329300052925 -1.832114316366215 -2.555333038025983 -1.283005780512267 -0.4471537708398055 1.658556917447510 -1.589051474098048 0.1398703732005875 0.4415278291808228 1.531158007654696 2.101469473379458 -0.2314646194565275 -1.334021948314784 -1.890342100365114 -1.518579804050831 1.145547066640968 7.7587981497590414E-002 2.317752019281036 1.107608430033839 0.2355092247332574 -0.5908083281913949 -0.9495636014553633 1.615173134758068 -1.740951052870787 -1.722391144142569 -2.347038180859466 -0.6291491433354049 1.449038997880335 -1.474360687221890 -0.2640987495309820 1.377687664041672 0.1105605132641090 -3.4296112334848375E-002 -1.798407224936990 0.7910943591891149 -0.6978421691602359 0.9615885588846191 2.1126594122508318E-002 2.409658273440509 -1.184622813269349 0.2203673433171839 2.257814640688536 0.7881093917993047 4.214800999614583 2.966795525587950 1.229853536067243 0.7734509199126567 Connection established between members of the U set. tryconnect> 4050-iteration DNEB run for minima 52_S and 55_U using 27 images ... Double-ended search iterations= 4050 RMS= 2.1873 Dev= 12.08% S= 82.55 time= 17.97 Following 7 images are candidates for TS: 1 3 9 12 16 21 23 Converged to TS (number of iterations): 23 17 9 29 47 59 49. DNEB run yielded 7 true transition state(s) time= 0.84 tryconnect> All of TS found appear to be new >>>>> Path run for ts 73 ... Plus side of path: 94 steps. Energy= -280.3917546 time= 0.03 Minus side of path: 94 steps. Energy= -270.4032415 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.3917546 10.022 -270.3695148 0.33727E-01 -270.4032415 7.074 4.750 5.643 2.835 Known (#18) Known (#52) Alternative path found between members of the S set. >>>>> Path run for ts 74 ... Plus side of path: 84 steps. Energy= -280.3917546 time= 0.02 Minus side of path: 169 steps. Energy= -276.6096529 time= 0.05 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.3917546 14.762 -265.6301207 10.980 -276.6096529 24.595 10.084 2.079 7.697 Known (#18) *NEW* (Placed in 113) Unconnected minimum 113 found its way to S set. >>>>> Path run for ts 75 ... Plus side of path: 97 steps. Energy= -295.0892515 time= 0.03 Minus side of path: 77 steps. Energy= -282.3280072 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.0892515 23.569 -271.5201589 10.808 -282.3280072 12.392 6.899 5.726 2.794 *NEW* (Placed in 114) *NEW* (Placed in 115) Connection established between members of the U set. >>>>> Path run for ts 76 ... Plus side of path: 88 steps. Energy= -287.7766940 time= 0.02 Minus side of path: 84 steps. Energy= -295.5296906 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.7766940 7.5358 -280.2408498 15.289 -295.5296906 11.032 5.188 4.051 3.949 *NEW* (Placed in 116) *NEW* (Placed in 117) Connection established between members of the U set. >>>>> Path run for ts 77 ... Plus side of path: 87 steps. Energy= -273.1636053 time= 0.02 Minus side of path: 86 steps. Energy= -286.5871246 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.1636053 0.35378 -272.8098251 13.777 -286.5871246 9.550 4.850 3.886 4.117 *NEW* (Placed in 118) *NEW* (Placed in 119) Connection established between members of the U set. >>>>> Path run for ts 78 ... Plus side of path: 78 steps. Energy= -273.7068987 time= 0.02 Minus side of path: 116 steps. Energy= -278.2065857 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.7068987 4.7223 -268.9846131 9.2220 -278.2065857 12.054 6.007 5.272 3.035 *NEW* (Placed in 120) *NEW* (Placed in 121) Connection established between members of the U set. >>>>> Path run for ts 79 ... Plus side of path: 82 steps. Energy= -274.1145035 time= 0.02 Minus side of path: 75 steps. Energy= -274.9039926 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.1145035 4.3025 -269.8120439 5.0919 -274.9039926 7.561 3.776 2.850 5.614 *NEW* (Placed in 122) *NEW* (Placed in 123) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 123 minima and 79 ts are known >>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 15 steps with 5 missing connections, weight= 9335.2 decide> The unconnected minima in the chain and their distances are: 87 3.48 111 112 3.50 102 102 2.39 98 97 4.02 51 55 5.90 56 tryconnect> 2550-iteration DNEB run for minima 87_F and 111_U using 17 images ... Double-ended search iterations= 2550 RMS= 6.5026 Dev= 25.41% S= 88.68 time= 7.14 Following 8 images are candidates for TS: 1 3 5 7 9 12 14 17 Converged to TS (number of iterations): 274 152 19 121 40 69 80 :(. DNEB run yielded 7 true transition state(s) time= 11.57 tryconnect> All of TS found appear to be new >>>>> Path run for ts 80 ... Plus side of path: 118 steps. Energy= -283.6435401 time= 0.03 Minus side of path: 164 steps. Energy= -305.5189268 time= 0.04 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -283.6435401 13.883 -269.7610203 35.758 -305.5189268 34.599 10.244 6.989 2.289 *NEW* (Placed in 124) Known (#2) Unconnected minimum 124 found its way to F set. >>>>> Path run for ts 81 ... Plus side of path: 86 steps. Energy= -295.0892515 time= 0.02 Minus side of path: 98 steps. Energy= -305.5189268 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.0892515 7.7449 -287.3443295 18.175 -305.5189268 11.540 5.580 9.175 1.744 *NEW* (Placed in 125) Known (#2) Unconnected minimum 125 found its way to F set. >>>>> Path run for ts 82 ... Plus side of path: 104 steps. Energy= -297.6801573 time= 0.03 Minus side of path: 71 steps. Energy= -276.4857044 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -297.6801573 26.902 -270.7778208 5.7079 -276.4857044 15.380 5.525 3.921 4.081 *NEW* (Placed in 126) *NEW* (Placed in 127) Connection established between members of the U set. >>>>> Path run for ts 83 ... Plus side of path: 81 steps. Energy= -274.1134613 time= 0.02 Minus side of path: 68 steps. Energy= -269.0436647 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.1134613 7.6993 -266.4141149 2.6295 -269.0436647 7.934 4.866 10.458 1.530 *NEW* (Placed in 128) *NEW* (Placed in 129) Connection established between members of the U set. >>>>> Path run for ts 84 ... Plus side of path: 87 steps. Energy= -287.4069607 time= 0.02 Minus side of path: 95 steps. Energy= -287.6124032 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.4069607 12.575 -274.8320216 12.780 -287.6124032 14.197 5.582 4.004 3.996 *NEW* (Placed in 130) *NEW* (Placed in 131) Connection established between members of the U set. >>>>> Path run for ts 85 ... Plus side of path: 133 steps. Energy= -280.3151214 time= 0.04 Minus side of path: 99 steps. Energy= -275.3160456 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.3151214 15.981 -264.3338792 10.982 -275.3160456 15.543 4.480 4.207 3.803 *NEW* (Placed in 132) *NEW* (Placed in 133) Connection established between members of the U set. >>>>> Path run for ts 86 ... Plus side of path: 96 steps. Energy= -280.3151214 time= 0.03 Minus side of path: 108 steps. Energy= -274.2366840 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.3151214 14.484 -265.8314227 8.4053 -274.2366840 15.660 6.592 4.825 3.316 *NEW* (Placed in 134) *NEW* (Placed in 135) Connection established between members of the U set. tryconnect> 2550-iteration DNEB run for minima 102_U and 112_U using 17 images ... Double-ended search iterations= 2550 RMS= 2.3883 Dev= 13.20% S= 36.67 time= 7.13 Following 7 images are candidates for TS: 2 5 7 9 11 13 16 Converged to TS (number of iterations): 16 15 362 67 148 43 207. DNEB run yielded 7 true transition state(s) time= 7.65 isnewts> transition state is same as number 88 energy= -281.1204571032 6 of TS found appear to be