Program NEB v.6.1 (svn rev. 13369) starts on 14Jun2019 at 12: 2:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 110 processor cores Number of MPI processes: 110 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 110 parsing_file_name: sn_se.in Reading input from pw_1.in Warning: card &IONS ignored Warning: card / ignored file Sn.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 5P 4D renormalized file Se.pbe-n-kjpaw_psl.0.2.UPF: wavefunction(s) 4S renormalized Reading input from pw_2.in Warning: card &IONS ignored Warning: card / ignored file Sn.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 5P 4D renormalized file Se.pbe-n-kjpaw_psl.0.2.UPF: wavefunction(s) 4S renormalized WARNING: atom 3 moved more than 1/2 alat from image 1 to image 2 You can set minimum_image to true to avoid jumps in the path Reading input from pw_3.in Warning: card &IONS ignored Warning: card / ignored file Sn.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 5P 4D renormalized file Se.pbe-n-kjpaw_psl.0.2.UPF: wavefunction(s) 4S renormalized WARNING: atom 4 moved more than 1/2 alat from image 2 to image 3 You can set minimum_image to true to avoid jumps in the path initial path length = 17.7165 bohr initial inter-image distance = 1.2655 bohr string_method = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 15 nstep_path = 60 CI_scheme = no-CI first_last_opt = F use_freezing = F ds = 2.0000 a.u. k_max = 0.3000 a.u. k_min = 0.2000 a.u. suggested k_max = 0.1542 a.u. suggested k_min = 0.1028 a.u. path_thr = 0.1000 eV / A ------------------------------ iteration 1 ------------------------------ tcpu = 1.8 self-consistency for image 1 tcpu = 19.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 38.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 57.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 77.9 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 98.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 116.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 130.3 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 147.9 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 168.8 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 189.4 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 211.8 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 233.3 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 254.0 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 272.7 self-consistency for image 15 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 5.846008 eV activation energy (<-) = 5.846008 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3145746 0.931983 F 3 -17181.4266552 2.572163 F 4 -17178.2138321 4.161971 F 5 -17176.3893458 1.285190 F 6 -17179.1120250 4.214765 F 7 -17181.9908427 1.702252 F 8 -17182.4555550 0.111736 F 9 -17181.9534079 1.558362 F 10 -17179.1317359 4.376652 F 11 -17176.3482935 1.256406 F 12 -17178.1412847 4.436669 F 13 -17181.3762585 2.404139 F 14 -17182.2147457 1.010538 F 15 -17182.1943013 0.997393 T path length = 17.716 bohr inter-image distance = 1.265 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 290.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 315.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 336.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 361.7 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 391.0 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 416.2 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 437.6 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 456.2 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 484.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 513.9 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 537.8 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 566.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 595.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 5.749070 eV activation energy (<-) = 5.749070 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3531449 0.761560 F 3 -17181.5358610 2.618761 F 4 -17178.5379263 2.669304 F 5 -17176.4592006 1.012524 F 6 -17179.4066123 3.052934 F 7 -17182.0242843 1.860198 F 8 -17182.4566609 0.073823 F 9 -17181.9859835 1.816471 F 10 -17179.4895399 3.211030 F 11 -17176.4452314 1.318219 F 12 -17178.5373652 2.760347 F 13 -17181.4595735 2.519432 F 14 -17182.2542432 0.866091 F 15 -17182.1943013 0.997393 T path length = 17.863 bohr inter-image distance = 1.276 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 616.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 644.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 665.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 693.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 719.4 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 750.6 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 769.1 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 784.0 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 803.2 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 832.2 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 858.6 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 888.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 914.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 5.675876 eV activation energy (<-) = 5.675876 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3797395 0.618868 F 3 -17181.6915676 2.205387 F 4 -17178.6872308 1.387730 F 5 -17176.5184254 0.878490 F 6 -17179.6100240 2.024611 F 7 -17182.0881408 1.735011 F 8 -17182.4572353 0.061310 F 9 -17182.0534294 1.625732 F 10 -17179.7410765 2.117761 F 11 -17176.5613364 1.669213 F 12 -17178.7151359 1.366366 F 13 -17181.5984336 2.092296 F 14 -17182.2804892 0.722701 F 15 -17182.1943013 0.997393 T path length = 18.254 bohr inter-image distance = 1.304 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 933.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 956.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 977.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1007.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1033.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1072.3 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1102.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1123.3 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1144.1 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1166.6 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1193.3 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1215.8 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1244.3 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 5.612955 eV activation energy (<-) = 5.612955 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3974766 0.609215 F 3 -17181.8106677 1.683564 F 4 -17178.7921961 0.525574 F 5 -17176.5813459 1.138509 F 6 -17179.7845001 1.095618 F 7 -17182.1447001 1.461577 F 8 -17182.4576454 0.037173 F 9 -17182.1092564 1.352203 F 10 -17179.9559857 1.188359 F 11 -17176.7480796 2.309829 F 12 -17178.8646663 1.433161 F 13 -17181.6993264 1.580972 F 14 -17182.2990757 0.600593 F 15 -17182.1943013 0.997393 T path length = 18.859 bohr inter-image distance = 1.347 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 1260.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1284.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1304.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1339.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1374.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1402.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1424.6 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1438.6 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1457.7 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1490.0 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1531.2 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1552.4 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1581.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 5.515792 eV activation energy (<-) = 5.515792 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4067372 0.781014 F 3 -17181.8958775 1.151668 F 4 -17178.8703138 0.734951 F 5 -17176.6785089 1.670049 F 6 -17179.9353509 0.668429 F 7 -17182.1876269 1.117565 F 8 -17182.4578061 0.023307 F 9 -17182.1505783 1.079596 F 10 -17180.1492556 1.527882 F 11 -17177.0909498 3.091943 F 12 -17179.0344278 2.075501 F 13 -17181.7722999 1.093815 F 14 -17182.3103410 0.689119 F 15 -17182.1943013 0.997393 T path length = 19.634 bohr inter-image distance = 1.402 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 1597.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1616.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1637.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1665.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1693.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1721.0 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1746.8 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1761.9 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1786.0 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1812.2 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1850.0 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1874.4 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1901.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 5.315379 eV activation energy (<-) = 5.315379 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4087861 0.873128 F 3 -17181.9505657 0.671123 F 4 -17178.9356486 1.135085 F 5 -17176.8789219 2.455284 F 6 -17180.0614457 0.942630 F 7 -17182.2152259 0.736201 F 8 -17182.4578265 0.055708 F 9 -17182.1780569 0.768791 F 10 -17180.3307131 1.989718 F 11 -17177.6757373 3.708728 F 12 -17179.2788898 2.753163 F 13 -17181.8240133 0.697528 F 14 -17182.3152788 0.750393 F 15 -17182.1943013 0.997393 T path length = 20.509 bohr inter-image distance = 1.465 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 1918.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1938.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1961.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1989.7 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2019.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2047.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2066.3 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2080.1 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2107.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2138.7 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2179.8 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2210.5 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2240.6 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 4.902562 eV activation energy (<-) = 4.902562 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4053475 0.775726 F 3 -17181.9829658 0.555934 F 4 -17178.9964798 1.729776 F 5 -17177.2917390 3.294443 F 6 -17180.1497606 1.442680 F 7 -17182.2302763 0.425345 F 8 -17182.4577979 0.026936 F 9 -17182.1950181 0.493449 F 10 -17180.5029449 2.424110 F 11 -17178.5320493 3.783183 F 12 -17179.6581952 3.356073 F 13 -17181.8627988 0.516688 F 14 -17182.3148085 0.632324 F 15 -17182.1943013 0.997393 T path length = 21.340 bohr inter-image distance = 1.524 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 2257.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2280.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2301.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2330.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2365.3 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2401.1 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2419.9 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2440.3 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2467.1 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2497.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2535.4 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2567.7 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2594.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 4.259613 eV activation energy (<-) = 4.259613 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3994271 0.609218 F 3 -17182.0007492 0.585828 F 4 -17179.0797834 2.326152 F 5 -17177.9346883 3.888542 F 6 -17180.2212401 2.019928 F 7 -17182.2371249 0.373996 F 8 -17182.4577524 0.056860 F 9 -17182.2046224 0.340220 F 10 -17180.6728698 2.622152 F 11 -17179.3123436 3.021635 F 12 -17180.1402907 3.447697 F 13 -17181.8907318 0.532711 F 14 -17182.3125161 0.459874 F 15 -17182.1943013 0.997393 T path length = 22.171 bohr inter-image distance = 1.584 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 2609.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2633.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2649.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2682.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2714.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2748.2 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2765.3 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2777.0 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2804.6 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2836.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2872.3 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2907.5 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2935.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 3.464753 eV activation energy (<-) = 3.464753 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3923011 0.434027 F 3 -17182.0090421 0.614695 F 4 -17179.2056499 2.908721 F 5 -17178.7295481 3.810617 F 6 -17180.3020153 2.543433 F 7 -17182.2385341 0.404801 F 8 -17182.4577176 0.042909 F 9 -17182.2093639 0.412341 F 10 -17180.8329869 2.719623 F 11 -17179.7998673 1.757991 F 12 -17180.6344763 3.207265 F 13 -17181.9098948 0.564744 F 14 -17182.3097761 0.375704 F 15 -17182.1943013 0.997393 T path length = 23.032 bohr inter-image distance = 1.645 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 2953.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2980.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3001.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3035.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3067.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3095.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3119.9 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3130.7 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3159.0 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3190.1 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3227.8 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3256.7 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3284.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 2.797711 eV activation energy (<-) = 2.797711 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3846907 0.374130 F 3 -17182.0117766 0.602948 F 4 -17179.3965901 3.273881 F 5 -17179.5174394 2.732990 F 6 -17180.3970850 2.962836 F 7 -17182.2364499 0.398231 F 8 -17182.4576912 0.047049 F 9 -17182.2108813 0.462206 F 10 -17180.9753695 2.705892 F 11 -17179.9871659 1.630775 F 12 -17181.0639554 2.602875 F 13 -17181.9228522 0.609040 F 14 -17182.3071662 0.366747 F 15 -17182.1943013 0.997393 T path length = 23.908 bohr inter-image distance = 1.708 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 3301.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3322.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3340.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3377.8 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3413.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3442.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3460.3 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3473.0 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3500.3 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3535.6 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3573.1 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3607.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3637.2 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 2.534673 eV activation energy (<-) = 2.534673 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3773429 0.370239 F 3 -17182.0123213 0.717157 F 4 -17179.6596285 3.231900 F 5 -17180.1098934 2.216434 F 6 -17180.5108414 3.117133 F 7 -17182.2325716 0.387197 F 8 -17182.4576723 0.050423 F 9 -17182.2102539 0.488296 F 10 -17181.0882085 2.272306 F 11 -17179.9962342 2.385038 F 12 -17181.3408090 1.590386 F 13 -17181.9331130 0.702265 F 14 -17182.3054249 0.366879 F 15 -17182.1943013 0.997393 T path length = 24.764 bohr inter-image distance = 1.769 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 3655.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3676.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3696.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3733.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3770.9 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3801.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3826.2 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3841.2 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3865.4 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3900.2 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3936.4 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3971.0 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4002.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 2.222341 eV activation energy (<-) = 2.222341 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3716814 0.284796 F 3 -17182.0127227 0.953158 F 4 -17179.9719599 2.761903 F 5 -17180.4650783 1.709099 F 6 -17180.6466947 2.940660 F 7 -17182.2293043 0.558033 F 8 -17182.4576681 0.048284 F 9 -17182.2087296 0.569585 F 10 -17181.1645192 1.629527 F 11 -17179.9839514 2.704463 F 12 -17181.4207438 0.944047 F 13 -17181.9450442 0.976898 F 14 -17182.3056418 0.366207 F 15 -17182.1943013 0.997393 T path length = 25.555 bohr inter-image distance = 1.825 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 4018.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4035.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4067.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4105.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4143.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4177.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4204.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4219.7 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4246.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4285.2 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4324.4 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4360.2 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4390.0 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 2.120717 eV activation energy (<-) = 2.120717 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3690183 0.294033 F 3 -17182.0095972 1.141559 F 4 -17180.2540005 2.015552 F 5 -17180.6125335 0.897554 F 6 -17180.7932450 2.300217 F 7 -17182.2264555 0.755156 F 8 -17182.4576956 0.083454 F 9 -17182.2044107 0.758344 F 10 -17181.2164119 1.077243 F 11 -17180.0735842 2.273618 F 12 -17181.3735347 1.156855 F 13 -17181.9652063 1.310902 F 14 -17182.3092146 0.378327 F 15 -17182.1943013 0.997393 T path length = 26.210 bohr inter-image distance = 1.872 bohr ------------------------------ iteration 14 ------------------------------ tcpu = 4410.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4425.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4454.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4491.9 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4531.9 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4564.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4588.0 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4606.8 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4636.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4666.4 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4712.6 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4742.5 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4770.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.915083 eV activation energy (<-) = 1.915083 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3738880 0.287191 F 3 -17181.9715837 1.684650 F 4 -17180.4346658 1.418326 F 5 -17180.6274475 1.204816 F 6 -17180.9170986 1.168905 F 7 -17182.2172075 1.040588 F 8 -17182.4577516 0.045475 F 9 -17182.1910508 0.697691 F 10 -17181.2795991 0.780490 F 11 -17180.2792181 1.231780 F 12 -17181.3847692 1.175523 F 13 -17182.0011013 0.972949 F 14 -17182.3191795 0.368430 F 15 -17182.1943013 0.997393 T path length = 26.428 bohr inter-image distance = 1.888 bohr ------------------------------ iteration 15 ------------------------------ tcpu = 4794.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4817.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4855.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4894.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4926.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4959.1 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4986.2 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5007.6 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5029.