new. >>>>> Path run for ts 87 ... Plus side of path: 70 steps. Energy= -295.0892515 time= 0.02 Minus side of path: 82 steps. Energy= -288.8830441 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.0892515 23.593 -271.4957618 17.387 -288.8830441 8.305 4.059 8.150 1.963 Known (#112) Known (#102) Connection established between members of the U set. >>>>> Path run for ts 88 ... Plus side of path: 87 steps. Energy= -295.0892515 time= 0.02 Minus side of path: 76 steps. Energy= -288.8830441 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.0892515 13.969 -281.1204571 7.7626 -288.8830441 8.908 4.013 7.300 2.192 Known (#112) *NEW* (Placed in 136) Connection established between members of the U set. >>>>> Path run for ts 89 ... Plus side of path: 82 steps. Energy= -275.4186620 time= 0.02 Minus side of path: 88 steps. Energy= -295.0892515 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -275.4186620 1.6060 -273.8126707 21.277 -295.0892515 10.521 4.127 2.245 7.126 *NEW* (Placed in 137) Known (#112) Connection established between members of the U set. >>>>> Path run for ts 90 ... Plus side of path: 70 steps. Energy= -274.6346264 time= 0.02 Minus side of path: 95 steps. Energy= -295.0892515 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.6346264 0.10834E-01 -274.6237922 20.465 -295.0892515 8.389 5.979 6.233 2.567 *NEW* (Placed in 138) Known (#112) Connection established between members of the U set. >>>>> Path run for ts 91 ... Plus side of path: 83 steps. Energy= -295.0892515 time= 0.02 Minus side of path: 109 steps. Energy= -297.6801573 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.0892515 12.478 -282.6112676 15.069 -297.6801573 12.259 6.892 5.221 3.065 rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 3.4878576369 should be 3.3875617206 COORDSB 1.345323653432174 0.8369424144868524 -1.555656422336068 1.066656973960427 0.1790407204137961 2.052153505201872 -2.148423672370324 1.205236674832322 -0.1151243176599111 -0.3094466842976250 -2.213988799779358 -0.3765063713784950 0.2924178271544974 2.358571964313352 0.5135066106665974 2.254601608334460 -1.190432974570028 -4.4014869278682742E-002 -1.087642468550555 -0.3594325905157543 -2.121205305686136 -1.413487237660015 -0.8159374092612541 1.646847170556159 2.536984703461267 0.5987711534960802 -2.971144493055201 -2.841704515856196 -0.6172243954067448 -0.5546186438906331 -2.387840140721628 -1.598278290705039 1.020028948663392 1.843860333377823 -5.2022751808870081E-002 4.234097903943033 0.6034606153437364 4.128037305270282 2.012179986492522 1.828346078562044 -3.514056321832843 -0.1501150750671916 -0.4187290956995270 2.639163938734829 -2.030072383295419 -1.373749271010505 -1.595766380930821 -1.806662021104291 XBEST 1.346628017282976 0.7968408496426689 -1.640395807472201 1.047818425378955 0.3180585976907815 2.209635404924224 -2.039062356194242 1.080805673357202 -0.2350115529956750 -0.3298167637698982 -2.175097602762874 -0.3010093692302245 0.3130806282580786 2.267577798517391 0.3686152460061533 2.168967431320952 -1.048025601434127 9.4299372713408186E-002 -1.030958186466103 -0.4962226804034674 -2.278855980962684 -1.476657195807680 -0.7439370346876477 1.782722687102334 2.678250427132649 0.5578952927627395 -2.810477109374220 -1.492982225542419 1.135876464637947 -1.756747014143988 9.5016440154450127E-002 -2.536378455059958 2.264617652711206 2.021994400285049 0.2753644088591041 4.162766712422711 -2.970703799975532 -7.9660143961973864E-002 3.367592768593534 -1.036707511210083 2.265524584356709 -3.7971138999100880E-002 -0.3484080810576087 2.696787514578437 -2.278461286216946 -0.2665745176200625 -0.8580093812088221 -4.197241134450556 *NEW* (Placed in 139) *NEW* (Placed in 140) rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 3.6715896124 should be 3.5368792037 COORDSB 1.345323653432174 0.8369424144868524 -1.555656422336068 1.066656973960427 0.1790407204137961 2.052153505201872 -2.148423672370324 1.205236674832322 -0.1151243176599111 -0.3094466842976250 -2.213988799779358 -0.3765063713784950 0.2924178271544974 2.358571964313352 0.5135066106665974 2.254601608334460 -1.190432974570028 -4.4014869278682742E-002 -1.087642468550555 -0.3594325905157543 -2.121205305686136 -1.413487237660015 -0.8159374092612541 1.646847170556159 2.536984703461267 0.5987711534960802 -2.971144493055201 -2.841704515856196 -0.6172243954067448 -0.5546186438906331 -2.387840140721628 -1.598278290705039 1.020028948663392 1.843860333377823 -5.2022751808870081E-002 4.234097903943033 0.6034606153437364 4.128037305270282 2.012179986492522 1.828346078562044 -3.514056321832843 -0.1501150750671916 -0.4187290956995270 2.639163938734829 -2.030072383295419 -1.373749271010505 -1.595766380930821 -1.806662021104291 XBEST 1.329303157455210 0.6925248185002040 -1.594917396791182 1.046002314547033 0.3964537651424367 2.207199060314315 -2.034269755945219 1.240220419529468 -0.2760892452993677 -0.2928731986305620 -2.352308556988329 -0.2260393309994950 0.3707867191674432 2.324112190018313 0.3110099247182009 2.147247423598754 -1.122215479970608 0.1677660306752632 -1.100435146607786 -0.5458097782671772 -2.189868542495123 -1.465761513581835 -0.6329773780443804 1.600939499962723 2.759573291698416 0.4369418736269375 -2.765695173597081 -1.272963667227535 1.224279366337818 -1.894354905764030 4.2110411504186880E-002 -2.440744474020273 2.343283138461336 -1.314635391112863 -4.308960399523627 1.917640826659170 -2.851423714094242 9.5819297404275763E-002 3.460600517425441 -1.130519490710548 2.080317907135668 -5.9818828760021033E-003 -0.3017567219127030 2.823421239670044 -2.379070537511896 -1.982532260893638 1.036966833202602 -1.773582106541190 rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 3.4878576369 should be 3.3875617206 COORDSB 1.345323653432174 0.8369424144868524 -1.555656422336068 1.066656973960427 0.1790407204137961 2.052153505201872 -2.148423672370324 1.205236674832322 -0.1151243176599111 -0.3094466842976250 -2.213988799779358 -0.3765063713784950 0.2924178271544974 2.358571964313352 0.5135066106665974 2.254601608334460 -1.190432974570028 -4.4014869278682742E-002 -1.087642468550555 -0.3594325905157543 -2.121205305686136 -1.413487237660015 -0.8159374092612541 1.646847170556159 2.536984703461267 0.5987711534960802 -2.971144493055201 -2.841704515856196 -0.6172243954067448 -0.5546186438906331 -2.387840140721628 -1.598278290705039 1.020028948663392 1.843860333377823 -5.2022751808870081E-002 4.234097903943033 0.6034606153437364 4.128037305270282 2.012179986492522 1.828346078562044 -3.514056321832843 -0.1501150750671916 -0.4187290956995270 2.639163938734829 -2.030072383295419 -1.373749271010505 -1.595766380930821 -1.806662021104291 XBEST 1.346628017282975 0.7968408496426678 -1.640395807472200 1.047818425378954 0.3180585976907825 2.209635404924223 -2.039062356194241 1.080805673357201 -0.2350115529956758 -0.3298167637698975 -2.175097602762873 -0.3010093692302239 0.3130806282580780 2.267577798517389 0.3686152460061524 2.168967431320951 -1.048025601434127 9.4299372713409088E-002 -1.030958186466101 -0.4962226804034680 -2.278855980962683 -1.476657195807680 -0.7439370346876466 1.782722687102333 -1.612267961471530 -0.3358448848788681 1.691866508817976 2.156959131674388 -1.641037027058181 2.538028550757138 -8.0492043603192259E-002 2.148662745805047 -1.918443824566400 -0.7183943140141115 -9.7834210410449984E-002 -1.478989227838666 1.185181753567792 3.1780936595257207E-002 -1.343523209152246 1.577451925003528 -3.447217347316110 5.7776803641360668E-002 0.2686612175667348 -2.079521849740373 1.756945996991669 