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5065.4 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5106.2 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5148.0 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5173.9 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.818881 eV activation energy (<-) = 1.818881 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3856337 0.302604 F 3 -17181.8202056 1.337600 F 4 -17180.5298623 1.143884 F 5 -17180.7301541 0.530871 F 6 -17181.0007609 0.763487 F 7 -17182.1499058 0.409670 F 8 -17182.4577512 0.108886 F 9 -17182.1659192 0.420115 F 10 -17181.3889417 0.670144 F 11 -17180.3754202 0.777744 F 12 -17181.4541437 0.729537 F 13 -17182.0311749 0.511179 F 14 -17182.3294016 0.386691 F 15 -17182.1943013 0.997393 T path length = 25.744 bohr inter-image distance = 1.839 bohr ------------------------------ iteration 16 ------------------------------ tcpu = 5201.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5216.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5245.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5282.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5318.0 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5358.1 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5386.1 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5404.0 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5431.7 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5466.1 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5506.4 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5544.3 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5573.8 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.798962 eV activation energy (<-) = 1.798962 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3914391 0.733879 F 3 -17181.6204979 1.185535 F 4 -17180.6756117 0.863616 F 5 -17180.7733261 0.468899 F 6 -17181.0544636 0.675111 F 7 -17182.0736877 0.448259 F 8 -17182.4577808 0.278430 F 9 -17182.1506523 0.414369 F 10 -17181.4141100 0.419986 F 11 -17180.3953389 0.758743 F 12 -17181.3947474 0.802709 F 13 -17182.0600494 0.563722 F 14 -17182.3378336 0.385963 F 15 -17182.1943013 0.997393 T path length = 25.725 bohr inter-image distance = 1.837 bohr ------------------------------ iteration 17 ------------------------------ tcpu = 5601.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5623.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5659.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5697.7 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5733.8 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5760.0 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5788.1 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5820.8 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5849.8 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5880.1 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5916.7 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5950.8 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5976.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.772962 eV activation energy (<-) = 1.772962 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3879715 0.779283 F 3 -17181.4466429 0.884123 F 4 -17180.8108282 0.814361 F 5 -17180.8091576 0.540713 F 6 -17181.0943653 0.811039 F 7 -17182.0265416 0.481266 F 8 -17182.4576526 0.447427 F 9 -17182.1599878 0.314885 F 10 -17181.4127346 0.308510 F 11 -17180.4213393 0.730421 F 12 -17181.3024187 0.835007 F 13 -17182.0969413 0.444939 F 14 -17182.3431142 0.384521 F 15 -17182.1943013 0.997393 T path length = 25.963 bohr inter-image distance = 1.854 bohr ------------------------------ iteration 18 ------------------------------ tcpu = 5998.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6027.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6050.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6089.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6118.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6153.2 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6185.0 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6205.7 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6234.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6265.9 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6300.9 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6337.5 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6367.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.723567 eV activation energy (<-) = 1.723567 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3739771 0.239618 F 3 -17181.4702473 0.797577 F 4 -17180.8800103 0.630181 F 5 -17180.8337471 0.425110 F 6 -17181.1536029 0.455317 F 7 -17182.0770481 0.321585 F 8 -17182.4572163 0.202799 F 9 -17182.1825590 0.289818 F 10 -17181.4431186 0.306268 F 11 -17180.4707345 0.381942 F 12 -17181.3281073 0.331193 F 13 -17182.1136850 0.383932 F 14 -17182.3487035 0.391594 F 15 -17182.1943013 0.997393 T path length = 26.173 bohr inter-image distance = 1.869 bohr ------------------------------ iteration 19 ------------------------------ tcpu = 6403.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6434.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6470.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6500.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6534.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6570.1 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6598.9 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6620.8 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6649.4 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6688.1 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6723.3 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6752.2 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6794.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.675817 eV activation energy (<-) = 1.675818 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3671870 0.250654 F 3 -17181.4051607 0.511003 F 4 -17180.9719579 0.574688 F 5 -17180.8637643 0.391403 F 6 -17181.1982259 0.365575 F 7 -17182.0932970 0.229654 F 8 -17182.4565506 0.106484 F 9 -17182.2036604 0.221416 F 10 -17181.4708433 0.363679 F 11 -17180.5184836 0.270729 F 12 -17181.3044799 0.149286 F 13 -17182.1322779 0.224939 F 14 -17182.3586107 0.386593 F 15 -17182.1943013 0.997393 T path length = 26.537 bohr inter-image distance = 1.896 bohr ------------------------------ iteration 20 ------------------------------ tcpu = 6813.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6836.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6870.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6900.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6933.1 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6969.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6997.9 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7019.1 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7047.4 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7079.5 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7115.1 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7155.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7188.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.631303 eV activation energy (<-) = 1.631303 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3591472 0.297679 F 3 -17181.3393289 0.349607 F 4 -17181.0674767 0.341300 F 5 -17180.8983163 0.388140 F 6 -17181.2387175 0.261419 F 7 -17182.1025846 0.137541 F 8 -17182.4556410 0.058598 F 9 -17182.2250387 0.182113 F 10 -17181.5206506 0.396416 F 11 -17180.5629983 0.318454 F 12 -17181.2661297 0.353918 F 13 -17182.1436603 0.204881 F 14 -17182.3711968 0.350144 F 15 -17182.1943013 0.997393 T path length = 27.115 bohr inter-image distance = 1.937 bohr ------------------------------ iteration 21 ------------------------------ tcpu = 7216.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7239.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7273.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7307.8 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7347.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7393.2 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7419.9 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7443.5 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7471.1 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7507.0 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7546.3 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7582.8 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7619.9 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.588038 eV activation energy (<-) = 1.588038 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3470867 0.268337 F 3 -17181.2851318 0.234658 F 4 -17181.1176735 0.206362 F 5 -17180.9386008 0.337342 F 6 -17181.2670335 0.195427 F 7 -17182.0964785 0.220018 F 8 -17182.4547654 0.073865 F 9 -17182.2447427 0.148642 F 10 -17181.5983558 0.427985 F 11 -17180.6062630 0.467502 F 12 -17181.2295801 0.402990 F 13 -17182.1435866 0.150729 F 14 -17182.3836059 0.314297 F 15 -17182.1943013 0.997393 T path length = 27.865 bohr inter-image distance = 1.990 bohr ------------------------------ iteration 22 ------------------------------ tcpu = 7640.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7662.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7695.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7720.9 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7757.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7782.1 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7814.4 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7837.2 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7865.0 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7896.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7933.9 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7970.0 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8009.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.558213 eV activation energy (<-) = 1.558213 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3412602 0.175586 F 3 -17181.2810910 0.260869 F 4 -17181.1244863 0.223054 F 5 -17180.9516430 0.324927 F 6 -17181.2772623 0.148134 F 7 -17182.0851793 0.112998 F 8 -17182.4552033 0.116663 F 9 -17182.2469010 0.132549 F 10 -17181.6169436 0.373211 F 11 -17180.6360883 0.398850 F 12 -17181.2234562 0.212939 F 13 -17182.1469265 0.129616 F 14 -17182.3844993 0.277534 F 15 -17182.1943013 0.997393 T path length = 27.960 bohr inter-image distance = 1.997 bohr ------------------------------ iteration 23 ------------------------------ tcpu = 8028.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8050.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8074.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8107.3 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8144.4 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8172.6 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8204.8 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8233.8 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8267.1 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8301.5 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8338.8 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8374.1 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8405.6 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.531674 eV activation energy (<-) = 1.531674 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3382884 0.141555 F 3 -17181.2668514 0.225054 F 4 -17181.1308793 0.215038 F 5 -17180.9667026 0.317479 F 6 -17181.2827780 0.138269 F 7 -17182.0755630 0.108440 F 8 -17182.4553069 0.101456 F 9 -17182.2448456 0.130506 F 10 -17181.6499170 0.263286 F 11 -17180.6626274 0.413388 F 12 -17181.2116280 0.114712 F 13 -17182.1487091 0.119286 F 14 -17182.3888775 0.231137 F 15 -17182.1943013 0.997393 T path length = 28.187 bohr inter-image distance = 2.013 bohr ------------------------------ iteration 24 ------------------------------ tcpu = 8424.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8451.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8489.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8527.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8565.3 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8599.6 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8631.5 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8660.0 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8696.7 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8736.1 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8773.9 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8811.4 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8846.3 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.442039 eV activation energy (<-) = 1.442039 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3311699 0.179321 F 3 -17181.2815680 0.433058 F 4 -17181.1446901 0.290038 F 5 -17181.0012909 0.247836 F 6 -17181.2914209 0.223879 F 7 -17182.0400437 0.103185 F 8 -17182.4561087 0.081453 F 9 -17182.2242148 0.282062 F 10 -17181.7011497 0.427237 F 11 -17180.7522618 0.437167 F 12 -17181.1825086 0.220047 F 13 -17182.1562071 0.095518 F 14 -17182.4020022 0.223206 F 15 -17182.1943013 0.997393 T path length = 28.840 bohr inter-image distance = 2.060 bohr ------------------------------ iteration 25 ------------------------------ tcpu = 8869.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8898.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8933.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8969.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9015.0 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9041.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9063.8 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9086.9 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9114.2 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9141.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9179.0 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9215.0 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9252.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.385312 eV activation energy (<-) = 1.385312 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3382724 0.205222 F 3 -17181.3241460 0.505827 F 4 -17181.1466761 0.114796 F 5 -17181.0157718 0.219459 F 6 -17181.2873025 0.107057 F 7 -17182.0239842 0.101156 F 8 -17182.4567352 0.060579 F 9 -17182.2049432 0.324321 F 10 -17181.6744616 0.459944 F 11 -17180.8089892 0.263988 F 12 -17181.1756941 0.219109 F 13 -17182.1596418 0.078750 F 14 -17182.4105368 0.154118 F 15 -17182.1943013 0.997393 T path length = 29.101 bohr inter-image distance = 2.079 bohr ------------------------------ iteration 26 ------------------------------ tcpu = 9275.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9309.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9349.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9391.9 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9440.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9480.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9507.9 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9540.2 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9570.6 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9606.7 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9647.1 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9687.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9724.9 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.325508 eV activation energy (<-) = 1.325508 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3617631 0.239170 F 3 -17181.4400538 0.536769 F 4 -17181.1523984 0.117929 F 5 -17181.0395909 0.160071 F 6 -17181.2853237 0.068507 F 7 -17181.9824199 0.147547 F 8 -17182.4581206 0.178471 F 9 -17182.1572676 0.347349 F 10 -17181.6122757 0.840060 F 11 -17180.8687930 0.311451 F 12 -17181.1200105 0.264356 F 13 -17182.1641762 0.121094 F 14 -17182.4257294 0.171641 F 15 -17182.1943013 0.997393 T path length = 29.813 bohr inter-image distance = 2.129 bohr ------------------------------ iteration 27 ------------------------------ tcpu = 9752.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9789.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9826.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9861.8 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9890.4 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9915.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9948.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9979.2 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9997.8 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10035.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10072.4 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10101.1 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10141.5 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.307176 eV activation energy (<-) = 1.307177 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3697411 0.224541 F 3 -17181.4690949 0.463728 F 4 -17181.1576397 0.115543 F 5 -17181.0401828 0.153543 F 6 -17181.2854233 0.066014 F 7 -17181.9906891 0.104326 F 8 -17182.4593085 0.185159 F 9 -17182.1516824 0.402794 F 10 -17181.5528913 0.310610 F 11 -17180.8871247 0.532462 F 12 -17181.1378390 0.163775 F 13 -17182.1625255 0.044349 F 14 -17182.4278373 0.182716 F 15 -17182.1943013 0.997393 T path length = 29.768 bohr inter-image distance = 2.126 bohr ------------------------------ iteration 28 ------------------------------ tcpu = 10174.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10208.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10248.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10286.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10328.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10366.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10393.6 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10423.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10451.8 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10501.5 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10545.7 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10587.4 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10620.3 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.336557 eV activation energy (<-) = 1.336557 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.3949562 0.185311 F 3 -17181.5283280 0.384818 F 4 -17181.1734688 0.330734 F 5 -17181.0487543 0.159390 F 6 -17181.2839357 0.129747 F 7 -17181.9870783 0.177354 F 8 -17182.4620331 0.324985 F 9 -17182.1231376 0.324120 F 10 -17181.4311189 0.301141 F 11 -17180.8577446 0.319037 F 12 -17181.0923839 1.021001 F 13 -17182.1618218 0.131096 F 14 -17182.4397562 0.136871 F 15 -17182.1943013 0.997393 T path length = 30.238 bohr inter-image distance = 2.160 bohr ------------------------------ iteration 29 ------------------------------ tcpu = 10648.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10675.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10718.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10757.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10807.3 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10841.6 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10878.0 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10908.8 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10939.0 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10978.0 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11017.7 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11061.9 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11097.8 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.320520 eV activation energy (<-) = 1.320521 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4108865 0.162656 F 3 -17181.4840342 1.053802 F 4 -17181.2025605 0.359753 F 5 -17181.0510391 0.482432 F 6 -17181.2773302 0.068194 F 7 -17182.0042857 0.148340 F 8 -17182.4613145 0.342977 F 9 -17182.1283336 0.251612 F 10 -17181.3033538 0.266595 F 11 -17180.8737807 0.711245 F 12 -17181.1564011 0.339367 F 13 -17182.1572778 0.441155 F 14 -17182.4495678 0.072401 F 15 -17182.1943013 0.997393 T path length = 30.925 bohr inter-image distance = 2.209 bohr ------------------------------ iteration 30 ------------------------------ tcpu = 11126.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11154.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11195.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11231.4 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11274.1 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11309.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11338.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11368.7 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11399.2 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11440.2 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11488.8 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11526.5 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11570.2 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.332536 eV activation energy (<-) = 1.332536 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4015867 0.265029 F 3 -17181.5535178 0.367465 F 4 -17181.1992095 0.086157 F 5 -17181.0500610 0.301382 F 6 -17181.2791255 0.138897 F 7 -17182.0070463 0.105568 F 8 -17182.4616953 0.298080 F 9 -17182.1269178 0.271913 F 10 -17181.3704543 0.259295 F 11 -17180.8617652 0.271114 F 12 -17181.1521612 0.308738 F 13 -17182.1629088 0.186990 F 14 -17182.4457935 0.109646 F 15 -17182.1943013 0.997393 T path length = 30.596 bohr inter-image distance = 2.185 bohr ------------------------------ iteration 31 ------------------------------ tcpu = 11593.