0.1236420023023784 0.3979600107092158 1.946755086129506 Connection established between members of the U set. >>>>> Path run for ts 92 ... Plus side of path: 141 steps. Energy= -276.4454654 time= 0.04 Minus side of path: 105 steps. Energy= -287.7766940 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.4454654 1.5468 -274.8986454 12.878 -287.7766940 18.952 8.149 4.922 3.251 *NEW* (Placed in 141) Known (#59) Connection established between members of the U set. tryconnect> 1650-iteration DNEB run for minima 98_U and 102_U using 11 images ... Double-ended search iterations= 1650 RMS= 2.2234 Dev= 2.77% S= 29.86 time= 2.85 Following 5 images are candidates for TS: 3 5 7 9 11 Converged to TS (number of iterations): 37 18 62 72 61. DNEB run yielded 5 true transition state(s) time= 1.04 isnewts> transition state is same as number 93 energy= -278.8784176286 isnewts> transition state is same as number 94 energy= -281.1204571032 isnewts> transition state is same as number 94 energy= -281.1204571032 2 of TS found appear to be new. >>>>> Path run for ts 93 ... Plus side of path: 106 steps. Energy= -295.3958315 time= 0.03 Minus side of path: 90 steps. Energy= -288.8830441 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.3958315 16.517 -278.8784176 10.005 -288.8830441 15.153 7.733 5.115 3.128 Known (#98) Known (#102) Connection established between members of the U set. >>>>> Path run for ts 94 ... Plus side of path: 103 steps. Energy= -288.8830441 time= 0.03 Minus side of path: 105 steps. Energy= -295.0892515 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -288.8830441 7.7626 -281.1204571 13.969 -295.0892515 16.851 9.095 2.057 7.778 Known (#102) *NEW* (Placed in 142) Connection established between members of the U set. tryconnect> 3000-iteration DNEB run for minima 51_U and 97_U using 20 images ... Double-ended search iterations= 3000 RMS= 292.2119 Dev= 120.41% S= 917.65 time= 9.89 Following 8 images are candidates for TS: 1 3 5 7 10 14 16 20 Converged to TS (number of iterations): 84 228 259 129 85 106 669 :(. DNEB run yielded 7 true transition state(s) time= 11.97 TS rack redimentioned to hold 200 ts. tryconnect> All of TS found appear to be new >>>>> Path run for ts 95 ... Plus side of path: 79 steps. Energy= -274.1234072 time= 0.02 Minus side of path: 92 steps. Energy= -263.3483481 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.1234072 25.480 -248.6432210 14.705 -263.3483481 13.264 5.190 4.443 3.602 *NEW* (Placed in 143) *NEW* (Placed in 144) Connection established between members of the U set. >>>>> Path run for ts 96 ... Plus side of path: 103 steps. Energy= -275.1283289 time= 0.03 Minus side of path: 79 steps. Energy= -261.2147896 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -275.1283289 14.374 -260.7548146 0.45997 -261.2147896 8.834 5.250 2.224 7.194 *NEW* (Placed in 145) *NEW* (Placed in 146) Connection established between members of the U set. >>>>> Path run for ts 97 ... Plus side of path: 135 steps. Energy= -281.2514320 time= 0.04 Minus side of path: 114 steps. Energy= -263.7757461 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -281.2514320 20.500 -260.7516529 3.0241 -263.7757461 21.117 9.712 2.403 6.658 *NEW* (Placed in 147) *NEW* (Placed in 148) Connection established between members of the U set. >>>>> Path run for ts 98 ... Plus side of path: 78 steps. Energy= -282.3280072 time= 0.02 Minus side of path: 108 steps. Energy= -275.2010480 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -282.3280072 19.950 -262.3777337 12.823 -275.2010480 18.082 10.847 5.775 2.770 *NEW* (Placed in 149) *NEW* (Placed in 150) Connection established between members of the U set. >>>>> Path run for ts 99 ... Plus side of path: 90 steps. Energy= -273.2789072 time= 0.02 Minus side of path: 91 steps. Energy= -290.0524475 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.2789072 0.37465 -272.9042557 17.148 -290.0524475 6.738 3.076 3.231 4.952 *NEW* (Placed in 151) *NEW* (Placed in 152) Minima rack redimentioned to hold 300 minima. Connection established between members of the U set. >>>>> Path run for ts 100 ... Plus side of path: 138 steps. Energy= -247.3454214 time= 0.04 Minus side of path: 354 steps. Energy= -272.8789216 time= 0.11 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -247.3454214 20.641 -226.7046081 46.174 -272.8789216 55.771 14.620 2.185 7.324 *NEW* (Placed in 153) *NEW* (Placed in 154) Connection established between members of the U set. >>>>> Path run for ts 101 ... Plus side of path: 234 steps. Energy= -278.6611638 time= 0.07 Minus side of path: 203 steps. Energy= -270.5692665 time= 0.06 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.6611638 31.704 -246.9570192 23.612 -270.5692665 59.884 27.374 6.392 2.503 *NEW* (Placed in 155) *NEW* (Placed in 156) Connection established between members of the U set. tryconnect> 4350-iteration DNEB run for minima 55_U and 56_S using 29 images ... Double-ended search iterations= 4350 RMS= 2.4626 Dev= 9.64% S= 100.95 time= 20.86 Following 7 images are candidates for TS: 3 10 12 15 19 24 28 Converged to TS (number of iterations): 21 52 111 157 816 17 296. DNEB run yielded 7 true transition state(s) time= 10.97 tryconnect> All of TS found appear to be new >>>>> Path run for ts 102 ... Plus side of path: 79 steps. Energy= -280.3917546 time= 0.02 Minus side of path: 66 steps. Energy= -279.9724659 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.3917546 2.0424 -278.3493997 1.6231 -279.9724659 5.456 3.469 9.207 1.738 Known (#18) *NEW* (Placed in 157) Unconnected minimum 157 found its way to S set. >>>>> Path run for ts 103 ... Plus side of path: 81 steps. Energy= -281.7844096 time= 0.02 Minus side of path: 74 steps. Energy= -283.1965419 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -281.7844096 7.7700 -274.0144092 9.1821 -283.1965419 10.005 4.698 3.243 4.934 *NEW* (Placed in 158) *NEW* (Placed in 159) Connection established between members of the U set. >>>>> Path run for ts 104 ... Plus side of path: 75 steps. Energy= -270.5635376 time= 0.02 Minus side of path: 109 steps. Energy= -274.8801504 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -270.5635376 6.0736 -264.4899256 10.390 -274.8801504 16.272 9.059 5.397 2.965 *NEW* (Placed in 160) *NEW* (Placed in 161) Connection established between members of the U set. >>>>> Path run for ts 105 ... Plus side of path: 121 steps. Energy= -275.9263368 time= 0.03 Minus side of path: 69 steps. Energy= -273.2700275 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -275.9263368 3.6536 -272.2727429 0.99728 -273.2700275 14.376 11.485 9.074 1.763 *NEW* (Placed in 162) *NEW* (Placed in 163) Connection established between members of the U set. >>>>> Path run for ts 106 ... Plus side of path: 167 steps. Energy= -283.0820047 time= 0.05 Minus side of path: 180 steps. Energy= -283.0820047 time= 0.05 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -283.0820047 14.249 -268.8325321 14.249 -283.0820047 44.307 22.084 5.550 2.883 *NEW* (Placed in 164) *NEW* (Placed in 165) Connection established between members of the U set. >>>>> Path run for ts 107 ... Plus side of path: 72 steps. Energy= -272.3054952 time= 0.02 Minus side of path: 67 steps. Energy= -273.9885457 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -272.3054952 0.25776 -272.0477377 1.9408 -273.9885457 2.929 2.106 3.286 4.869 *NEW* (Placed in 166) *NEW* (Placed in 167) Connection established between members of the U set. >>>>> Path run for ts 108 ... Plus side of path: 128 steps. Energy= -294.1921148 