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11624.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11665.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11704.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11736.8 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11771.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11844.9 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11910.8 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12000.8 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12152.6 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12267.5 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12416.3 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12542.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.337284 eV activation energy (<-) = 1.337284 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4082392 0.261089 F 3 -17181.5654279 0.315530 F 4 -17181.2063552 0.115224 F 5 -17181.0500329 0.177676 F 6 -17181.2759910 0.176138 F 7 -17182.0159149 0.092444 F 8 -17182.4601393 0.281154 F 9 -17182.1298759 0.238124 F 10 -17181.3417797 0.226865 F 11 -17180.8570171 0.258666 F 12 -17181.1652908 0.352854 F 13 -17182.1650009 0.136607 F 14 -17182.4484733 0.090771 F 15 -17182.1943013 0.997393 T path length = 30.747 bohr inter-image distance = 2.196 bohr ------------------------------ iteration 32 ------------------------------ tcpu = 12672.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12769.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12909.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13051.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13178.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13263.6 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13370.5 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13490.5 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13580.8 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13667.4 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13786.7 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13926.4 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13998.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.334634 eV activation energy (<-) = 1.334635 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4167881 0.173730 F 3 -17181.5766977 0.141843 F 4 -17181.2076874 0.134128 F 5 -17181.0511530 0.123838 F 6 -17181.2681854 0.070263 F 7 -17182.0298749 0.098009 F 8 -17182.4572611 0.229902 F 9 -17182.1328656 0.223140 F 10 -17181.3148966 0.148912 F 11 -17180.8596666 0.428638 F 12 -17181.2027238 0.105722 F 13 -17182.1668247 0.240461 F 14 -17182.4511733 0.077332 F 15 -17182.1943013 0.997393 T path length = 30.808 bohr inter-image distance = 2.201 bohr ------------------------------ iteration 33 ------------------------------ tcpu = 14069.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14136.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14208.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14296.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14375.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14423.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14473.8 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14537.2 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14594.4 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14687.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14767.0 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14837.4 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14918.3 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.354585 eV activation energy (<-) = 1.354586 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4250835 0.079467 F 3 -17181.5801456 0.208151 F 4 -17181.2013723 0.128188 F 5 -17181.0527684 0.167691 F 6 -17181.2639638 0.063902 F 7 -17182.0389955 0.077581 F 8 -17182.4529212 0.198082 F 9 -17182.1284032 0.172626 F 10 -17181.2966407 0.382459 F 11 -17180.8397157 0.227922 F 12 -17181.2120820 0.450077 F 13 -17182.1635777 0.125476 F 14 -17182.4544550 0.081128 F 15 -17182.1943013 0.997393 T path length = 30.909 bohr inter-image distance = 2.208 bohr ------------------------------ iteration 34 ------------------------------ tcpu = 14966.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15021.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15098.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15143.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15213.1 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15278.6 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15321.8 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15383.3 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15434.7 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15521.9 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15603.3 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15708.0 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15787.8 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.344132 eV activation energy (<-) = 1.344133 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4277272 0.124906 F 3 -17181.5834922 0.198502 F 4 -17181.2027851 0.049281 F 5 -17181.0535378 0.123064 F 6 -17181.2646002 0.160936 F 7 -17182.0440975 0.130938 F 8 -17182.4510542 0.152618 F 9 -17182.1269100 0.248917 F 10 -17181.2561762 0.128086 F 11 -17180.8501687 0.516939 F 12 -17181.2444927 0.218471 F 13 -17182.1637313 0.127409 F 14 -17182.4561274 0.087911 F 15 -17182.1943013 0.997393 T path length = 30.978 bohr inter-image distance = 2.213 bohr ------------------------------ iteration 35 ------------------------------ tcpu = 15857.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15980.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16130.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16255.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16383.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16484.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16573.6 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16681.3 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16794.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16952.6 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 17092.9 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 17232.8 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 17347.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.352040 eV activation energy (<-) = 1.352040 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4346226 0.143096 F 3 -17181.5853033 0.258896 F 4 -17181.1992677 0.081424 F 5 -17181.0533762 0.119204 F 6 -17181.2652400 0.164352 F 7 -17182.0595167 0.088765 F 8 -17182.4429697 0.196818 F 9 -17182.1208566 0.284696 F 10 -17181.2121269 0.217308 F 11 -17180.8422611 0.448384 F 12 -17181.2730180 0.255644 F 13 -17182.1544811 0.086492 F 14 -17182.4595546 0.061669 F 15 -17182.1943013 0.997393 T path length = 31.188 bohr inter-image distance = 2.228 bohr ------------------------------ iteration 36 ------------------------------ tcpu = 17431.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 17548.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 17773.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 17912.3 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18091.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18160.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18231.8 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18300.3 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18358.5 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18455.5 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18542.7 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18611.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18678.3 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.364687 eV activation energy (<-) = 1.364687 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4386874 0.117210 F 3 -17181.5986300 0.182867 F 4 -17181.2004454 0.150815 F 5 -17181.0547788 0.147335 F 6 -17181.2757927 0.149109 F 7 -17182.0846005 0.163464 F 8 -17182.4287251 0.265188 F 9 -17182.1054683 0.151174 F 10 -17181.1735635 0.590507 F 11 -17180.8296139 0.368540 F 12 -17181.2731436 0.313357 F 13 -17182.1415926 0.230188 F 14 -17182.4624387 0.077132 F 15 -17182.1943013 0.997393 T path length = 31.529 bohr inter-image distance = 2.252 bohr ------------------------------ iteration 37 ------------------------------ tcpu = 18741.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18811.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18914.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 18998.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19077.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19162.3 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19237.5 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19313.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19378.2 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19462.4 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19572.3 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19657.7 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19701.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.362044 eV activation energy (<-) = 1.362044 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4440869 0.165622 F 3 -17181.6011858 0.176260 F 4 -17181.2025599 0.123645 F 5 -17181.0552122 0.128436 F 6 -17181.2848669 0.135809 F 7 -17182.1263418 0.196790 F 8 -17182.3975962 0.403066 F 9 -17182.0940906 0.277257 F 10 -17181.1410736 0.530212 F 11 -17180.8322576 0.123261 F 12 -17181.3038966 0.118596 F 13 -17182.1237733 0.298157 F 14 -17182.4648127 0.083032 F 15 -17182.1943013 0.997393 T path length = 32.095 bohr inter-image distance = 2.293 bohr ------------------------------ iteration 38 ------------------------------ tcpu = 19765.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19833.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 19925.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20001.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20077.1 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20162.