time= 0.03 Minus side of path: 145 steps. Energy= -294.1921148 time= 0.04 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -294.1921148 23.002 -271.1899499 23.002 -294.1921148 35.248 12.762 15.551 1.029 *NEW* (Placed in 168) Known (#168) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 168 minima and 108 ts are known >>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 15 steps with 3 missing connections, weight= 6273.6 decide> The unconnected minima in the chain and their distances are: 87 4.22 136 98 4.97 149 150 4.53 20 tryconnect> 3150-iteration DNEB run for minima 87_F and 136_U using 21 images ... Double-ended search iterations= 3150 RMS= 608.7060 Dev= 73.58% S= 454.69 time= 10.96 Following 7 images are candidates for TS: 2 5 7 12 16 19 21 Converged to TS (number of iterations): :( 34 125 :( 848 997 :(. DNEB run yielded 4 true transition state(s) time= 50.23 tryconnect> All of TS found appear to be new >>>>> Path run for ts 109 ... Plus side of path: 86 steps. Energy= -305.5189268 time= 0.03 Minus side of path: 69 steps. Energy= -295.5296906 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 26.089 -279.4296897 16.100 -295.5296906 10.532 4.348 7.178 2.229 *NEW* (Placed in 169) *NEW* (Placed in 170) Connection established between members of the U set. >>>>> Path run for ts 110 ... Plus side of path: 88 steps. Energy= -276.5658315 time= 0.02 Minus side of path: 84 steps. Energy= -280.3574905 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.5658315 9.0505 -267.5153259 12.842 -280.3574905 11.612 7.280 4.083 3.918 *NEW* (Placed in 171) *NEW* (Placed in 172) Connection established between members of the U set. >>>>> Path run for ts 111 ... Plus side of path: 225 steps. Energy= -242.5714960 time= 0.07 Minus side of path: 575 steps. Energy= -276.5150265 time= 0.20 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -242.5714960 13.506 -229.0654966 47.450 -276.5150265 109.944 29.310 3.433 4.661 *NEW* (Placed in 173) *NEW* (Placed in 174) Connection established between members of the U set. >>>>> Path run for ts 112 ... Plus side of path: 139 steps. Energy= -278.4535158 time= 0.04 Minus side of path: 107 steps. Energy= -277.8626044 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.4535158 4.5647 -273.8887854 3.9738 -277.8626044 16.487 6.638 2.876 5.564 *NEW* (Placed in 175) *NEW* (Placed in 176) Connection established between members of the U set. tryconnect> 3600-iteration DNEB run for minima 98_U and 149_U using 24 images ... Double-ended search iterations= 3600 RMS= 1.6081 Dev= 14.11% S= 48.28 time= 14.37 Following 9 images are candidates for TS: 2 5 8 10 12 16 18 20 23 Converged to TS (number of iterations): 19 12 22 18 83 24 :( 18 34. DNEB run yielded 8 true transition state(s) time= 14.03 isnewts> transition state is same as number 88 energy= -281.1204571032 isnewts> transition state is same as number 118 energy= -271.5201589038 6 of TS found appear to be new. >>>>> Path run for ts 113 ... Plus side of path: 75 steps. Energy= -297.6801573 time= 0.02 Minus side of path: 81 steps. Energy= -295.3958315 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -297.6801573 15.504 -282.1765222 13.219 -295.3958315 9.569 5.504 7.496 2.134 *NEW* (Placed in 177) Known (#98) Connection established between members of the U set. >>>>> Path run for ts 114 ... Plus side of path: 68 steps. Energy= -297.6801573 time= 0.02 Minus side of path: 65 steps. Energy= -295.3958315 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -297.6801573 19.082 -278.5983890 16.797 -295.3958315 6.401 3.827 7.785 2.055 Known (#177) Known (#98) Connection established between members of the U set. >>>>> Path run for ts 115 ... Plus side of path: 84 steps. Energy= -295.3958315 time= 0.02 Minus side of path: 80 steps. Energy= -288.8830441 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.3958315 16.816 -278.5797835 10.303 -288.8830441 10.505 4.864 8.410 1.902 Known (#98) Known (#136) Connection established between members of the U set. >>>>> Path run for ts 116 ... Plus side of path: 96 steps. Energy= -295.0892515 time= 0.03 Minus side of path: 74 steps. Energy= -288.8830441 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.0892515 15.525 -279.5641728 9.3189 -288.8830441 12.163 5.040 6.274 2.550 Known (#112) Known (#102) Connection established between members of the U set. >>>>> Path run for ts 117 ... Plus side of path: 101 steps. Energy= -283.4895451 time= 0.03 Minus side of path: 96 steps. Energy= -283.4895451 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -283.4895451 22.308 -261.1820122 22.308 -283.4895451 14.029 4.244 15.008 1.066 *NEW* (Placed in 178) Known (#178) Connection established between members of the U set. >>>>> Path run for ts 118 ... Plus side of path: 73 steps. Energy= -282.3280072 time= 0.02 Minus side of path: 97 steps. Energy= -295.0892515 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -282.3280072 10.808 -271.5201589 23.569 -295.0892515 12.663 6.757 4.846 3.302 Known (#149) Known (#112) Connection established between members of the U set. tryconnect> 3300-iteration DNEB run for minima 20_S and 150_U using 22 images ... Double-ended search iterations= 3300 RMS= 4.3177 Dev= 20.19% S= 98.42 time= 12.01 Following 8 images are candidates for TS: 1 6 8 10 13 15 19 22 Converged to TS (number of iterations): 64 137 825 255 96 81 91 45. DNEB run yielded 8 true transition state(s) time= 12.16 tryconnect> All of TS found appear to be new >>>>> Path run for ts 119 ... Plus side of path: 96 steps. Energy= -277.4121273 time= 0.03 Minus side of path: 78 steps. Energy= -273.9121421 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -277.4121273 4.0861 -273.3260659 0.58608 -273.9121421 6.886 3.339 4.730 3.382 *NEW* (Placed in 179) *NEW* (Placed in 180) Connection established between members of the U set. >>>>> Path run for ts 120 ... Plus side of path: 157 steps. Energy= -287.6124032 time= 0.04 Minus side of path: 93 steps. Energy= -273.5012072 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.6124032 21.589 -266.0231098 7.4781 -273.5012072 27.279 14.095 2.034 7.866 *NEW* (Placed in 181) *NEW* (Placed in 182) Connection established between members of the U set. >>>>> Path run for ts 121 ... Plus side of path: 154 steps. Energy= -283.9591715 time= 0.04 Minus side of path: 167 steps. Energy= -283.4364567 time= 0.05 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -283.9591715 6.2852 -277.6739684 5.7625 -283.4364567 32.021 16.739 1.333 12.007 *NEW* (Placed in 183) *NEW* (Placed in 184) Connection established between members of the U set. >>>>> Path run for ts 122 ... Plus side of path: 165 steps. Energy= -279.8487584 time= 0.05 Minus side of path: 138 steps. Energy= -279.0221630 time= 0.04 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -279.8487584 15.399 -264.4497428 14.572 -279.0221630 32.980 12.866 3.705 4.318 *NEW* (Placed in 185) *NEW* (Placed in 186) Connection established between members of the U set. >>>>> Path run for ts 123 ... Plus side of path: 107 steps. Energy= -276.6047799 time= 0.03 Minus side of path: 101 steps. Energy= -287.7338586 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.6047799 2.6351 -273.9697153 13.764 -287.7338586 13.745 6.490 2.369 6.755 *NEW* (Placed in 187) *NEW* (Placed in 188) Connection established between members of the U set. >>>>> Path run for ts 124 ... Plus side of path: 96 steps. Energy= -275.4497645 time= 0.03 Minus side of path: 103 steps. Energy= -282.4308921 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -275.4497645 