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20242.3 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20315.9 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20385.3 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20461.2 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20557.9 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20639.2 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20721.0 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.362714 eV activation energy (<-) = 1.362714 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4476428 0.268636 F 3 -17181.5952294 0.205216 F 4 -17181.2049291 0.117654 F 5 -17181.0550905 0.107883 F 6 -17181.2947525 0.180133 F 7 -17182.1761342 0.223223 F 8 -17182.3494398 0.592247 F 9 -17182.0760428 0.598850 F 10 -17181.1447609 0.307336 F 11 -17180.8315873 0.209233 F 12 -17181.3249991 0.329249 F 13 -17182.1086975 0.415097 F 14 -17182.4651065 0.095127 F 15 -17182.1943013 0.997393 T path length = 32.783 bohr inter-image distance = 2.342 bohr ------------------------------ iteration 39 ------------------------------ tcpu = 20805.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 20919.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21005.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21067.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21150.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21231.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21330.4 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21411.0 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21505.4 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21634.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21748.5 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21846.1 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21963.2 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.361359 eV activation energy (<-) = 1.361359 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4486626 0.189447 F 3 -17181.5881382 0.194763 F 4 -17181.2075985 0.147713 F 5 -17181.0568554 0.094470 F 6 -17181.3020002 0.164955 F 7 -17182.2118647 0.071831 F 8 -17182.3148048 0.636848 F 9 -17182.0367863 0.457493 F 10 -17181.1556316 0.456981 F 11 -17180.8329422 0.187696 F 12 -17181.3080347 0.285903 F 13 -17182.1339627 0.426662 F 14 -17182.4651601 0.055733 F 15 -17182.1943013 0.997393 T path length = 32.805 bohr inter-image distance = 2.343 bohr ------------------------------ iteration 40 ------------------------------ tcpu = 22017.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22101.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22223.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22305.7 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22402.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22476.3 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22516.0 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22550.1 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22601.0 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22658.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22738.5 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22792.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22856.2 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.359492 eV activation energy (<-) = 1.359492 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4488744 0.062686 F 3 -17181.5846721 0.157605 F 4 -17181.2010257 0.091116 F 5 -17181.0582512 0.333917 F 6 -17181.3168577 0.091494 F 7 -17182.2348724 0.139144 F 8 -17182.2759884 0.649863 F 9 -17181.9637333 0.477714 F 10 -17181.1584365 0.271086 F 11 -17180.8348091 0.065340 F 12 -17181.2829067 0.284932 F 13 -17182.1586806 0.295437 F 14 -17182.4653266 0.095835 F 15 -17182.1943013 0.997393 T path length = 32.550 bohr inter-image distance = 2.325 bohr ------------------------------ iteration 41 ------------------------------ tcpu = 22898.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22941.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 22989.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23025.3 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23065.8 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23104.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23149.9 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23189.5 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23242.3 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23302.3 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23373.2 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23426.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23482.2 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.358665 eV activation energy (<-) = 1.358666 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4488908 0.084948 F 3 -17181.5768834 0.121423 F 4 -17181.2017297 0.315130 F 5 -17181.0572519 0.247214 F 6 -17181.3210569 0.086217 F 7 -17182.2289798 0.267183 F 8 -17182.2464790 0.799788 F 9 -17181.8576672 0.340492 F 10 -17181.1746953 0.447649 F 11 -17180.8356358 0.332246 F 12 -17181.2492231 0.180145 F 13 -17182.1638840 0.250644 F 14 -17182.4657824 0.136360 F 15 -17182.1943013 0.997393 T path length = 32.109 bohr inter-image distance = 2.293 bohr ------------------------------ iteration 42 ------------------------------ tcpu = 23514.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23554.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23613.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23673.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23725.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23773.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23842.2 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23890.2 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 23955.2 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24012.4 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24076.0 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24130.8 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24179.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.355204 eV activation energy (<-) = 1.355204 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4476685 0.087966 F 3 -17181.5764075 0.225420 F 4 -17181.1758906 0.375086 F 5 -17181.0578740 0.378710 F 6 -17181.3315635 0.639307 F 7 -17182.1928989 0.169590 F 8 -17182.1895796 0.762885 F 9 -17181.7066853 0.457175 F 10 -17181.1690326 0.223419 F 11 -17180.8390974 0.515146 F 12 -17181.2295586 0.123091 F 13 -17182.1483775 0.178283 F 14 -17182.4659828 0.200443 F 15 -17182.1943013 0.997393 T path length = 31.425 bohr inter-image distance = 2.245 bohr ------------------------------ iteration 43 ------------------------------ tcpu = 24206.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24262.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24322.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24369.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24425.4 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24479.3 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24531.4 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24574.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24643.6 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24704.4 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24751.6 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24819.0 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24870.3 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.354170 eV activation energy (<-) = 1.354171 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4468197 0.090618 F 3 -17181.5660051 0.036693 F 4 -17181.1732742 0.211674 F 5 -17181.0573964 0.187742 F 6 -17181.3245904 0.525438 F 7 -17182.1592976 0.090930 F 8 -17182.1212774 0.667574 F 9 -17181.5404773 0.345751 F 10 -17181.1670779 0.129129 F 11 -17180.8401308 0.297532 F 12 -17181.2017397 0.236532 F 13 -17182.1216468 0.199810 F 14 -17182.4653931 0.228072 F 15 -17182.1943013 0.997393 T path length = 30.943 bohr inter-image distance = 2.210 bohr ------------------------------ iteration 44 ------------------------------ tcpu = 24905.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 24958.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25016.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25058.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25095.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25146.2 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25190.2 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25236.8 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25299.6 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25357.4 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25423.8 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25491.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25544.2 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.353645 eV activation energy (<-) = 1.353646 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4470561 0.083056 F 3 -17181.5584719 0.192768 F 4 -17181.1767427 0.146669 F 5 -17181.0568563 0.679725 F 6 -17181.2996112 0.240810 F 7 -17182.1366047 0.321287 F 8 -17182.0428524 0.364315 F 9 -17181.3948782 0.277158 F 10 -17181.1560741 0.402516 F 11 -17180.8406558 0.216918 F 12 -17181.1950222 0.359068 F 13 -17182.1041678 0.200574 F 14 -17182.4632237 0.090686 F 15 -17182.1943013 0.997393 T path length = 30.632 bohr inter-image distance = 2.188 bohr ------------------------------ iteration 45 ------------------------------ tcpu = 25574.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25616.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25666.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25713.4 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25763.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25814.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25873.8 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25912.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 25965.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26028.8 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26092.6 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26153.2 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26204.8 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.354069 eV activation energy (<-) = 1.354069 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4477870 0.101276 F 3 -17181.5646674 0.113794 F 4 -17181.1828245 0.340656 F 5 -17181.0563117 0.231194 F 6 -17181.2983276 0.197424 F 7 -17182.1608350 0.076456 F 8 -17182.0531258 0.359652 F 9 -17181.4115192 0.329921 F 10 -17181.1494727 0.187374 F 11 -17180.8402324 0.511830 F 12 -17181.2120887 0.185325 F 13 -17182.1170755 0.194614 F 14 -17182.4637267 0.064303 F 15 -17182.1943013 0.997393 T path length = 30.663 bohr inter-image distance = 2.190 bohr ------------------------------ iteration 46 ------------------------------ tcpu = 26237.