0.17000 -275.2797670 7.1511 -282.4308921 8.457 4.266 2.426 6.595 *NEW* (Placed in 189) *NEW* (Placed in 190) Connection established between members of the U set. >>>>> Path run for ts 125 ... Plus side of path: 96 steps. Energy= -272.1261623 time= 0.03 Minus side of path: 106 steps. Energy= -271.5823300 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -272.1261623 1.3644 -270.7617271 0.82060 -271.5823300 7.971 5.080 1.930 8.292 *NEW* (Placed in 191) *NEW* (Placed in 192) Connection established between members of the U set. >>>>> Path run for ts 126 ... Plus side of path: 126 steps. Energy= -273.1636053 time= 0.03 Minus side of path: 108 steps. Energy= -277.8626044 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.1636053 1.5190 -271.6445575 6.2180 -277.8626044 13.542 5.387 2.234 7.164 *NEW* (Placed in 193) *NEW* (Placed in 194) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 194 minima and 126 ts are known >>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 14 steps with 4 missing connections, weight= 2401.0 decide> The unconnected minima in the chain and their distances are: 87 3.83 170 170 3.00 112 150 4.06 179 179 2.97 20 Energies of the minima in the pair 87 170 are the same - checking distance ... tryconnect> 2850-iteration DNEB run for minima 87_F and 170_U using 19 images ... tryconnect> Changing to an even number of images for possible permutational isomer Double-ended search iterations= 2850 RMS= 0.3024 Dev= 1.47% S= 18.32 time= 9.38 Following 3 images are candidates for TS: 4 14 17 Converged to TS (number of iterations): 14 15 10. DNEB run yielded 3 true transition state(s) time= 0.12 tryconnect> All of TS found appear to be new >>>>> Path run for ts 127 ... Plus side of path: 86 steps. Energy= -295.5296906 time= 0.02 Minus side of path: 87 steps. Energy= -297.7938484 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.5296906 12.080 -283.4491913 14.345 -297.7938484 12.334 5.344 2.033 7.871 Known (#87) *NEW* (Placed in 195) Unconnected minimum 195 found its way to F set. >>>>> Path run for ts 128 ... Plus side of path: 88 steps. Energy= -287.7338586 time= 0.02 Minus side of path: 77 steps. Energy= -297.7938484 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.7338586 2.6521 -285.0817599 12.712 -297.7938484 8.360 4.791 4.553 3.514 *NEW* (Placed in 196) Known (#195) Unconnected minimum 196 found its way to F set. >>>>> Path run for ts 129 ... Plus side of path: 80 steps. Energy= -287.7338586 time= 0.02 Minus side of path: 68 steps. Energy= -295.5296906 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.7338586 3.4437 -284.2901979 11.239 -295.5296906 4.992 2.591 1.751 9.137 Known (#196) Known (#170) Unconnected minimum 170 found its way to F set. tryconnect> 2250-iteration DNEB run for minima 112_U and 170_F using 15 images ... Double-ended search iterations= 2250 RMS= 1.5330 Dev= 0.91% S= 24.79 time= 5.51 Following 2 images are candidates for TS: 9 11 Converged to TS (number of iterations): 18 22. DNEB run yielded 2 true transition state(s) time= 0.11 tryconnect> All of TS found appear to be new >>>>> Path run for ts 130 ... Plus side of path: 99 steps. Energy= -287.7766940 time= 0.03 Minus side of path: 82 steps. Energy= -295.0892515 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.7766940 10.167 -277.6098266 17.479 -295.0892515 12.972 5.755 3.467 4.615 *NEW* (Placed in 197) Known (#112) Connection established between members of the U set. >>>>> Path run for ts 131 ... Plus side of path: 87 steps. Energy= -297.7938484 time= 0.02 Minus side of path: 68 steps. Energy= -295.5296906 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -297.7938484 21.619 -276.1747308 19.355 -295.5296906 10.499 4.641 7.475 2.141 Known (#195) Known (#170) Alternative path found between members of the F set. tryconnect> 3000-iteration DNEB run for minima 150_U and 179_U using 20 images ... Double-ended search iterations= 3000 RMS= 4.8645 Dev= 16.30% S= 111.27 time= 9.86 Following 6 images are candidates for TS: 1 4 6 10 15 19 Converged to TS (number of iterations): 10 31 13 81 34 104. DNEB run yielded 6 true transition state(s) time= 1.22 tryconnect> All of TS found appear to be new >>>>> Path run for ts 132 ... Plus side of path: 84 steps. Energy= -275.2010480 time= 0.02 Minus side of path: 96 steps. Energy= -274.4701064 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -275.2010480 1.4938 -273.7072607 0.76285 -274.4701064 5.350 3.609 7.382 2.168 Known (#150) Known (#20) Unconnected minimum 150 found its way to S set. >>>>> Path run for ts 133 ... Plus side of path: 79 steps. Energy= -274.4701064 time= 0.02 Minus side of path: 93 steps. Energy= -277.4121273 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.4701064 0.34004E-01 -274.4361027 2.9760 -277.4121273 6.264 3.105 6.700 2.388 Known (#20) Known (#179) Unconnected minimum 179 found its way to S set. >>>>> Path run for ts 134 ... Plus side of path: 112 steps. Energy= -274.5371344 time= 0.03 Minus side of path: 83 steps. Energy= -276.8846621 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.5371344 8.9618 -265.5753452 11.309 -276.8846621 14.549 7.222 1.926 8.306 *NEW* (Placed in 198) *NEW* (Placed in 199) Connection established between members of the U set. >>>>> Path run for ts 135 ... Plus side of path: 87 steps. Energy= -277.9060428 time= 0.02 Minus side of path: 82 steps. Energy= -297.6801573 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -277.9060428 8.5628 -269.3432459 28.337 -297.6801573 10.611 5.549 3.166 5.054 *NEW* (Placed in 200) *NEW* (Placed in 201) Connection established between members of the U set. >>>>> Path run for ts 136 ... Plus side of path: 79 steps. Energy= -281.4986747 time= 0.02 Minus side of path: 76 steps. Energy= -281.5624863 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -281.4986747 0.16149 -281.3371802 0.22531 -281.5624863 2.821 2.332 13.654 1.172 *NEW* (Placed in 202) *NEW* (Placed in 203) Connection established between members of the U set. >>>>> Path run for ts 137 ... Plus side of path: 76 steps. Energy= -275.6315568 time= 0.02 Minus side of path: 112 steps. Energy= -279.0440310 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -275.6315568 7.4861 -268.1454862 10.899 -279.0440310 12.929 4.986 3.459 4.626 *NEW* (Placed in 204) *NEW* (Placed in 205) Connection established between members of the U set. newconnect> skipping DIJKSTRA pair number 4 minima 179 20 distance is now 0.000000000 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 205 minima and 137 ts are known >>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 15 steps with 1 missing connections, weight= 261.11 decide> The unconnected minima in the chain and their distances are: 169 3.04 112 tryconnect> 2250-iteration DNEB run for minima 112_S and 169_F using 15 images ... Double-ended search iterations= 2250 RMS= 0.5480 Dev= 1.27% S= 22.35 time= 5.45 Following 3 images are candidates for TS: 2 8 12 Converged to TS (number of iterations): 83 128 176. DNEB run yielded 3 true transition state(s) time= 1.57 isnewts> transition state is same as number 130 energy= -277.6098266400 2 of TS found appear to be new. >>>>> Path run for ts 138 ... Plus side of path: 115 steps. Energy= -305.5189268 time= 0.03 Minus side of path: 95 steps. Energy= -279.3913700 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 27.339 -278.1795567 1.2118 -279.3913700 15.692 5.925 1.995 8.019 Known (#169) *NEW* (Placed in 206) Unconnected minimum 206 found its way to F set. >>>>> Path run for ts 139 ... Plus side of path: 92 steps. Energy= -305.5189268 time= 0.02 Minus side of path: 92 steps. Energy= -305.5189268 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 24.770 -280.7484500 24.770 -305.5189268 14.069 4.842 14.230 1.124 Known (#169) Known (#169) Alternative path found between members of the F set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 206 minima and 139 ts are known >>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 14 steps with 1 missing connections, weight= 499.70 decide> The unconnected minima in the chain and their distances are: 195 3.47 136 tryconnect> 2550-iteration DNEB run for minima 136_S and 195_F using 17 images ... Double-ended search iterations= 2550 RMS= 1161.0529 Dev= 124.58% S= 939.85 time= 7.18 Following 7 images are candidates for TS: 1 3 6 9 11 14 17 Converged to TS (number of iterations): 89 28 66 37 170 688 :(. DNEB run yielded 6 true transition state(s) time= 13.30 isnewts> transition state is same as number 129 energy= -284.2901978986 5 of TS found appear to be new. >>>>> Path run for ts 140 ... Plus side of path: 165 steps. Energy= -270.2212900 time= 0.05 Minus side of path: 78 steps. Energy= -254.0474426 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -270.2212900 20.987 -249.2340453 4.8134 -254.0474426 21.517 10.622 3.320 4.819 *NEW* (Placed in 207) *NEW* (Placed in 208) Connection established between members of the U set. >>>>> Path run for ts 141 ... Plus side of path: 95 steps. Energy= -270.2419397 time= 0.03 Minus side of path: 76 steps. Energy= -271.6147320 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -270.2419397 11.542 -258.7004106 12.914 -271.6147320 8.117 2.650 4.375 3.657 *NEW* (Placed in 209) *NEW* (Placed in 210) Connection established between members of the U set. >>>>> Path run for ts 142 ... Plus side of path: 87 steps. Energy= -261.6436328 time= 0.02 Minus side of path: 82 steps. Energy= -259.5009689 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -261.6436328 3.1466 -258.4970485 1.0039 -259.5009689 8.568 5.116 5.821 2.749 *NEW* (Placed in 211) *NEW* (Placed in 212) Connection established between members of the U set. >>>>> Path run for ts 143 ... Plus side of path: 197 steps. Energy= -276.4991690 time= 0.06 Minus side of path: 259 steps. Energy= -281.7573093 time= 0.07 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.4991690 40.910 -235.5893159 46.168 -281.7573093 56.586 11.671 1.472 10.866 *NEW* (Placed in 213) *NEW* (Placed in 214) Connection established between members of the U set. >>>>> Path run for ts 144 ... Plus side of path: 238 steps. Energy= -270.1382353 time= 0.07 Minus side of path: 171 steps. Energy= -259.0784411 time= 0.05 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -270.1382353 32.075 -238.0628528 21.016 -259.0784411 47.485 14.885 2.510 6.375 *NEW* (Placed in 215) *NEW* (Placed in 216) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 216 minima and 144 ts are known >>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 13 steps with 1 missing connections, weight= 499.81 decide> The unconnected minima in the chain and their distances are: 195 3.47 112 tryconnect> 2550-iteration DNEB run for minima 112_S and 195_F using 17 images ... Double-ended search iterations= 2550 RMS= 4.1329 Dev= 10.26% S= 95.08 time= 7.19 Following 5 images are candidates for TS: 5 8 11 14 17 Converged to TS (number of iterations): 154 34 127 51 100. DNEB run yielded 5 true transition state(s) time= 2.84 tryconnect> All of TS found appear to be new >>>>> Path run for ts 145 ... Plus side of path: 78 steps. Energy= -264.9474109 time= 0.02 Minus side of path: 108 steps. Energy= -280.0268042 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -264.9474109 0.51352 -264.4338865 15.593 -280.0268042 9.128 4.414 2.442 6.551 *NEW* (Placed in 217) *NEW* (Placed in 218) Connection established between members of the U set. >>>>> Path run for ts 146 ... Plus side of path: 77 steps. Energy= -280.4926016 time= 0.02 Minus side of path: 85 steps. Energy= -268.5289097 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.4926016 12.267 -268.2257267 0.30318 -268.5289097 5.663 3.487 2.355 6.793 *NEW* (Placed in 219) *NEW* (Placed in 220) Connection established between members of the U set. >>>>> Path run for ts 147 ... Plus side of path: 96 steps. Energy= -305.5189268 time= 0.03 Minus side of path: 94 steps. Energy= -287.6124032 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 28.918 -276.6007441 11.012 -287.6124032 13.627 3.332 7.712 2.075 *NEW* (Placed in 221) *NEW* (Placed in 222) Connection established between members of the U set. >>>>> Path run for ts 148 ... Plus side of path: 142 steps. Energy= -261.1296558 time= 0.04 Minus side of path: 95 steps. Energy= -253.5625856 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -261.1296558 10.589 -250.5408363 3.0217 -253.5625856 18.059 8.558 2.706 5.913 *NEW* (Placed in 223) *NEW* (Placed in 224) Connection established between members of the U set. >>>>> Path run for ts 149 ... Plus side of path: 63 steps. Energy= -278.3768156 time= 0.02 Minus side of path: 96 steps. Energy= -279.0440310 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.3768156 0.47902 -277.8977992 1.1462 -279.0440310 6.384 3.749 4.237 3.776 *NEW* (Placed in 225) *NEW* (Placed in 226) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 226 minima and 149 ts are known >>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 14 steps with 1 missing connections, weight= 507.73 decide> The unconnected minima in the chain and their distances are: 195 3.48 102 tryconnect> 2550-iteration DNEB run for minima 102_S and 195_F using 17 images ... Double-ended search iterations= 2550 RMS= 4.4374 Dev= 11.47% S= 82.89 time= 7.22 Following 4 images are candidates for TS: 6 10 13 15 Converged to TS (number of iterations): 699 29 66 84. DNEB run yielded 4 true transition state(s) time= 8.26 tryconnect> All of TS found appear to be new >>>>> Path run for ts 150 ... Plus side of path: 189 steps. Energy= -305.5189268 time= 0.05 Minus side of path: 291 steps. Energy= -305.5189268 time= 0.09 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 25.280 -280.2386494 25.280 -305.5189268 67.241 13.732 13.043 1.227 *NEW* (Placed in 227) Known (#227) Connection established between members of the U set. >>>>> Path run for ts 151 ... Plus side of path: 84 steps. Energy= -272.6558369 time= 0.02 Minus side of path: 84 steps. Energy= -264.5916557 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -272.6558369 8.6285 -264.0273648 0.56429 -264.5916557 6.142 3.923 4.284 3.735 *NEW* (Placed in 228) *NEW* (Placed in 229) Connection established between members of the U set. >>>>> Path run for ts 152 ... Plus side of path: 82 steps. Energy= -305.5189268 time= 0.02 Minus side of path: 84 steps. Energy= -305.5189268 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 24.770 -280.7484500 24.770 -305.5189268 12.352 3.846 13.994 1.143 *NEW* (Placed in 230) Known (#230) Connection established between members of the U set. >>>>> Path run for ts 153 ... Plus side of path: 80 steps. Energy= -286.4135961 time= 0.02 Minus side of path: 83 steps. Energy= -287.7338586 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -286.4135961 7.9220 -278.4916278 9.2422 -287.7338586 8.982 4.868 3.491 4.583 *NEW* (Placed in 231) *NEW* (Placed in 232) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 232 minima and 153 ts are known >>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 16 steps with 1 missing connections, weight= 