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26290.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26330.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26389.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26444.4 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26515.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26563.2 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26961.1 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 27683.6 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 27892.2 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28002.7 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28088.3 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28209.5 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.354756 eV activation energy (<-) = 1.354756 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4499040 0.077186 F 3 -17181.5693119 0.224169 F 4 -17181.2019549 0.119197 F 5 -17181.0569987 0.398352 F 6 -17181.2852987 0.119352 F 7 -17182.1626421 0.071916 F 8 -17182.0428036 0.388889 F 9 -17181.3724811 0.233833 F 10 -17181.1403527 0.485696 F 11 -17180.8395452 0.217701 F 12 -17181.2280870 0.294917 F 13 -17182.1301019 0.173277 F 14 -17182.4639568 0.104241 F 15 -17182.1943013 0.997393 T path length = 30.669 bohr inter-image distance = 2.191 bohr ------------------------------ iteration 47 ------------------------------ tcpu = 28295.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28410.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28521.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28636.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28694.8 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28756.6 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28808.2 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28854.8 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28910.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 28968.6 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29026.4 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29086.1 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29148.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.348942 eV activation energy (<-) = 1.348942 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4549875 0.222116 F 3 -17181.5946267 0.108309 F 4 -17181.2318119 0.244460 F 5 -17181.0586585 0.207252 F 6 -17181.2562736 0.389282 F 7 -17182.1571884 0.138135 F 8 -17182.0531114 0.414611 F 9 -17181.3047620 0.249233 F 10 -17181.0915672 0.284410 F 11 -17180.8453594 0.766838 F 12 -17181.2878391 0.141734 F 13 -17182.1561462 0.316753 F 14 -17182.4654363 0.145440 F 15 -17182.1943013 0.997393 T path length = 30.768 bohr inter-image distance = 2.198 bohr ------------------------------ iteration 48 ------------------------------ tcpu = 29180.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29233.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29290.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29345.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29396.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29453.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29509.3 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29561.5 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29618.0 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29672.9 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29745.4 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29804.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29849.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.329221 eV activation energy (<-) = 1.329221 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4601455 0.236652 F 3 -17181.6181407 0.147412 F 4 -17181.2585335 0.364101 F 5 -17181.0615701 0.141505 F 6 -17181.2190255 0.122243 F 7 -17182.1439365 0.261129 F 8 -17182.0825290 0.210829 F 9 -17181.2648906 0.307645 F 10 -17181.0521196 0.405641 F 11 -17180.8650803 0.358775 F 12 -17181.3366019 0.359221 F 13 -17182.1650852 0.284143 F 14 -17182.4658047 0.101347 F 15 -17182.1943013 0.997393 T path length = 31.059 bohr inter-image distance = 2.219 bohr ------------------------------ iteration 49 ------------------------------ tcpu = 29879.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29920.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 29978.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30032.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30080.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30134.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30172.6 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30231.9 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30288.7 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30345.7 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30403.5 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30468.6 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30525.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.302469 eV activation energy (<-) = 1.302470 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4629887 0.241072 F 3 -17181.6426873 0.166872 F 4 -17181.2806568 0.465318 F 5 -17181.0625532 0.233377 F 6 -17181.1870703 0.138912 F 7 -17182.1269748 0.175091 F 8 -17182.0858976 0.318616 F 9 -17181.2578781 0.512975 F 10 -17181.0104976 0.208999 F 11 -17180.8918318 0.418772 F 12 -17181.3879531 0.476900 F 13 -17182.1418038 0.241596 F 14 -17182.4650196 0.060354 F 15 -17182.1943013 0.997393 T path length = 31.514 bohr inter-image distance = 2.251 bohr ------------------------------ iteration 50 ------------------------------ tcpu = 30558.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30598.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30652.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30721.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30775.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30809.6 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30850.2 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30910.3 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 30969.5 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31017.0 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31066.0 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31118.9 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31170.6 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.277048 eV activation energy (<-) = 1.277048 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4631807 0.166855 F 3 -17181.6546610 0.165539 F 4 -17181.2979996 0.246729 F 5 -17181.0673439 0.238974 F 6 -17181.1795830 0.076990 F 7 -17182.1228314 0.164252 F 8 -17182.0846426 0.273556 F 9 -17181.2842790 0.473695 F 10 -17180.9977122 0.205630 F 11 -17180.9172530 0.302343 F 12 -17181.4175233 0.322071 F 13 -17182.1217336 0.316820 F 14 -17182.4652047 0.057569 F 15 -17182.1943013 0.997393 T path length = 31.576 bohr inter-image distance = 2.255 bohr ------------------------------ iteration 51 ------------------------------ tcpu = 31205.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31254.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31303.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31362.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31418.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31463.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31492.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31541.0 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31591.3 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31651.8 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31700.8 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31754.5 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31806.6 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.244071 eV activation energy (<-) = 1.244071 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4623181 0.148070 F 3 -17181.6752401 0.090392 F 4 -17181.3089460 0.129129 F 5 -17181.0699040 0.085005 F 6 -17181.1758995 0.288253 F 7 -17182.1216263 0.119318 F 8 -17182.0973838 0.387091 F 9 -17181.3157045 0.392042 F 10 -17180.9974779 0.739493 F 11 -17180.9502298 0.413406 F 12 -17181.4572435 0.363129 F 13 -17182.0544537 0.272551 F 14 -17182.4655457 0.159784 F 15 -17182.1943013 0.997393 T path length = 31.747 bohr inter-image distance = 2.268 bohr ------------------------------ iteration 52 ------------------------------ tcpu = 31859.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31903.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 31956.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32015.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32069.0 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32113.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32152.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32214.5 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32273.0 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32331.7 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32380.5 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32434.7 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32487.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.236738 eV activation energy (<-) = 1.236738 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4606536 0.064509 F 3 -17181.6883477 0.075670 F 4 -17181.3065454 0.072755 F 5 -17181.0728668 0.262142 F 6 -17181.1852880 0.115027 F 7 -17182.1147297 0.186989 F 8 -17182.0957651 0.121516 F 9 -17181.3508087 0.445051 F 10 -17180.9691983 0.769540 F 11 -17180.9575628 0.804477 F 12 -17181.5004693 0.169710 F 13 -17181.9491067 0.315746 F 14 -17182.4660775 0.293125 F 15 -17182.1943013 0.997393 T path length = 31.813 bohr inter-image distance = 2.272 bohr ------------------------------ iteration 53 ------------------------------ tcpu = 32528.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32584.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32636.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32687.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32738.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32791.2 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32849.2 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32903.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32960.5 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33017.7 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33068.0 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33131.1 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33186.