581.23 decide> The unconnected minima in the chain and their distances are: 170 3.57 142 tryconnect> 2550-iteration DNEB run for minima 142_S and 170_F using 17 images ... Double-ended search iterations= 2550 RMS= 3.2323 Dev= 7.18% S= 57.86 time= 7.18 Following 4 images are candidates for TS: 7 11 13 16 Converged to TS (number of iterations): 12 29 173 62. DNEB run yielded 4 true transition state(s) time= 0.88 tryconnect> All of TS found appear to be new >>>>> Path run for ts 154 ... Plus side of path: 79 steps. Energy= -276.1165958 time= 0.02 Minus side of path: 91 steps. Energy= -276.5708113 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -276.1165958 0.94328 -275.1733155 1.3975 -276.5708113 4.941 2.887 7.859 2.036 *NEW* (Placed in 233) *NEW* (Placed in 234) Connection established between members of the U set. >>>>> Path run for ts 155 ... Plus side of path: 63 steps. Energy= -289.1034027 time= 0.02 Minus side of path: 95 steps. Energy= -281.7827536 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -289.1034027 11.601 -277.5024170 4.2803 -281.7827536 6.407 3.046 1.995 8.018 *NEW* (Placed in 235) *NEW* (Placed in 236) Connection established between members of the U set. >>>>> Path run for ts 156 ... Plus side of path: 95 steps. Energy= -295.5296906 time= 0.03 Minus side of path: 77 steps. Energy= -278.4009650 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.5296906 18.889 -276.6405073 1.7605 -278.4009650 9.786 4.681 4.193 3.816 *NEW* (Placed in 237) *NEW* (Placed in 238) Connection established between members of the U set. >>>>> Path run for ts 157 ... Plus side of path: 85 steps. Energy= -287.7338586 time= 0.02 Minus side of path: 71 steps. Energy= -297.7938484 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -287.7338586 2.6521 -285.0817599 12.712 -297.7938484 7.749 3.615 3.677 4.351 *NEW* (Placed in 239) *NEW* (Placed in 240) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 240 minima and 157 ts are known >>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 15 steps with 1 missing connections, weight= 758.54 decide> The unconnected minima in the chain and their distances are: 195 3.77 98 tryconnect> 2700-iteration DNEB run for minima 98_S and 195_F using 18 images ... Double-ended search iterations= 2700 RMS= 1.0654 Dev= 1.33% S= 24.49 time= 8.05 Following 4 images are candidates for TS: 3 6 12 16 Converged to TS (number of iterations): 14 38 :( 38. DNEB run yielded 3 true transition state(s) time= 11.04 isnewts> transition state is same as number 128 energy= -285.0817598858 2 of TS found appear to be new. >>>>> Path run for ts 158 ... Plus side of path: 68 steps. Energy= -295.3958315 time= 0.02 Minus side of path: 64 steps. Energy= -288.8830441 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.3958315 23.665 -271.7311176 17.152 -288.8830441 5.877 3.832 7.561 2.116 Known (#98) Known (#136) Alternative path found between members of the S set. >>>>> Path run for ts 159 ... Plus side of path: 69 steps. Energy= -279.8300932 time= 0.02 Minus side of path: 66 steps. Energy= -288.8830441 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -279.8300932 4.1746 -275.6555262 13.228 -288.8830441 5.437 3.145 7.654 2.090 *NEW* (Placed in 241) Known (#136) rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 4.1369503599 should be 4.0288857652 COORDSB -2.667266497595824 0.5034599966672370 -0.5175101515997664 2.012737043879674 1.473743477175744 -1.037261942584185 0.1724918081856743 0.2906308784308811 2.084091164559081 0.5101380805904377 -2.222697982996589 -0.5453915690242407 -0.4140892207416118 2.017208040691095 0.1135940000833879 -0.3528680073569681 6.9093758920654891E-002 -1.835421210670724 -1.641173174545401 -1.547560567385619 1.087501586535780 2.380029967664498 -0.5838776014591345 0.6503981227355961 0.7412363085115595 0.2177703398778114 2.871437886229490 2.950542817130919 1.025458322632778 -2.203566974400648 -2.835791564480516 2.190954236089931 -1.513880486574438 -1.882326618177400 0.8915298947243733 -1.986672839827155 -0.3242391959700328 2.017328706400651 -2.256511627100799 1.286350320362622 0.4756638925179517 -1.885023605533206 1.684652615682698 -0.6214747901072708 0.7549063882871674 1.804511506994640 1.577408950550631 2.020913559212326 XBEST -2.333396402173431 0.5084073138714152 -0.6352947680323273 1.556845106965691 1.449333141321613 -1.232647952793226 0.1456937406429157 0.2127669302730963 2.346190614271872 0.6094328833605106 -2.119722503115663 -0.4899248802267680 -0.5063290269781208 2.073379911172361 0.5270516385573274 -0.3146835365933075 -0.2744875616810462 -2.334831411440355 -1.511526833446475 -1.508570083223960 1.080605933792821 2.353964068302697 -0.3411071485735481 0.7388508259055842 -0.5529336057360777 -1.073642790388715 -1.333138036382081 -2.975637741484586 1.054956806849164 0.2992526178104367 1.875779139775761 -1.354518196886841 0.9147134886492427 3.879687930830093 -2.205326148356848 -0.4101225249861550 0.9233076804609683 -3.067043546249018 2.841268985413386 2.532179059396512 1.833703014368199 -2.035995321290753 -1.151746593093463 2.614515349453793 7.8010864961344462E-002 2.002914241313894 1.698751685587453 1.800469556013792 Unconnected minimum 241 found its way to S set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 241 minima and 159 ts are known >>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 15 steps with 1 missing connections, weight= 442.49 decide> The unconnected minima in the chain and their distances are: 195 3.38 241 tryconnect> 2400-iteration DNEB run for minima 195_F and 241_S using 16 images ... Double-ended search iterations= 2400 RMS= 4.6567 Dev= 14.78% S= 76.36 time= 6.34 Following 4 images are candidates for TS: 7 10 12 16 Converged to TS (number of iterations): 20 30 29 44. DNEB run yielded 4 true transition state(s) time= 0.71 tryconnect> All of TS found appear to be new >>>>> Path run for ts 160 ... Plus side of path: 114 steps. Energy= -277.8397915 time= 0.03 Minus side of path: 107 steps. Energy= -283.2733455 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -277.8397915 16.402 -261.4382499 21.835 -283.2733455 18.173 6.725 3.122 5.125 *NEW* (Placed in 242) *NEW* (Placed in 243) Connection established between members of the U set. >>>>> Path run for ts 161 ... Plus side of path: 110 steps. Energy= -280.5827289 time= 0.03 Minus side of path: 71 steps. Energy= -283.0951612 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -280.5827289 2.3136 -278.2690924 4.8261 -283.0951612 8.878 3.855 6.183 2.588 *NEW* (Placed in 244) *NEW* (Placed in 245) Connection established between members of the U set. >>>>> Path run for ts 162 ... Plus side of path: 86 steps. Energy= -274.4663490 time= 0.02 Minus side of path: 88 steps. Energy= -280.1756746 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -274.4663490 9.0117 -265.4546193 14.721 -280.1756746 10.136 4.142 2.636 6.070 *NEW* (Placed in 246) *NEW* (Placed in 247) Connection established between members of the U set. >>>>> Path run for ts 163 ... Plus side of path: 91 steps. Energy= -305.5189268 time= 0.02 Minus side of path: 71 steps. Energy= -295.0892515 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 18.175 -287.3443295 7.7449 -295.0892515 9.722 4.139 6.345 2.522 *NEW* (Placed in 248) *NEW* (Placed in 249) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 249 minima and 163 ts are known >>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 16 steps with 1 missing connections, weight= 798.78 decide> The unconnected minima in the chain and their distances are: 195 3.81 177 tryconnect> 2850-iteration DNEB run for minima 177_S and 195_F using 19 images ... Double-ended search iterations= 2850 RMS= 3.0185 Dev= 12.15% S= 70.93 time= 9.01 Following 7 images are candidates for TS: 1 4 7 9 12 15 19 Converged to TS (number of iterations): 30 100 102 15 131 173 34. DNEB run yielded 7 true transition state(s) time= 3.80 isnewts> transition state is same as number 90 energy= -274.6237921678 6 of TS found appear to be new. >>>>> Path run for ts 164 ... Plus side of path: 81 steps. Energy= -297.6801573 time= 0.02 Minus side of path: 93 steps. Energy= -283.9591715 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -297.6801573 27.932 -269.7476830 14.211 -283.9591715 11.468 5.424 4.904 3.263 Known (#177) *NEW* (Placed in 250) Unconnected minimum 250 found its way to S set. >>>>> Path run for ts 165 ... Plus side of path: 101 steps. Energy= -273.9628882 time= 0.03 Minus side of path: 130 steps. Energy= -274.0408517 time= 0.04 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -273.9628882 6.7520 -267.2108965 6.8300 -274.0408517 13.768 6.752 3.089 5.180 *NEW* (Placed in 251) *NEW* (Placed in 252) Connection established between members of the U set. >>>>> Path run for ts 166 ... Plus side of path: 74 steps. Energy= -271.8295898 time= 0.02 Minus side of path: 84 steps. Energy= -271.6090075 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -271.8295898 3.9126 -267.9169978 3.6920 -271.6090075 6.490 4.698 4.930 3.245 *NEW* (Placed in 253) *NEW* (Placed in 254) Connection established between members of the U set. >>>>> Path run for ts 167 ... Plus side of path: 169 steps. Energy= -278.1734266 time= 0.05 Minus side of path: 97 steps. Energy= -295.0892515 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -278.1734266 15.376 -262.7970913 32.292 -295.0892515 27.165 10.580 3.081 5.193 *NEW* (Placed in 255) Known (#112) Unconnected minimum 255 found its way to S set. >>>>> Path run for ts 168 ... Plus side of path: 66 steps. Energy= -260.0518689 time= 0.02 Minus side of path: 81 steps. Energy= -272.1956797 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -260.0518689 0.83076 -259.2211124 12.975 -272.1956797 6.380 3.538 2.086 7.671 *NEW* (Placed in 256) *NEW* (Placed in 257) rbminpermdist> ERROR *** distance between transformed XBEST and COORDSB= 5.9927395967 should be 5.8747375021 COORDSB -1.121655077454826 1.632474476914590 -0.3350447532421028 2.161116322166399 0.4334139752118660 0.7167875171633421 -2.014617704901557 -0.4137050354004215 2.236834370339200 0.1670313464868187 -1.178625288619875 -2.613931452085485 6.5334190753238743E-003 1.436603832399342 2.173623979197059 1.128235558063755 1.224580122666435 -1.757393473551460 -1.454155421055547 -1.106569741446804 -0.3974871184180944 1.127511557701017 -2.028172341681745 -2.3389069368229754E-002 0.3654717541871879 -1.024312946548952 2.568728746148644 -0.6967909714735806 -0.4578293081387531 -1.406622154835089 1.988273039889594 2.322392789150827 -1.669306341366884 2.576630349473819 -4.700852893196597 0.7199472580604579 0.1775727952203378 -0.7823668953905207 -0.4780321963161752 0.2402031879655608 -0.2452427775217050 -1.965127403069480 -3.227744137436280 -2.031955054836315 -1.012321704819954 -1.501248553343466 -0.1261532770670916 -2.768476841191355 XBEST -1.094957993960839 1.788452665781576 -0.6268198026585947 2.241266996418283 0.6289270425531346 0.8391645534202339 -1.352426707747024 -1.018041424806782 1.699164223346131 0.3280932261109398 -1.393101990336584 -1.903114740720842 -0.2157314451806043 1.426783648927022 1.885061218888537 1.267382625948180 1.194529268969489 -1.692638658338577 -2.205997406345920 -0.7538231408932801 -0.9325857466077454 1.032370704838368 -1.873726070151188 0.7317689527050860 0.2074029830130256 1.479120302557181 -3.477250383976523 -1.819957460253599 1.306208273903072 -0.2072297521828295 1.681250774727951 -2.657050139417671 0.7510189781637711 -0.3309537570457567 -3.808806719965047 -0.8804828088799331 -1.708769311741991 -3.195453384524692 2.250543557126104 -1.504449639092901 1.827826883930677 1.767081963185384 -2.598216128245828 2.361782592924721 -1.111940201517294 -2.172796909787718 0.7261936302408120 -1.1846025922147117E-002 Connection established between members of the U set. >>>>> Path run for ts 169 ... Plus side of path: 136 steps. Energy= -285.9454661 time= 0.04 Minus side of path: 106 steps. Energy= -282.4803668 time= 0.03 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -285.9454661 14.767 -271.1781866 11.302 -282.4803668 20.696 5.267 5.246 3.050 *NEW* (Placed in 258) *NEW* (Placed in 259) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 259 minima and 169 ts are known >>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 16 steps with 1 missing connections, weight= 808.33 decide> The unconnected minima in the chain and their distances are: 169 3.82 111 tryconnect> 2850-iteration DNEB run for minima 111_S and 169_F using 19 images ... Double-ended search iterations= 2850 RMS= 0.3810 Dev= 0.40% S= 17.66 time= 8.94 Following 3 images are candidates for TS: 3 9 15 Converged to TS (number of iterations): 10 13 27. DNEB run yielded 3 true transition state(s) time= 0.18 isnewts> transition state is same as number 72 energy= -276.3013472417 2 of TS found appear to be new. >>>>> Path run for ts 170 ... Plus side of path: 70 steps. Energy= -295.0892515 time= 0.02 Minus side of path: 72 steps. Energy= -305.5189268 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -295.0892515 14.317 -280.7727107 24.746 -305.5189268 6.202 3.380 7.716 2.074 Known (#112) Known (#169) >>>>> Path run for ts 171 ... Plus side of path: 97 steps. Energy= -305.5189268 time= 0.03 Minus side of path: 71 steps. Energy= -295.0892515 time= 0.02 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -305.5189268 18.175 -287.3443295 7.7449 -295.0892515 9.010 3.521 7.734 2.069 Known (#169) Known (#112) Connected path found ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N 38 -305.5189268 28.918 -276.6007441 11.012 -287.6124032 11.783 2.965 6.730 2.377 39 -287.6124032 13.287 -274.3254140 9.1641 -283.4895451 10.999 4.422 1.538 10.404 17 -283.4895451 1.1878 -282.3017526 0.26255E-01 -282.3280072 3.561 2.770 6.270 2.552 37 -282.3280072 19.173 -263.1550747 10.300 -273.4554573 9.160 4.851 2.905 5.509 34 -273.4554573 2.0281 -271.4273422 5.8433 -277.2706762 9.136 3.570 2.197 7.283 35 -277.2706762 4.2629 -273.0077403 7.3840 -280.3917546 6.296 3.348 2.129 7.515 11 -280.3917546 9.0461 -271.3456799 3.1244 -274.4701064 9.300 5.733 5.768 2.774 132 -274.4701064 0.76285 -273.7072607 1.4938 -275.2010480 5.350 3.609 7.382 2.168 98 -275.2010480 12.823 -262.3777337 19.950 -282.3280072 18.082 10.847 5.775 2.770 118 -282.3280072 10.808 -271.5201589 23.569 -295.0892515 12.663 6.757 4.846 3.302 170 -295.0892515 14.317 -280.7727107 24.746 -305.5189268 6.202 3.380 7.716 2.074 109 -305.5189268 26.089 -279.4296897 16.100 -295.5296906 10.532 4.348 7.178 2.229 129 -295.5296906 11.239 -284.2901979 3.4437 -287.7338586 4.992 2.591 1.751 9.137 128 -287.7338586 2.6521 -285.0817599 12.712 -297.7938484 8.360 4.791 4.553 3.514 127 -297.7938484 14.345 -283.4491913 12.080 -295.5296906 12.334 5.344 2.033 7.871 58 -295.5296906 8.5204 -287.0093040 18.510 -305.5189268 13.030 5.912 11.454 1.397 Number of TS in the path = 16 Number of cycles = 17 Elapsed time= 728.34 OPTIM> # of energy calls= 0 time= 0.00 %= 0.0 OPTIM> # of energy+gradient calls= 2960579 time= 275.34 %= 37.8 OPTIM> # of energy+gradient+Hessian calls= 32013 time= 16.59 %= 2.3