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.210756 eV activation energy (<-) = 1.210756 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4578904 0.103933 F 3 -17181.7009931 0.101434 F 4 -17181.3014064 0.176403 F 5 -17181.0745584 0.225768 F 6 -17181.1867834 0.281321 F 7 -17182.1297328 0.070688 F 8 -17182.0997488 0.346481 F 9 -17181.3421153 0.328293 F 10 -17180.9835454 1.143244 F 11 -17181.0061673 0.692427 F 12 -17181.5470807 0.782376 F 13 -17181.6864163 0.495949 F 14 -17182.4645191 0.734783 F 15 -17182.1943013 0.997393 T path length = 32.160 bohr inter-image distance = 2.297 bohr ------------------------------ iteration 54 ------------------------------ tcpu = 33225.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33276.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33338.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33386.4 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33444.4 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33487.7 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33539.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33607.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33670.7 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33721.8 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33776.5 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33851.0 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33909.9 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.235402 eV activation energy (<-) = 1.235402 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4539084 0.161817 F 3 -17181.7152033 0.197059 F 4 -17181.2842585 0.194453 F 5 -17181.0784468 0.087149 F 6 -17181.1977890 0.110232 F 7 -17182.1430980 0.200339 F 8 -17182.0846217 0.226198 F 9 -17181.2964366 0.725384 F 10 -17180.9588992 0.344658 F 11 -17181.0459384 0.200993 F 12 -17181.6502025 0.607830 F 13 -17181.0859559 1.918112 F 14 -17182.4457947 1.085142 F 15 -17182.1943013 0.997393 T path length = 32.564 bohr inter-image distance = 2.326 bohr ------------------------------ iteration 55 ------------------------------ tcpu = 33958.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 33989.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34045.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34102.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34140.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34176.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34211.4 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34272.0 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34334.4 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34385.7 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34429.5 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34490.4 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34557.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.242474 eV activation energy (<-) = 1.242474 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4558969 0.160691 F 3 -17181.7052571 0.126534 F 4 -17181.2886446 0.166360 F 5 -17181.0791214 0.126240 F 6 -17181.2007870 0.139246 F 7 -17182.1587942 0.261560 F 8 -17182.0752949 0.272923 F 9 -17181.3407856 0.620673 F 10 -17180.9518275 0.306327 F 11 -17181.0529782 0.475246 F 12 -17181.6848878 0.212671 F 13 -17181.1313920 1.638144 F 14 -17182.4054290 0.367067 F 15 -17182.1943013 0.997393 T path length = 32.158 bohr inter-image distance = 2.297 bohr ------------------------------ iteration 56 ------------------------------ tcpu = 34609.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34661.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34705.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34755.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34807.1 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34861.0 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34896.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 34946.9 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35013.6 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35067.7 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35118.3 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35185.8 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35248.4 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.239228 eV activation energy (<-) = 1.239228 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4578868 0.122157 F 3 -17181.7006142 0.131429 F 4 -17181.2946281 0.143421 F 5 -17181.0778080 0.124058 F 6 -17181.1988063 0.135439 F 7 -17182.1562578 0.112670 F 8 -17182.0920703 0.146654 F 9 -17181.3433134 0.307152 F 10 -17180.9550735 0.466403 F 11 -17181.0404526 0.187965 F 12 -17181.6320003 0.451639 F 13 -17181.6035487 0.601503 F 14 -17182.4465766 0.537262 F 15 -17182.1943013 0.997393 T path length = 31.987 bohr inter-image distance = 2.285 bohr ------------------------------ iteration 57 ------------------------------ tcpu = 35299.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35328.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35387.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35441.9 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35482.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35525.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35577.5 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35617.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35674.5 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35730.8 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35778.1 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35840.7 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 35895.8 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.249136 eV activation energy (<-) = 1.249136 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4588403 0.116153 F 3 -17181.6954015 0.100701 F 4 -17181.2951042 0.132229 F 5 -17181.0779506 0.117477 F 6 -17181.2026946 0.120074 F 7 -17182.1633258 0.170499 F 8 -17182.0922080 0.142037 F 9 -17181.3446385 0.357323 F 10 -17180.9451652 0.147693 F 11 -17181.0444177 0.175261 F 12 -17181.6105935 0.206981 F 13 -17181.6322330 0.727858 F 14 -17182.4584689 0.112795 F 15 -17182.1943013 0.997393 T path length = 32.058 bohr inter-image distance = 2.290 bohr ------------------------------ iteration 58 ------------------------------ tcpu = 35954.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36000.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36060.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36137.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36202.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36246.3 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36314.6 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36426.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36491.0 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36549.0 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36599.0 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36656.0 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36718.2 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.256135 eV activation energy (<-) = 1.256135 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4616209 0.070317 F 3 -17181.6814016 0.099881 F 4 -17181.2950389 0.117513 F 5 -17181.0765203 0.132548 F 6 -17181.2101029 0.197835 F 7 -17182.1881275 0.085909 F 8 -17182.1003988 0.136777 F 9 -17181.3311147 0.130996 F 10 -17180.9381659 0.114122 F 11 -17181.0385933 0.219063 F 12 -17181.6132979 0.182816 F 13 -17181.7922337 0.764241 F 14 -17182.4636576 0.094045 F 15 -17182.1943013 0.997393 T path length = 32.095 bohr inter-image distance = 2.293 bohr ------------------------------ iteration 59 ------------------------------ tcpu = 36762.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36808.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36857.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36925.3 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36977.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37019.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37065.3 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37122.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37184.9 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37248.5 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37319.6 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37369.4 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37427.1 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.257584 eV activation energy (<-) = 1.257584 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4641687 0.083026 F 3 -17181.6559033 0.045997 F 4 -17181.2875895 0.100990 F 5 -17181.0736089 0.206385 F 6 -17181.2317439 0.165886 F 7 -17182.2239554 0.150404 F 8 -17182.1013798 0.106796 F 9 -17181.3101269 0.314895 F 10 -17180.9367172 0.160256 F 11 -17181.0493561 0.527700 F 12 -17181.5898278 1.373567 F 13 -17181.8081528 0.933644 F 14 -17182.4626641 1.133585 F 15 -17182.1943013 0.997393 T path length = 32.569 bohr inter-image distance = 2.326 bohr ------------------------------ iteration 60 ------------------------------ tcpu = 37472.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37530.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37588.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37651.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37701.9 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37743.7 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37795.4 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37850.4 self-consistency for image 9 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37930.1 self-consistency for image 10 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37993.6 self-consistency for image 11 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 38049.1 self-consistency for image 12 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 38111.5 self-consistency for image 13 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 38156.7 self-consistency for image 14 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.251588 eV activation energy (<-) = 1.251588 eV image energy (eV) error (eV/A) frozen 1 -17182.1943011 0.998235 T 2 -17182.4628221 0.079139 F 3 -17181.6722586 0.069784 F 4 -17181.2913646 0.124247 F 5 -17181.0750253 0.130701 F 6 -17181.2203018 0.125583 F 7 -17182.2031417 0.146372 F 8 -17182.0989949 0.080510 F 9 -17181.3352176 0.093461 F 10 -17180.9427134 0.045147 F 11 -17181.0428918 0.172851 F 12 -17181.6282545 0.148683 F 13 -17181.7506510 0.946514 F 14 -17182.4631851 0.193101 F 15 -17182.1943013 0.997393 T path length = 32.289 bohr inter-image distance = 2.306 bohr --------------------------------------------------------------------------- neb: reached the maximum number of steps NEB : 9h37m CPU 10h36m WALL This run was terminated on: 22:39:42 14Jun2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=